Diff of the two buildlogs: -- --- b1/build.log 2024-01-16 04:53:59.723246166 +0000 +++ b2/build.log 2024-01-16 06:54:16.145816417 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Mon Jan 15 15:29:37 -12 2024 -I: pbuilder-time-stamp: 1705375777 +I: Current time: Tue Jan 16 18:56:49 +14 2024 +I: pbuilder-time-stamp: 1705381009 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/bookworm-reproducible-base.tgz] I: copying local configuration @@ -35,49 +35,81 @@ dpkg-source: info: applying add-ctime.patch I: Not using root during the build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/7988/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/26182/tmp/hooks/D01_modify_environment starting +debug: Running on virt64c. +I: Changing host+domainname to test build reproducibility +I: Adding a custom variable just for the fun of it... +I: Changing /bin/sh to bash +'/bin/sh' -> '/bin/bash' +lrwxrwxrwx 1 root root 9 Jan 16 04:57 /bin/sh -> /bin/bash +I: Setting pbuilder2's login shell to /bin/bash +I: Setting pbuilder2's GECOS to second user,second room,second work-phone,second home-phone,second other +I: user script /srv/workspace/pbuilder/26182/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/26182/tmp/hooks/D02_print_environment starting I: set - BUILDDIR='/build/reproducible-path' - BUILDUSERGECOS='first user,first room,first work-phone,first home-phone,first other' - BUILDUSERNAME='pbuilder1' - BUILD_ARCH='armhf' - DEBIAN_FRONTEND='noninteractive' - DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=3 ' - DISTRIBUTION='bookworm' - HOME='/root' - HOST_ARCH='armhf' + BASH=/bin/sh + BASHOPTS=checkwinsize:cmdhist:complete_fullquote:extquote:force_fignore:globasciiranges:globskipdots:hostcomplete:interactive_comments:patsub_replacement:progcomp:promptvars:sourcepath + BASH_ALIASES=() + BASH_ARGC=() + BASH_ARGV=() + BASH_CMDS=() + BASH_LINENO=([0]="12" [1]="0") + BASH_LOADABLES_PATH=/usr/local/lib/bash:/usr/lib/bash:/opt/local/lib/bash:/usr/pkg/lib/bash:/opt/pkg/lib/bash:. + BASH_SOURCE=([0]="/tmp/hooks/D02_print_environment" [1]="/tmp/hooks/D02_print_environment") + BASH_VERSINFO=([0]="5" [1]="2" [2]="15" [3]="1" [4]="release" [5]="arm-unknown-linux-gnueabihf") + BASH_VERSION='5.2.15(1)-release' + BUILDDIR=/build/reproducible-path + BUILDUSERGECOS='second user,second room,second work-phone,second home-phone,second other' + BUILDUSERNAME=pbuilder2 + BUILD_ARCH=armhf + DEBIAN_FRONTEND=noninteractive + DEB_BUILD_OPTIONS='buildinfo=+all reproducible=+all parallel=4 ' + DIRSTACK=() + DISTRIBUTION=bookworm + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=arm + HOST_ARCH=armhf IFS=' ' - INVOCATION_ID='b8810544379442ae9a0c8e3b0087d643' - LANG='C' - LANGUAGE='en_US:en' - LC_ALL='C' - MAIL='/var/mail/root' - OPTIND='1' - PATH='/usr/sbin:/usr/bin:/sbin:/bin:/usr/games' - PBCURRENTCOMMANDLINEOPERATION='build' - PBUILDER_OPERATION='build' - PBUILDER_PKGDATADIR='/usr/share/pbuilder' - PBUILDER_PKGLIBDIR='/usr/lib/pbuilder' - PBUILDER_SYSCONFDIR='/etc' - PPID='7988' - PS1='# ' - PS2='> ' + INVOCATION_ID=264c764396444a94bfae0e22088b5ef5 + LANG=C + LANGUAGE=it_CH:it + LC_ALL=C + MACHTYPE=arm-unknown-linux-gnueabihf + MAIL=/var/mail/root + OPTERR=1 + OPTIND=1 + OSTYPE=linux-gnueabihf + PATH=/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path + PBCURRENTCOMMANDLINEOPERATION=build + PBUILDER_OPERATION=build + PBUILDER_PKGDATADIR=/usr/share/pbuilder + PBUILDER_PKGLIBDIR=/usr/lib/pbuilder + PBUILDER_SYSCONFDIR=/etc + PIPESTATUS=([0]="0") + POSIXLY_CORRECT=y + PPID=26182 PS4='+ ' - PWD='/' - SHELL='/bin/bash' - SHLVL='2' - SUDO_COMMAND='/usr/bin/timeout -k 18.1h 18h /usr/bin/ionice -c 3 /usr/bin/nice /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.9xKejEJb/pbuilderrc_p8qs --distribution bookworm --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bookworm-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.9xKejEJb/b1 --logfile b1/build.log openbabel_3.1.1+dfsg-9.dsc' - SUDO_GID='113' - SUDO_UID='107' - SUDO_USER='jenkins' - TERM='unknown' - TZ='/usr/share/zoneinfo/Etc/GMT+12' - USER='root' - _='/usr/bin/systemd-run' - http_proxy='http://10.0.0.15:3142/' + PWD=/ + SHELL=/bin/bash + SHELLOPTS=braceexpand:errexit:hashall:interactive-comments:posix + SHLVL=3 + SUDO_COMMAND='/usr/bin/timeout -k 24.1h 24h /usr/bin/ionice -c 3 /usr/bin/nice -n 11 /usr/bin/unshare --uts -- /usr/sbin/pbuilder --build --configfile /srv/reproducible-results/rbuild-debian/r-b-build.9xKejEJb/pbuilderrc_hpeX --distribution bookworm --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/bookworm-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.9xKejEJb/b2 --logfile b2/build.log openbabel_3.1.1+dfsg-9.dsc' + SUDO_GID=113 + SUDO_UID=107 + SUDO_USER=jenkins + TERM=unknown + TZ=/usr/share/zoneinfo/Etc/GMT-14 + UID=0 + USER=root + _='I: set' + http_proxy=http://10.0.0.15:3142/ I: uname -a - Linux ff4a 6.1.0-17-armmp-lpae #1 SMP Debian 6.1.69-1 (2023-12-30) armv7l GNU/Linux + Linux i-capture-the-hostname 6.1.0-17-arm64 #1 SMP Debian 6.1.69-1 (2023-12-30) aarch64 GNU/Linux I: ls -l /bin total 4964 -rwxr-xr-x 1 root root 838488 Apr 23 2023 bash @@ -137,7 +169,7 @@ -rwxr-xr-x 1 root root 67600 Sep 20 2022 rmdir -rwxr-xr-x 1 root root 14152 Jul 28 23:46 run-parts -rwxr-xr-x 1 root root 133372 Jan 5 2023 sed - lrwxrwxrwx 1 root root 4 Jan 5 2023 sh -> dash + lrwxrwxrwx 1 root root 9 Jan 16 04:57 sh -> /bin/bash -rwxr-xr-x 1 root root 67584 Sep 20 2022 sleep -rwxr-xr-x 1 root root 67644 Sep 20 2022 stty -rwsr-xr-x 1 root root 50800 Mar 23 2023 su @@ -163,7 +195,7 @@ -rwxr-xr-x 1 root root 2206 Apr 10 2022 zless -rwxr-xr-x 1 root root 1842 Apr 10 2022 zmore -rwxr-xr-x 1 root root 4577 Apr 10 2022 znew -I: user script /srv/workspace/pbuilder/7988/tmp/hooks/D02_print_environment finished +I: user script /srv/workspace/pbuilder/26182/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -711,7 +743,7 @@ Get: 462 http://deb.debian.org/debian bookworm/main armhf texlive-latex-recommended all 2022.20230122-3 [8880 kB] Get: 463 http://deb.debian.org/debian bookworm/main armhf texlive-pictures all 2022.20230122-3 [15.8 MB] Get: 464 http://deb.debian.org/debian bookworm/main armhf texlive-latex-extra all 2022.20230122-4 [19.2 MB] -Fetched 332 MB in 23s (14.2 MB/s) +Fetched 332 MB in 14s (24.3 MB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libargon2-1:armhf. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 17881 files and directories currently installed.) @@ -2620,7 +2652,11 @@ Building tag database... -> Finished parsing the build-deps I: Building the package -I: Running cd /build/reproducible-path/openbabel-3.1.1+dfsg/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games" HOME="/nonexistent/first-build" dpkg-genchanges -S > ../openbabel_3.1.1+dfsg-9_source.changes +I: user script /srv/workspace/pbuilder/26182/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for bookworm +I: user script /srv/workspace/pbuilder/26182/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/openbabel-3.1.1+dfsg/ && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-buildpackage -us -uc -b && env PATH="/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/i/capture/the/path" HOME="/nonexistent/second-build" dpkg-genchanges -S > ../openbabel_3.1.1+dfsg-9_source.changes dpkg-buildpackage: info: source package openbabel dpkg-buildpackage: info: source version 3.1.1+dfsg-9 dpkg-buildpackage: info: source distribution unstable @@ -2784,7 +2820,7 @@ debian/rules override_dh_auto_build make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_auto_build - cd builddir && make -j3 "INSTALL=install --strip-program=true" VERBOSE=1 + cd builddir && make -j4 "INSTALL=install --strip-program=true" VERBOSE=1 make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/CMakeFiles /build/reproducible-path/openbabel-3.1.1+dfsg/builddir//CMakeFiles/progress.marks @@ -2796,12 +2832,14 @@ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/openbabel.dir/build.make src/CMakeFiles/openbabel.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/base.cpp.o [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/alias.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/base.cpp.o -MF CMakeFiles/openbabel.dir/base.cpp.o.d -o CMakeFiles/openbabel.dir/base.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/base.cpp -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/alias.cpp.o -MF CMakeFiles/openbabel.dir/alias.cpp.o.d -o CMakeFiles/openbabel.dir/alias.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/atom.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/alias.cpp.o -MF CMakeFiles/openbabel.dir/alias.cpp.o.d -o CMakeFiles/openbabel.dir/alias.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp +[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/base.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/atom.cpp.o -MF CMakeFiles/openbabel.dir/atom.cpp.o.d -o CMakeFiles/openbabel.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/atom.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/base.cpp.o -MF CMakeFiles/openbabel.dir/base.cpp.o.d -o CMakeFiles/openbabel.dir/base.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/base.cpp +[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bitvec.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/bitvec.cpp.o -MF CMakeFiles/openbabel.dir/bitvec.cpp.o.d -o CMakeFiles/openbabel.dir/bitvec.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bitvec.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/alias.cpp:19: @@ -2818,8 +2856,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bitvec.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/bitvec.cpp.o -MF CMakeFiles/openbabel.dir/bitvec.cpp.o.d -o CMakeFiles/openbabel.dir/bitvec.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bitvec.cpp [ 1%] Building CXX object src/CMakeFiles/openbabel.dir/bond.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/bond.cpp.o -MF CMakeFiles/openbabel.dir/bond.cpp.o.d -o CMakeFiles/openbabel.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/bond.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/bondtyper.cpp.o @@ -2828,6 +2864,8 @@ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/builder.cpp.o -MF CMakeFiles/openbabel.dir/builder.cpp.o.d -o CMakeFiles/openbabel.dir/builder.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/canon.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/canon.cpp.o -MF CMakeFiles/openbabel.dir/canon.cpp.o.d -o CMakeFiles/openbabel.dir/canon.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/canon.cpp +[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/chains.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/chains.cpp.o -MF CMakeFiles/openbabel.dir/chains.cpp.o.d -o CMakeFiles/openbabel.dir/chains.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/chains.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:31: @@ -2841,26 +2879,8 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 2%] Building CXX object src/CMakeFiles/openbabel.dir/chains.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/chains.cpp.o -MF CMakeFiles/openbabel.dir/chains.cpp.o.d -o CMakeFiles/openbabel.dir/chains.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/chains.cpp -In file included from /usr/include/c++/12/vector:70: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::vector3&}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:64: -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void OpenBabel::OBBuilder::LoadFragments()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:145:25: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ [ 2%] Building CXX object src/CMakeFiles/openbabel.dir/chargemodel.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/chargemodel.cpp.o -MF CMakeFiles/openbabel.dir/chargemodel.cpp.o.d -o CMakeFiles/openbabel.dir/chargemodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/chargemodel.cpp -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'std::vector OpenBabel::OBBuilder::GetFragmentCoord(std::string)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:193:25: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/chargemodel.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -2892,13 +2912,32 @@ | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/data.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/data.cpp.o -MF CMakeFiles/openbabel.dir/data.cpp.o.d -o CMakeFiles/openbabel.dir/data.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/data.cpp +[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/data_utilities.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/data_utilities.cpp.o -MF CMakeFiles/openbabel.dir/data_utilities.cpp.o.d -o CMakeFiles/openbabel.dir/data_utilities.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/data_utilities.cpp +In file included from /usr/include/c++/12/vector:70: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::vector3&}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:64: In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'static void OpenBabel::OBBuilder::ConnectFrags(OpenBabel::OBMol&, OpenBabel::OBMol&, std::vector, std::vector, std::vector)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:1448:26: + inlined from 'void OpenBabel::OBBuilder::LoadFragments()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:145:25: /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -[ 3%] Building CXX object src/CMakeFiles/openbabel.dir/data_utilities.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/data_utilities.cpp.o -MF CMakeFiles/openbabel.dir/data_utilities.cpp.o.d -o CMakeFiles/openbabel.dir/data_utilities.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/data_utilities.cpp +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/data.cpp:25: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBAtomHOF&}; _Tp = OpenBabel::OBAtomHOF; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:64: +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBAtomHOF; _Alloc = std::allocator]', + inlined from 'virtual void OpenBabel::OBAtomicHeatOfFormationTable::ParseLine(const char*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/data.cpp:120:31: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data_utilities.h:25, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/data_utilities.cpp:28: @@ -2906,6 +2945,11 @@ /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'std::vector OpenBabel::OBBuilder::GetFragmentCoord(std::string)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:193:25: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:64: In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', inlined from 'bool OpenBabel::extract_thermochemistry(OBMol&, bool, int*, int, double, double*, double*, double*, double*, double*, double*, double*, double*, std::vector&, double*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/data_utilities.cpp:188:26: @@ -2936,13 +2980,6 @@ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/descriptor.cpp.o -MF CMakeFiles/openbabel.dir/descriptor.cpp.o.d -o CMakeFiles/openbabel.dir/descriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/elements.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/elements.cpp.o -MF CMakeFiles/openbabel.dir/elements.cpp.o.d -o CMakeFiles/openbabel.dir/elements.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/elements.cpp -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/data.cpp:25: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBAtomHOF&}; _Tp = OpenBabel::OBAtomHOF; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptor.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -2959,14 +2996,17 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:64: -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBAtomHOF; _Alloc = std::allocator]', - inlined from 'virtual void OpenBabel::OBAtomicHeatOfFormationTable::ParseLine(const char*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/data.cpp:120:31: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'static void OpenBabel::OBBuilder::ConnectFrags(OpenBabel::OBMol&, OpenBabel::OBMol&, std::vector, std::vector, std::vector)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/builder.cpp:1448:26: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ [ 3%] Building CXX object src/CMakeFiles/openbabel.dir/fingerprint.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/fingerprint.cpp.o -MF CMakeFiles/openbabel.dir/fingerprint.cpp.o.d -o CMakeFiles/openbabel.dir/fingerprint.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp +[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/forcefield.cpp.o -MF CMakeFiles/openbabel.dir/forcefield.cpp.o.d -o CMakeFiles/openbabel.dir/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp +[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/format.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/format.cpp.o -MF CMakeFiles/openbabel.dir/format.cpp.o.d -o CMakeFiles/openbabel.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprint.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -2978,8 +3018,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/forcefield.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/forcefield.cpp.o -MF CMakeFiles/openbabel.dir/forcefield.cpp.o.d -o CMakeFiles/openbabel.dir/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -2991,8 +3029,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 4%] Building CXX object src/CMakeFiles/openbabel.dir/format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/format.cpp.o -MF CMakeFiles/openbabel.dir/format.cpp.o.d -o CMakeFiles/openbabel.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/format.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3012,6 +3048,23 @@ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/grid.cpp.o -MF CMakeFiles/openbabel.dir/grid.cpp.o.d -o CMakeFiles/openbabel.dir/grid.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/grid.cpp In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/grid.cpp:22: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_fill_insert(iterator, size_type, const value_type&) [with _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:523:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 523 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:64: +In member function 'void std::vector<_Tp, _Alloc>::resize(size_type, const value_type&) [with _Tp = double; _Alloc = std::allocator]', + inlined from 'void OpenBabel::OBFloatGrid::Init(OpenBabel::OBMol&, double, double)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/grid.cpp:86:19: +/usr/include/c++/12/bits/stl_vector.h:1032:25: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1032 | _M_fill_insert(end(), __new_size - size(), __x); + | ~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/griddata.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/griddata.cpp.o -MF CMakeFiles/openbabel.dir/griddata.cpp.o.d -o CMakeFiles/openbabel.dir/griddata.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/griddata.cpp +[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/isomorphism.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/isomorphism.cpp.o -MF CMakeFiles/openbabel.dir/isomorphism.cpp.o.d -o CMakeFiles/openbabel.dir/isomorphism.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/isomorphism.cpp +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/generic.cpp:25: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::triple&}; _Tp = OpenBabel::triple; _Alloc = std::allocator >]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector >::iterator' changed in GCC 7.1 @@ -3043,6 +3096,8 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/kekulize.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/kekulize.cpp.o -MF CMakeFiles/openbabel.dir/kekulize.cpp.o.d -o CMakeFiles/openbabel.dir/kekulize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/kekulize.cpp In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]', inlined from 'void OpenBabel::OBOrbitalData::LoadClosedShellOrbitals(std::vector, std::vector >, unsigned int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/generic.cpp:1411:33: /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 @@ -3091,19 +3146,6 @@ 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/grid.cpp:22: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_fill_insert(iterator, size_type, const value_type&) [with _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:523:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 523 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:64: -In member function 'void std::vector<_Tp, _Alloc>::resize(size_type, const value_type&) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'void OpenBabel::OBFloatGrid::Init(OpenBabel::OBMol&, double, double)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/grid.cpp:86:19: -/usr/include/c++/12/bits/stl_vector.h:1032:25: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1032 | _M_fill_insert(end(), __new_size - size(), __x); - | ~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:22: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFConstraint&}; _Tp = OpenBabel::OBFFConstraint; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 @@ -3120,6 +3162,8 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/locale.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/locale.cpp.o -MF CMakeFiles/openbabel.dir/locale.cpp.o.d -o CMakeFiles/openbabel.dir/locale.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/locale.cpp In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBFFConstraint; _Alloc = std::allocator]', inlined from 'void OpenBabel::OBFFConstraints::AddAtomConstraint(int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp:591:27: /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 @@ -3150,14 +3194,14 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/griddata.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/griddata.cpp.o -MF CMakeFiles/openbabel.dir/griddata.cpp.o.d -o CMakeFiles/openbabel.dir/griddata.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/griddata.cpp -[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/isomorphism.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/isomorphism.cpp.o -MF CMakeFiles/openbabel.dir/isomorphism.cpp.o.d -o CMakeFiles/openbabel.dir/isomorphism.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/isomorphism.cpp +[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/matrix.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/matrix.cpp.o -MF CMakeFiles/openbabel.dir/matrix.cpp.o.d -o CMakeFiles/openbabel.dir/matrix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/matrix.cpp /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o -MF CMakeFiles/openbabel.dir/mcdlutil.cpp.o.d -o CMakeFiles/openbabel.dir/mcdlutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': @@ -3201,22 +3245,6 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'bool OpenBabel::OBForceField::GetCoordinates(OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp:1044:23: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/kekulize.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/kekulize.cpp.o -MF CMakeFiles/openbabel.dir/kekulize.cpp.o.d -o CMakeFiles/openbabel.dir/kekulize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/kekulize.cpp -[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/locale.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/locale.cpp.o -MF CMakeFiles/openbabel.dir/locale.cpp.o.d -o CMakeFiles/openbabel.dir/locale.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/locale.cpp -[ 5%] Building CXX object src/CMakeFiles/openbabel.dir/matrix.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/matrix.cpp.o -MF CMakeFiles/openbabel.dir/matrix.cpp.o.d -o CMakeFiles/openbabel.dir/matrix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/matrix.cpp -[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/mcdlutil.cpp.o -MF CMakeFiles/openbabel.dir/mcdlutil.cpp.o.d -o CMakeFiles/openbabel.dir/mcdlutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp -[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/molchrg.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/molchrg.cpp.o -MF CMakeFiles/openbabel.dir/molchrg.cpp.o.d -o CMakeFiles/openbabel.dir/molchrg.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/molchrg.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/mcdlutil.cpp:27: @@ -3230,10 +3258,20 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'bool OpenBabel::OBForceField::GetCoordinates(OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefield.cpp:1044:23: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/molchrg.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/molchrg.cpp.o -MF CMakeFiles/openbabel.dir/molchrg.cpp.o.d -o CMakeFiles/openbabel.dir/molchrg.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/molchrg.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/mol.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/mol.cpp.o -MF CMakeFiles/openbabel.dir/mol.cpp.o.d -o CMakeFiles/openbabel.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/mol.cpp [ 6%] Building CXX object src/CMakeFiles/openbabel.dir/obconversion.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obconversion.cpp.o -MF CMakeFiles/openbabel.dir/obconversion.cpp.o.d -o CMakeFiles/openbabel.dir/obconversion.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp +[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/oberror.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/oberror.cpp.o -MF CMakeFiles/openbabel.dir/oberror.cpp.o.d -o CMakeFiles/openbabel.dir/oberror.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/oberror.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/obconversion.cpp:48: @@ -3250,6 +3288,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obfunctions.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -MF CMakeFiles/openbabel.dir/obfunctions.cpp.o.d -o CMakeFiles/openbabel.dir/obfunctions.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obfunctions.cpp +[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obiter.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obiter.cpp.o -MF CMakeFiles/openbabel.dir/obiter.cpp.o.d -o CMakeFiles/openbabel.dir/obiter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obiter.cpp In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/mol.cpp:22: @@ -3257,8 +3299,20 @@ /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector >::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -[ 6%] Building CXX object src/CMakeFiles/openbabel.dir/oberror.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/oberror.cpp.o -MF CMakeFiles/openbabel.dir/oberror.cpp.o.d -o CMakeFiles/openbabel.dir/oberror.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/oberror.cpp +[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obutil.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obutil.cpp.o -MF CMakeFiles/openbabel.dir/obutil.cpp.o.d -o CMakeFiles/openbabel.dir/obutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obutil.cpp +[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/op.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/op.cpp.o -MF CMakeFiles/openbabel.dir/op.cpp.o.d -o CMakeFiles/openbabel.dir/op.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/algorithm:61, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/ring.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/mol.cpp:24: @@ -3271,6 +3325,10 @@ 1802 | __insertion_sort(_RandomAccessIterator __first, | ^~~~~~~~~~~~~~~~ /usr/include/c++/12/bits/stl_algo.h:1802:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 +[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/parsmart.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/parsmart.cpp.o -MF CMakeFiles/openbabel.dir/parsmart.cpp.o.d -o CMakeFiles/openbabel.dir/parsmart.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/parsmart.cpp +[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/patty.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/patty.cpp.o -MF CMakeFiles/openbabel.dir/patty.cpp.o.d -o CMakeFiles/openbabel.dir/patty.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/patty.cpp In file included from /usr/include/c++/12/bits/stl_algo.h:60: /usr/include/c++/12/bits/stl_heap.h: In function 'void std::__adjust_heap(_RandomAccessIterator, _Distance, _Distance, _Tp, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Distance = int; _Tp = pair; _Compare = __gnu_cxx::__ops::_Iter_comp_iter&, const pair&)>]': /usr/include/c++/12/bits/stl_heap.h:224:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 @@ -3284,8 +3342,6 @@ /usr/include/c++/12/bits/stl_algo.h:1922:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 1922 | std::__introsort_loop(__cut, __last, __depth_limit, __comp); | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obfunctions.cpp.o -MF CMakeFiles/openbabel.dir/obfunctions.cpp.o.d -o CMakeFiles/openbabel.dir/obfunctions.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obfunctions.cpp In file included from /usr/include/c++/12/vector:64: In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = std::pair; _Alloc = std::allocator >]', inlined from 'void OpenBabel::OBMol::PerceiveBondOrders()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/mol.cpp:3412:30: @@ -3346,28 +3402,20 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obiter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obiter.cpp.o -MF CMakeFiles/openbabel.dir/obiter.cpp.o.d -o CMakeFiles/openbabel.dir/obiter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obiter.cpp -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/obutil.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obutil.cpp.o -MF CMakeFiles/openbabel.dir/obutil.cpp.o.d -o CMakeFiles/openbabel.dir/obutil.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obutil.cpp -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/op.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/op.cpp.o -MF CMakeFiles/openbabel.dir/op.cpp.o.d -o CMakeFiles/openbabel.dir/op.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/op.cpp:20: +[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/phmodel.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/phmodel.cpp.o -MF CMakeFiles/openbabel.dir/phmodel.cpp.o.d -o CMakeFiles/openbabel.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/phmodel.cpp +[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/plugin.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/plugin.cpp.o -MF CMakeFiles/openbabel.dir/plugin.cpp.o.d -o CMakeFiles/openbabel.dir/plugin.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 7%] Building CXX object src/CMakeFiles/openbabel.dir/parsmart.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/parsmart.cpp.o -MF CMakeFiles/openbabel.dir/parsmart.cpp.o.d -o CMakeFiles/openbabel.dir/parsmart.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/parsmart.cpp -[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/patty.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/patty.cpp.o -MF CMakeFiles/openbabel.dir/patty.cpp.o.d -o CMakeFiles/openbabel.dir/patty.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/patty.cpp -[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/phmodel.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/phmodel.cpp.o -MF CMakeFiles/openbabel.dir/phmodel.cpp.o.d -o CMakeFiles/openbabel.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/phmodel.cpp In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/phmodel.cpp:21: @@ -3375,6 +3423,8 @@ /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/pointgroup.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/pointgroup.cpp.o -MF CMakeFiles/openbabel.dir/pointgroup.cpp.o.d -o CMakeFiles/openbabel.dir/pointgroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/pointgroup.cpp In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'virtual void OpenBabel::OBPhModel::ParseLine(const char*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/phmodel.cpp:94:24: @@ -3387,24 +3437,12 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/plugin.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/plugin.cpp.o -MF CMakeFiles/openbabel.dir/plugin.cpp.o.d -o CMakeFiles/openbabel.dir/plugin.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp -[ 8%] Building CXX object src/CMakeFiles/openbabel.dir/pointgroup.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/pointgroup.cpp.o -MF CMakeFiles/openbabel.dir/pointgroup.cpp.o.d -o CMakeFiles/openbabel.dir/pointgroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/pointgroup.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/plugin.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ [ 8%] Building CXX object src/CMakeFiles/openbabel.dir/query.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/query.cpp.o -MF CMakeFiles/openbabel.dir/query.cpp.o.d -o CMakeFiles/openbabel.dir/query.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/rand.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/rand.cpp.o -MF CMakeFiles/openbabel.dir/rand.cpp.o.d -o CMakeFiles/openbabel.dir/rand.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rand.cpp +[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -MF CMakeFiles/openbabel.dir/reactionfacade.cpp.o.d -o CMakeFiles/openbabel.dir/reactionfacade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/reactionfacade.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/query.cpp:29: @@ -3420,8 +3458,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 9%] Building CXX object src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/reactionfacade.cpp.o -MF CMakeFiles/openbabel.dir/reactionfacade.cpp.o.d -o CMakeFiles/openbabel.dir/reactionfacade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/reactionfacade.cpp [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/residue.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/residue.cpp.o -MF CMakeFiles/openbabel.dir/residue.cpp.o.d -o CMakeFiles/openbabel.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/residue.cpp [ 9%] Building CXX object src/CMakeFiles/openbabel.dir/ring.cpp.o @@ -3430,8 +3466,6 @@ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/rotamer.cpp.o -MF CMakeFiles/openbabel.dir/rotamer.cpp.o.d -o CMakeFiles/openbabel.dir/rotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotamer.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/rotor.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/rotor.cpp.o -MF CMakeFiles/openbabel.dir/rotor.cpp.o.d -o CMakeFiles/openbabel.dir/rotor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotor.cpp -[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/spectrophore.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/spectrophore.cpp.o -MF CMakeFiles/openbabel.dir/spectrophore.cpp.o.d -o CMakeFiles/openbabel.dir/spectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/spectrophore.cpp In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotamer.cpp:21: @@ -3445,8 +3479,24 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/spectrophore.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/spectrophore.cpp.o -MF CMakeFiles/openbabel.dir/spectrophore.cpp.o.d -o CMakeFiles/openbabel.dir/spectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/spectrophore.cpp [ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tautomer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/tautomer.cpp.o -MF CMakeFiles/openbabel.dir/tautomer.cpp.o.d -o CMakeFiles/openbabel.dir/tautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp +[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tokenst.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/tokenst.cpp.o -MF CMakeFiles/openbabel.dir/tokenst.cpp.o.d -o CMakeFiles/openbabel.dir/tokenst.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tokenst.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:26: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/tautomer.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:19: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/rotor.cpp:22: @@ -3460,6 +3510,8 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/transform.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/transform.cpp.o -MF CMakeFiles/openbabel.dir/transform.cpp.o.d -o CMakeFiles/openbabel.dir/transform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: @@ -3512,26 +3564,6 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:26: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/tautomer.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/tautomer.cpp:19: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/tokenst.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/tokenst.cpp.o -MF CMakeFiles/openbabel.dir/tokenst.cpp.o.d -o CMakeFiles/openbabel.dir/tokenst.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/tokenst.cpp -[ 10%] Building CXX object src/CMakeFiles/openbabel.dir/transform.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/transform.cpp.o -MF CMakeFiles/openbabel.dir/transform.cpp.o.d -o CMakeFiles/openbabel.dir/transform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp -[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/typer.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/typer.cpp.o -MF CMakeFiles/openbabel.dir/typer.cpp.o.d -o CMakeFiles/openbabel.dir/typer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/typer.cpp -[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o -MF CMakeFiles/openbabel.dir/obmolecformat.cpp.o.d -o CMakeFiles/openbabel.dir/obmolecformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/transform.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -3547,6 +3579,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/typer.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/typer.cpp.o -MF CMakeFiles/openbabel.dir/typer.cpp.o.d -o CMakeFiles/openbabel.dir/typer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/typer.cpp +[ 11%] Building CXX object src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/obmolecformat.cpp.o -MF CMakeFiles/openbabel.dir/obmolecformat.cpp.o.d -o CMakeFiles/openbabel.dir/obmolecformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -3566,53 +3602,55 @@ | ^~~~~~~~~~~~~~~ [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/conformersearch.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/conformersearch.cpp.o -MF CMakeFiles/openbabel.dir/conformersearch.cpp.o.d -o CMakeFiles/openbabel.dir/conformersearch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBMol&}; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:64: -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'std::back_insert_iterator<_Container>& std::back_insert_iterator<_Container>::operator=(const typename _Container::value_type&) [with _Container = std::vector]' at /usr/include/c++/12/bits/stl_iterator.h:735:22, - inlined from 'static _OI std::__copy_move::__copy_m(_II, _II, _OI) [with _II = OpenBabel::OBMol*; _OI = std::back_insert_iterator >]' at /usr/include/c++/12/bits/stl_algobase.h:385:18, - inlined from '_OI std::__copy_move_a2(_II, _II, _OI) [with bool _IsMove = false; _II = OpenBabel::OBMol*; _OI = back_insert_iterator >]' at /usr/include/c++/12/bits/stl_algobase.h:495:30, - inlined from '_OI std::__copy_move_a1(_II, _II, _OI) [with bool _IsMove = false; _II = OpenBabel::OBMol*; _OI = back_insert_iterator >]' at /usr/include/c++/12/bits/stl_algobase.h:522:42, - inlined from '_OI std::__copy_move_a(_II, _II, _OI) [with bool _IsMove = false; _II = __gnu_cxx::__normal_iterator >; _OI = back_insert_iterator >]' at /usr/include/c++/12/bits/stl_algobase.h:529:31, - inlined from '_OI std::copy(_II, _II, _OI) [with _II = __gnu_cxx::__normal_iterator >; _OI = back_insert_iterator >]' at /usr/include/c++/12/bits/stl_algobase.h:620:7, - inlined from 'static bool OpenBabel::OBMoleculeFormat::ReadChemObjectImpl(OpenBabel::OBConversion*, OpenBabel::OBFormat*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp:74:16: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/confsearch.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/confsearch.cpp.o -MF CMakeFiles/openbabel.dir/confsearch.cpp.o.d -o CMakeFiles/openbabel.dir/confsearch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/conformersearch.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/atom.h:30, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:22: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/atom.h:30, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/conformersearch.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:20: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBMol&}; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:64: +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'std::back_insert_iterator<_Container>& std::back_insert_iterator<_Container>::operator=(const typename _Container::value_type&) [with _Container = std::vector]' at /usr/include/c++/12/bits/stl_iterator.h:735:22, + inlined from 'static _OI std::__copy_move::__copy_m(_II, _II, _OI) [with _II = OpenBabel::OBMol*; _OI = std::back_insert_iterator >]' at /usr/include/c++/12/bits/stl_algobase.h:385:18, + inlined from '_OI std::__copy_move_a2(_II, _II, _OI) [with bool _IsMove = false; _II = OpenBabel::OBMol*; _OI = back_insert_iterator >]' at /usr/include/c++/12/bits/stl_algobase.h:495:30, + inlined from '_OI std::__copy_move_a1(_II, _II, _OI) [with bool _IsMove = false; _II = OpenBabel::OBMol*; _OI = back_insert_iterator >]' at /usr/include/c++/12/bits/stl_algobase.h:522:42, + inlined from '_OI std::__copy_move_a(_II, _II, _OI) [with bool _IsMove = false; _II = __gnu_cxx::__normal_iterator >; _OI = back_insert_iterator >]' at /usr/include/c++/12/bits/stl_algobase.h:529:31, + inlined from '_OI std::copy(_II, _II, _OI) [with _II = __gnu_cxx::__normal_iterator >; _OI = back_insert_iterator >]' at /usr/include/c++/12/bits/stl_algobase.h:620:7, + inlined from 'static bool OpenBabel::OBMoleculeFormat::ReadChemObjectImpl(OpenBabel::OBConversion*, OpenBabel::OBFormat*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/obmolecformat.cpp:74:16: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ [ 11%] Building CXX object src/CMakeFiles/openbabel.dir/distgeom.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/distgeom.cpp.o -MF CMakeFiles/openbabel.dir/distgeom.cpp.o.d -o CMakeFiles/openbabel.dir/distgeom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -MF CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o.d -o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/dlhandler_unix.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp: In constructor 'OpenBabel::OBDiversePoses::OBDiversePoses(const OpenBabel::OBMol&, double, bool)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:134:66: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 134 | vec.erase(std::remove_if(vec.begin(), vec.end(), std::bind2nd(std::less(), (cutoff + 0.1) )), vec.end()); @@ -3657,20 +3695,6 @@ | ^~~~~~~~~~~~~ /usr/include/c++/12/bits/stl_heap.h: In function 'void std::__adjust_heap(_RandomAccessIterator, _Distance, _Distance, _Tp, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator >; _Distance = int; _Tp = OpenBabel::ConformerScore; _Compare = __gnu_cxx::__ops::_Iter_comp_iter]': /usr/include/c++/12/bits/stl_heap.h:224:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:38: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/distgeom.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:22: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:70: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 @@ -3688,6 +3712,8 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/depict.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -MF CMakeFiles/openbabel.dir/depict/depict.cpp.o.d -o CMakeFiles/openbabel.dir/depict/depict.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/depict.cpp /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::ConformerScore}; _Tp = OpenBabel::ConformerScore; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: @@ -3712,21 +3738,24 @@ /usr/include/c++/12/bits/stl_algo.h:1922:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1922 | std::__introsort_loop(__cut, __last, __depth_limit, __comp); | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:38: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/distgeom.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:22: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:60: -/usr/include/c++/12/bits/stl_algobase.h: In function '_ForwardIterator std::__remove_if(_ForwardIterator, _ForwardIterator, _Predicate) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Predicate = __gnu_cxx::__ops::_Iter_pred > >]': -/usr/include/c++/12/bits/stl_algobase.h:2131:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 2131 | __remove_if(_ForwardIterator __first, _ForwardIterator __last, - | ^~~~~~~~~~~ -/usr/include/c++/12/bits/stl_algobase.h:2131:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -In file included from /usr/include/c++/12/vector:70: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'int OpenBabel::OBConformerSearch::share_fitness()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:994:34: @@ -3739,6 +3768,17 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:60: +/usr/include/c++/12/bits/stl_algobase.h: In function '_ForwardIterator std::__remove_if(_ForwardIterator, _ForwardIterator, _Predicate) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Predicate = __gnu_cxx::__ops::_Iter_pred > >]': +/usr/include/c++/12/bits/stl_algobase.h:2131:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 2131 | __remove_if(_ForwardIterator __first, _ForwardIterator __last, + | ^~~~~~~~~~~ +/usr/include/c++/12/bits/stl_algobase.h:2131:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +In file included from /usr/include/c++/12/vector:70: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/algorithm:61, from /usr/include/eigen3/Eigen/Core:95, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/align.h:26, @@ -3760,20 +3800,6 @@ /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'std::vector OpenBabel::GetHeavyAtomCoords(const OBMol*, const std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:284:27: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'std::vector OpenBabel::OBDiversePoses::GetHeavyAtomCoords(const std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:269:29: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const std::pair >, double>&}; _Tp = std::pair, double>; _Alloc = std::allocator, double> >]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector, double> >::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ In function 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter]', inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator >; _Compare = OpenBabel::CompareConformerHighScore]' at /usr/include/c++/12/bits/stl_algo.h:4853:18, inlined from 'int OpenBabel::OBConformerSearch::score_population()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:951:16: @@ -3820,8 +3846,20 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'std::vector OpenBabel::GetHeavyAtomCoords(const OBMol*, const std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:284:27: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'std::vector OpenBabel::OBDiversePoses::GetHeavyAtomCoords(const std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:269:29: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const std::pair >, double>&}; _Tp = std::pair, double>; _Alloc = std::allocator, double> >]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector, double> >::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ In function 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter]', inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator >; _Compare = OpenBabel::CompareConformerHighScore]' at /usr/include/c++/12/bits/stl_algo.h:4853:18, inlined from 'double OpenBabel::OBConformerSearch::MakeSelection()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:540:16: @@ -3862,6 +3900,8 @@ /usr/include/c++/12/bits/stl_algo.h:1854:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1854 | std::__insertion_sort(__first, __last, __comp); | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', inlined from 'bool OpenBabel::OBDiversePoses::AddPose(std::vector, double)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:209:36: /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 @@ -3945,17 +3985,6 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'int OpenBabel::OBForceField::DiverseConfGen(double, unsigned int, double, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:350:26: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'int OpenBabel::OBForceField::DiverseConfGen(double, unsigned int, double, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:375:24: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ In file included from /usr/include/c++/12/map:60, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:46: /usr/include/c++/12/bits/stl_tree.h: In function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {const std::piecewise_construct_t&, std::tuple >&>, std::tuple<>}; _Key = std::vector; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': @@ -3972,6 +4001,17 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 513 | std::tuple<>()); | ~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'int OpenBabel::OBForceField::DiverseConfGen(double, unsigned int, double, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:350:26: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', + inlined from 'int OpenBabel::OBForceField::DiverseConfGen(double, unsigned int, double, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/confsearch.cpp:375:24: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::vector; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', inlined from 'virtual double OpenBabel::OBEnergyConformerScore::Score(OpenBabel::OBMol&, unsigned int, const OpenBabel::RotorKeys&, const std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/conformersearch.cpp:182:25: /usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 @@ -3981,16 +4021,10 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 513 | std::tuple<>()); | ~~~~~~~~~~~~~~~ -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -MF CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o.d -o CMakeFiles/openbabel.dir/dlhandler_unix.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/dlhandler_unix.cpp -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/depict/depict.cpp.o -MF CMakeFiles/openbabel.dir/depict/depict.cpp.o.d -o CMakeFiles/openbabel.dir/depict/depict.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/depict.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -MF CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o.d -o CMakeFiles/openbabel.dir/depict/svgpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/svgpainter.cpp [ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -MF CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o.d -o CMakeFiles/openbabel.dir/math/matrix3x3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/matrix3x3.cpp -[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -MF CMakeFiles/openbabel.dir/math/spacegroup.cpp.o.d -o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/spacegroup.cpp In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/depict.cpp:20: @@ -4010,12 +4044,16 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 12%] Building CXX object src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -MF CMakeFiles/openbabel.dir/math/spacegroup.cpp.o.d -o CMakeFiles/openbabel.dir/math/spacegroup.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/spacegroup.cpp In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {std::pair}; _Tp = std::pair; _Alloc = std::allocator >]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = std::pair; _Alloc = std::allocator >]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'virtual void OpenBabel::OBDepictPrivate::DrawWedge(OpenBabel::OBAtom*, OpenBabel::OBAtom*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/depict.cpp:750:21: /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -MF CMakeFiles/openbabel.dir/math/transform3d.cpp.o.d -o CMakeFiles/openbabel.dir/math/transform3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/transform3d.cpp In file included from /usr/include/c++/12/algorithm:61, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/ring.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/depict.cpp:22: @@ -4067,8 +4105,6 @@ /usr/include/c++/12/bits/stl_algo.h:1854:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 1854 | std::__insertion_sort(__first, __last, __comp); | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~ -[ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/transform3d.cpp.o -MF CMakeFiles/openbabel.dir/math/transform3d.cpp.o.d -o CMakeFiles/openbabel.dir/math/transform3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/transform3d.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/vector3.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/math/vector3.cpp.o -MF CMakeFiles/openbabel.dir/math/vector3.cpp.o.d -o CMakeFiles/openbabel.dir/math/vector3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/vector3.cpp [ 13%] Building CXX object src/CMakeFiles/openbabel.dir/math/align.cpp.o @@ -4081,55 +4117,14 @@ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetraplanar.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/tetraplanar.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o -MF CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/squareplanar.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/squareplanar.cpp -In file included from /usr/include/c++/12/vector:70: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::TetrahedralInfo&}; _Tp = OpenBabel::TetrahedralInfo; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:64: -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::TetrahedralInfo; _Alloc = std::allocator]', - inlined from 'bool OpenBabel::OBDistanceGeometry::Setup(const OpenBabel::OBMol&, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:203:28: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::TetrahedralInfo; _Alloc = std::allocator]', - inlined from 'bool OpenBabel::OBDistanceGeometry::Setup(const OpenBabel::OBMol&, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:206:28: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::TetrahedralInfo; _Alloc = std::allocator]', - inlined from 'bool OpenBabel::OBDistanceGeometry::Setup(const OpenBabel::OBMol&, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:228:30: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -MF CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/cistrans.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/cistrans.cpp [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -MF CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/tetrahedral.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/tetrahedral.cpp -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp:21: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::vector3&}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:64: -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void OpenBabel::OBAlign::SetTargetMol(const OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp:146:36: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ [ 14%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/perception.cpp.o -MF CMakeFiles/openbabel.dir/stereo/perception.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/perception.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void OpenBabel::OBAlign::SetRefMol(const OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp:125:33: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'std::vector OpenBabel::OBAlign::GetAlignment()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp:400:32: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +[ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o -MF CMakeFiles/openbabel.dir/stereo/facade.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/facade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/facade.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp: In function 'void OpenBabel::StereoRefToImplicit(OBMol&, OBStereo::Ref)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/perception.cpp:2973:16: warning: 'template class std::binder1st' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 2973 | const std::binder1st > equal_to_atomId = std::bind1st (equal_to(), atomId); @@ -4164,10 +4159,13 @@ /usr/include/c++/12/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ -[ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/facade.cpp.o -MF CMakeFiles/openbabel.dir/stereo/facade.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/facade.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/facade.cpp [ 15%] Building CXX object src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMAKE_OBDLL -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -MF CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o.d -o CMakeFiles/openbabel.dir/stereo/gen3dstereohelper.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp +In file included from /usr/include/c++/12/vector:70: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::TetrahedralInfo&}; _Tp = OpenBabel::TetrahedralInfo; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/stereo/gen3dstereohelper.cpp:29: @@ -4180,6 +4178,44 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp:21: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::vector3&}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:64: +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'void OpenBabel::OBAlign::SetTargetMol(const OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp:146:36: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:64: +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::TetrahedralInfo; _Alloc = std::allocator]', + inlined from 'bool OpenBabel::OBDistanceGeometry::Setup(const OpenBabel::OBMol&, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:203:28: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::TetrahedralInfo; _Alloc = std::allocator]', + inlined from 'bool OpenBabel::OBDistanceGeometry::Setup(const OpenBabel::OBMol&, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:206:28: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::TetrahedralInfo; _Alloc = std::allocator]', + inlined from 'bool OpenBabel::OBDistanceGeometry::Setup(const OpenBabel::OBMol&, bool)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/distgeom.cpp:228:30: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'void OpenBabel::OBAlign::SetRefMol(const OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp:125:33: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'std::vector OpenBabel::OBAlign::GetAlignment()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/math/align.cpp:400:32: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:70: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::vector3&}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 @@ -4244,27 +4280,35 @@ make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/depend make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/depend make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/depend +make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_descriptors.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_fingerprints.dir/DependInfo.cmake --color= make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_forcefields.dir/DependInfo.cmake --color= +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_ops.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/build make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/CMakeFiles/plugin_descriptors.dir/build.make src/CMakeFiles/plugin_descriptors.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/CMakeFiles/plugin_forcefields.dir/build.make src/CMakeFiles/plugin_forcefields.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/CMakeFiles/plugin_fingerprints.dir/build.make src/CMakeFiles/plugin_fingerprints.dir/build +make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 15%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o +[ 15%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp [ 15%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp +[ 15%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp +[ 15%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp -[ 15%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cansmidescriptor.cpp:22: @@ -4282,6 +4326,16 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:18: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger2.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -4313,6 +4367,20 @@ | ^~~~~~~~~~~~~~~ [ 15%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp +[ 15%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:19: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/cmpdfilter.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -4329,34 +4397,53 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 15%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp -[ 16%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o +[ 16%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp +[ 17%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/groupcontrib.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:33: +[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:19: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/fingerprint.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:27: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:19: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/groupcontrib.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:33: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/finger3.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/groupcontrib.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp In file included from /usr/include/c++/12/vector:70: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {std::pair}; _Tp = std::pair; _Alloc = std::allocator >]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector >::iterator' changed in GCC 7.1 @@ -4371,6 +4458,21 @@ /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:19: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFAngleCalculationGaff&}; _Tp = OpenBabel::OBFFAngleCalculationGaff; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFTorsionCalculationGaff&}; _Tp = OpenBabel::OBFFTorsionCalculationGaff; _Alloc = std::allocator]': @@ -4394,6 +4496,8 @@ | ^~~~~~~~~~~~~~~~~~~ /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFElectrostaticCalculationGaff&}; _Tp = OpenBabel::OBFFElectrostaticCalculationGaff; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +[ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBFFBondCalculationGaff; _Alloc = std::allocator]', inlined from 'virtual bool OpenBabel::OBForceFieldGaff::SetupCalculations()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:572:40: /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 @@ -4414,11 +4518,13 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +[ 17%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBFFTorsionCalculationGaff; _Alloc = std::allocator]', inlined from 'virtual bool OpenBabel::OBForceFieldGaff::SetupCalculations()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:724:37: /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBFFOOPCalculationGaff; _Alloc = std::allocator]', inlined from 'virtual bool OpenBabel::OBForceFieldGaff::SetupCalculations()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:785:28: /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 @@ -4464,17 +4570,15 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o +[ 18%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp -[ 17%] Building CXX object src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_fingerprints_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -MF CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o.d -o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/fingerprints/fingerecfp.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp:20: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:22: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -4494,12 +4598,52 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/filters.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:22: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o +[ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp +[ 18%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp +[ 18%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_fingerprints.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:19: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 18%] Built target plugin_fingerprints +make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_charges.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 18%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eem.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:22: @@ -4517,9 +4661,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 17%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_fingerprints.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_fingerprints.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_fingerprints.so CMakeFiles/plugin_fingerprints.dir/fingerprints/finger2.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/finger3.cpp.o CMakeFiles/plugin_fingerprints.dir/fingerprints/fingerecfp.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/inchidescriptor.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 134 | : public std::binary_function @@ -4527,28 +4668,16 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 17%] Built target plugin_fingerprints -make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_ops.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/CMakeFiles/plugin_ops.dir/build.make src/CMakeFiles/plugin_ops.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:20: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:24: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addfilename.cpp:18: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:19: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 17%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'virtual bool OpenBabel::OBForceFieldGaff::ParseParamFile()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldgaff.cpp:1099:34: @@ -4645,8 +4774,22 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 17%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp +[ 18%] Building CXX object src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_descriptors_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -MF CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o.d -o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:20: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::EEMParameter&}; _Tp = OpenBabel::EEMParameter; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:64: +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::EEMParameter; _Alloc = std::allocator]', + inlined from 'void OpenBabel::EEMCharges::_loadParameters()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:114:28: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +[ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/descriptors/smartsdescriptors.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -4664,41 +4807,64 @@ 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addinindex.cpp:19: +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:19: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 17%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_descriptors.so +[ 18%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_descriptors.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_descriptors.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_descriptors.so CMakeFiles/plugin_descriptors.dir/descriptors/cansmidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/cmpdfilter.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/groupcontrib.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/filters.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/inchidescriptor.cpp.o CMakeFiles/plugin_descriptors.dir/descriptors/smartsdescriptors.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 18%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp +[ 18%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 17%] Built target plugin_descriptors -make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/depend +[ 18%] Built target plugin_descriptors +make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/CMakeFiles/plugin_charges.dir/DependInfo.cmake --color= +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smilesformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/CMakeFiles/plugin_charges.dir/build.make src/CMakeFiles/plugin_charges.dir/build +make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 17%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eem.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp -[ 17%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp -[ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp +[ 18%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmilesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -MF CMakeFiles/smilesformat.dir/smilesformat.cpp.o.d -o CMakeFiles/smilesformat.dir/smilesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:24: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -4716,7 +4882,7 @@ 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4726,26 +4892,27 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/ostream:38, from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addpolarh.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:19: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 20%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/none.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp +[ 20%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:20: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::EEMParameter&}; _Tp = OpenBabel::EEMParameter; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:64: -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::EEMParameter; _Alloc = std::allocator]', - inlined from 'void OpenBabel::EEMCharges::_loadParameters()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eem.cpp:114:28: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4755,16 +4922,16 @@ from /usr/include/c++/12/ios:42, from /usr/include/c++/12/ostream:38, from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/addnonpolarh.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:21: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 18%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp -[ 18%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp +[ 20%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp +[ 20%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/gasteiger.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4775,7 +4942,7 @@ 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/canonical.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4784,19 +4951,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 19%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/none.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/none.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/none.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/none.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:70: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFBondCalculationGhemical&}; _Tp = OpenBabel::OBFFBondCalculationGhemical; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 @@ -4815,10 +4969,26 @@ /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -[ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFElectrostaticCalculationGhemical&}; _Tp = OpenBabel::OBFFElectrostaticCalculationGhemical; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:25: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'virtual bool OpenBabel::MMFF94Charges::ComputeCharges(OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:72:33: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'virtual bool OpenBabel::MMFF94Charges::ComputeCharges(OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:73:32: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBFFBondCalculationGhemical; _Alloc = std::allocator]', inlined from 'virtual bool OpenBabel::OBForceFieldGhemical::SetupCalculations()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:477:40: /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 @@ -4854,29 +5024,27 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -[ 19%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/changecell.cpp:19: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 20%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'virtual bool OpenBabel::OpFillUC::Do(OpenBabel::OBBase*, const char*, OpenBabel::OBOp::OpMap*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:176:30: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -4886,28 +5054,54 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 19%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:25: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'virtual bool OpenBabel::MMFF94Charges::ComputeCharges(OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:72:33: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'virtual bool OpenBabel::MMFF94Charges::ComputeCharges(OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/mmff94.cpp:73:32: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 19%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp +[ 20%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 2865 | snprintf(tcount, 10, "%d", hcount); + | ^ +In file included from /usr/include/stdio.h:906, + from /usr/include/c++/12/cstdio:42, + from /usr/include/c++/12/ext/string_conversions.h:43, + from /usr/include/c++/12/bits/basic_string.h:3960, + from /usr/include/c++/12/string:53: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19: +/usr/include/arm-linux-gnueabihf/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 + 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 55 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 56 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] + 2857 | snprintf(tcount, 10, "%d", i); + | ^ +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:19: +/usr/include/arm-linux-gnueabihf/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 + 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 55 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 56 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:31: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:29: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'virtual bool OpenBabel::OBForceFieldGhemical::ParseParamFile()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldghemical.cpp:877:34: @@ -4950,69 +5144,6 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delpolarh.cpp:19: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/fromfile.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 20%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp -[ 21%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/delnonpolarh.cpp:19: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:31: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/map:60, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:27: /usr/include/c++/12/bits/stl_tree.h: In function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {const std::piecewise_construct_t&, std::tuple, std::allocator >&&>, std::tuple<>}; _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': @@ -5047,77 +5178,77 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 532 | std::tuple<>()); | ~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:22: +[ 20%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp +[ 21%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp +[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen2D.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 21%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp -[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:20: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/eqeq.cpp:21: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'virtual bool OpenBabel::OpFillUC::Do(OpenBabel::OBBase*, const char*, OpenBabel::OBOp::OpMap*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/fillUC.cpp:176:30: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp +[ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/largest.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:31: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/forcefield.cpp:29: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 22%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/smilesformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 22%] Built target smilesformat +make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdlformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 23%] Building CXX object src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o -MF CMakeFiles/mdlformat.dir/mdlformat.cpp.o.d -o CMakeFiles/mdlformat.dir/mdlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp +[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/loader.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFBondCalculationMMFF94&}; _Tp = OpenBabel::OBFFBondCalculationMMFF94; _Alloc = std::allocator]': @@ -5128,16 +5259,36 @@ /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFStrBndCalculationMMFF94&}; _Tp = OpenBabel::OBFFStrBndCalculationMMFF94; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:24: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:19: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFTorsionCalculationMMFF94&}; _Tp = OpenBabel::OBFFTorsionCalculationMMFF94; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFOOPCalculationMMFF94&}; _Tp = OpenBabel::OBFFOOPCalculationMMFF94; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:35: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:26: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFVDWCalculationMMFF94&}; _Tp = OpenBabel::OBFFVDWCalculationMMFF94; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFElectrostaticCalculationMMFF94&}; _Tp = OpenBabel::OBFFElectrostaticCalculationMMFF94; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -[ 21%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp In file included from /usr/include/c++/12/vector:64: In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBFFBondCalculationMMFF94; _Alloc = std::allocator]', inlined from 'virtual bool OpenBabel::OBForceFieldMMFF94::SetupCalculations()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:2765:38: @@ -5204,8 +5355,10 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/gen3d.cpp:20: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5218,8 +5371,8 @@ /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -[ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/largest.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp +[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'bool OpenBabel::OBForceFieldMMFF94::ParseParamPbci(std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:1270:32: @@ -5232,24 +5385,30 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'bool OpenBabel::OBForceFieldMMFF94::ParseParamCharge(std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:1238:32: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/largest.cpp:19: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'bool OpenBabel::OBForceFieldMMFF94::ParseParamCharge(std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:1238:32: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'bool OpenBabel::OBForceFieldMMFF94::ParseParamBndk(std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:982:32: /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); @@ -5290,6 +5449,31 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp: In member function 'std::string OpenBabel::MDLFormat::GetTimeDate()': +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:27: warning: '%02d' directive output may be truncated writing between 2 and 11 bytes into a region of size between 0 and 9 [-Wformat-truncation=] + 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, + | ^~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:22: note: directive argument in the range [-2147483648, 2147483547] + 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, + | ^~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/stdio.h:906, + from /usr/include/c++/12/cstdio:42, + from /usr/include/c++/12/ext/string_conversions.h:43, + from /usr/include/c++/12/bits/basic_string.h:3960, + from /usr/include/c++/12/string:53, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/iomanip:40, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:27: +In function 'int snprintf(char*, size_t, const char*, ...)', + inlined from 'std::string OpenBabel::MDLFormat::GetTimeDate()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:13: +/usr/include/arm-linux-gnueabihf/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 11 and 56 bytes into a destination of size 11 + 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 55 | __glibc_objsize (__s), __fmt, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 56 | __va_arg_pack ()); + | ~~~~~~~~~~~~~~~~~ In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'bool OpenBabel::OBForceFieldMMFF94::ParseParamStrBnd(std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefieldmmff94.cpp:1054:32: @@ -5356,20 +5540,24 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/loader.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:25: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:24: +[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:21, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/loader.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/phmodel.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:19: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -5475,10 +5663,14 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp +[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp +[ 24%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp +[ 24%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/neutralize.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp:20: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5487,10 +5679,18 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 22%] Building CXX object src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_forcefields_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -MF CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o.d -o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp -[ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.h:24, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:32: @@ -5504,9 +5704,37 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 24%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mdlformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 24%] Built target mdlformat +make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mol2format.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 24%] Building CXX object src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmol2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o -MF CMakeFiles/mol2format.dir/mol2format.cpp.o.d -o CMakeFiles/mol2format.dir/mol2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp +[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/sort.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opsplit.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -5520,32 +5748,19 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 22%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:21: +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 22%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/optransform.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/phmodel.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/optransform.h:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:32:28: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 32 | struct Order : public std::binary_function, std::pair, bool> + | ^~~~~~~~~~~~~~~ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -5558,12 +5773,58 @@ /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFAngleCalculationUFF&}; _Tp = OpenBabel::OBFFAngleCalculationUFF; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {std::pair}; _Tp = std::pair; _Alloc = std::allocator >]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector >::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFTorsionCalculationUFF&}; _Tp = OpenBabel::OBFFTorsionCalculationUFF; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFOOPCalculationUFF&}; _Tp = OpenBabel::OBFFOOPCalculationUFF; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp +In file included from /usr/include/c++/12/algorithm:61, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/deferred.h:5, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:24: +/usr/include/c++/12/bits/stl_algo.h: In function 'void std::__move_median_to_first(_Iterator, _Iterator, _Iterator, _Iterator, _Compare) [with _Iterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': +/usr/include/c++/12/bits/stl_algo.h:82:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 82 | __move_median_to_first(_Iterator __result,_Iterator __a, _Iterator __b, + | ^~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_algo.h:82:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 +/usr/include/c++/12/bits/stl_algo.h:82:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 +/usr/include/c++/12/bits/stl_algo.h:82:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 +/usr/include/c++/12/bits/stl_algo.h: In function 'void std::__unguarded_linear_insert(_RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Val_comp_iter >]': +/usr/include/c++/12/bits/stl_algo.h:1782:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1782 | __unguarded_linear_insert(_RandomAccessIterator __last, + | ^~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_algo.h: In function 'void std::__insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': +/usr/include/c++/12/bits/stl_algo.h:1802:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1802 | __insertion_sort(_RandomAccessIterator __first, + | ^~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_algo.h:1802:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 +In file included from /usr/include/c++/12/bits/stl_algo.h:60: +/usr/include/c++/12/bits/stl_heap.h: In function 'void std::__adjust_heap(_RandomAccessIterator, _Distance, _Distance, _Tp, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Distance = int; _Tp = pair; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': +/usr/include/c++/12/bits/stl_heap.h:224:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 224 | __adjust_heap(_RandomAccessIterator __first, _Distance __holeIndex, + | ^~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': +/usr/include/c++/12/bits/stl_algo.h:1908:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1908 | __introsort_loop(_RandomAccessIterator __first, + | ^~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_algo.h:1908:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 +In function '_RandomAccessIterator std::__unguarded_partition_pivot(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]', + inlined from 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]' at /usr/include/c++/12/bits/stl_algo.h:1921:38: +/usr/include/c++/12/bits/stl_algo.h:1887:34: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1887 | std::__move_median_to_first(__first, __first + 1, __mid, __last - 1, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 1888 | __comp); + | ~~~~~~~ +/usr/include/c++/12/bits/stl_algo.h:1887:34: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 +/usr/include/c++/12/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': +/usr/include/c++/12/bits/stl_algo.h:1922:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1922 | std::__introsort_loop(__cut, __last, __depth_limit, __comp); + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:64: In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBFFBondCalculationUFF; _Alloc = std::allocator]', inlined from 'virtual bool OpenBabel::OBForceFieldUFF::SetupCalculations()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:969:34: @@ -5605,22 +5866,51 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/partialcharges.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {std::pair}; _Tp = std::pair; _Alloc = std::allocator >]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = std::pair; _Alloc = std::allocator >]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'virtual bool OpenBabel::OpSort::ProcessVec(std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:118:23: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In function 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]', + inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator*, vector > >; _Compare = OpenBabel::Order]' at /usr/include/c++/12/bits/stl_algo.h:4853:18, + inlined from 'virtual bool OpenBabel::OpSort::ProcessVec(std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:121:14: +/usr/include/c++/12/bits/stl_algo.h:1937:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1937 | std::__introsort_loop(__first, __last, + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~ + 1938 | std::__lg(__last - __first) * 2, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 1939 | __comp); + | ~~~~~~~ +In function 'void std::__final_insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]', + inlined from 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]' at /usr/include/c++/12/bits/stl_algo.h:1940:31, + inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator*, vector > >; _Compare = OpenBabel::Order]' at /usr/include/c++/12/bits/stl_algo.h:4853:18, + inlined from 'virtual bool OpenBabel::OpSort::ProcessVec(std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:121:14: +/usr/include/c++/12/bits/stl_algo.h:1849:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1849 | std::__insertion_sort(__first, __first + int(_S_threshold), __comp); + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_algo.h:1854:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1854 | std::__insertion_sort(__first, __last, __comp); + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~ +[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp +[ 24%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mol2format.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mol2format.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mol2format.so CMakeFiles/mol2format.dir/mol2format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 24%] Built target mol2format +make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBFFElectrostaticCalculationUFF&}; _Tp = OpenBabel::OBFFElectrostaticCalculationUFF; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp +[ 24%] Building CXX object src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -MF CMakeFiles/pdbformat.dir/pdbformat.cpp.o.d -o CMakeFiles/pdbformat.dir/pdbformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBFFElectrostaticCalculationUFF; _Alloc = std::allocator]', inlined from 'bool OpenBabel::OBForceFieldUFF::SetupElectrostatics()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:1585:45: /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 @@ -5631,17 +5921,34 @@ 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/readconformers.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.h:15, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:15: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/sort.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'virtual bool OpenBabel::OBForceFieldUFF::ParseParamFile()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/forcefields/forcefielduff.cpp:1635:34: @@ -5708,433 +6015,6 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:32:28: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 32 | struct Order : public std::binary_function, std::pair, bool> - | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 23%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_forcefields.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_forcefields.so CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 23%] Built target plugin_forcefields -make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smilesformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/smilesformat.dir/build.make src/formats/CMakeFiles/smilesformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 23%] Building CXX object src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmilesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/smilesformat.dir/smilesformat.cpp.o -MF CMakeFiles/smilesformat.dir/smilesformat.cpp.o.d -o CMakeFiles/smilesformat.dir/smilesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {std::pair}; _Tp = std::pair; _Alloc = std::allocator >]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector >::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/algorithm:61, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/deferred.h:5, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:24: -/usr/include/c++/12/bits/stl_algo.h: In function 'void std::__move_median_to_first(_Iterator, _Iterator, _Iterator, _Iterator, _Compare) [with _Iterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': -/usr/include/c++/12/bits/stl_algo.h:82:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 82 | __move_median_to_first(_Iterator __result,_Iterator __a, _Iterator __b, - | ^~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_algo.h:82:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 -/usr/include/c++/12/bits/stl_algo.h:82:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 -/usr/include/c++/12/bits/stl_algo.h:82:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 -/usr/include/c++/12/bits/stl_algo.h: In function 'void std::__unguarded_linear_insert(_RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Val_comp_iter >]': -/usr/include/c++/12/bits/stl_algo.h:1782:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1782 | __unguarded_linear_insert(_RandomAccessIterator __last, - | ^~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_algo.h: In function 'void std::__insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': -/usr/include/c++/12/bits/stl_algo.h:1802:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1802 | __insertion_sort(_RandomAccessIterator __first, - | ^~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_algo.h:1802:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 -In file included from /usr/include/c++/12/bits/stl_algo.h:60: -/usr/include/c++/12/bits/stl_heap.h: In function 'void std::__adjust_heap(_RandomAccessIterator, _Distance, _Distance, _Tp, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Distance = int; _Tp = pair; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': -/usr/include/c++/12/bits/stl_heap.h:224:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 224 | __adjust_heap(_RandomAccessIterator __first, _Distance __holeIndex, - | ^~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': -/usr/include/c++/12/bits/stl_algo.h:1908:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1908 | __introsort_loop(_RandomAccessIterator __first, - | ^~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_algo.h:1908:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 -In function '_RandomAccessIterator std::__unguarded_partition_pivot(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]', - inlined from 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]' at /usr/include/c++/12/bits/stl_algo.h:1921:38: -/usr/include/c++/12/bits/stl_algo.h:1887:34: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1887 | std::__move_median_to_first(__first, __first + 1, __mid, __last - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 1888 | __comp); - | ~~~~~~~ -/usr/include/c++/12/bits/stl_algo.h:1887:34: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 -/usr/include/c++/12/bits/stl_algo.h: In function 'void std::__introsort_loop(_RandomAccessIterator, _RandomAccessIterator, _Size, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Size = int; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]': -/usr/include/c++/12/bits/stl_algo.h:1922:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1922 | std::__introsort_loop(__cut, __last, __depth_limit, __comp); - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:23: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {std::pair}; _Tp = std::pair; _Alloc = std::allocator >]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = std::pair; _Alloc = std::allocator >]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'virtual bool OpenBabel::OpSort::ProcessVec(std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:118:23: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In function 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]', - inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator*, vector > >; _Compare = OpenBabel::Order]' at /usr/include/c++/12/bits/stl_algo.h:4853:18, - inlined from 'virtual bool OpenBabel::OpSort::ProcessVec(std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:121:14: -/usr/include/c++/12/bits/stl_algo.h:1937:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1937 | std::__introsort_loop(__first, __last, - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~ - 1938 | std::__lg(__last - __first) * 2, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 1939 | __comp); - | ~~~~~~~ -In function 'void std::__final_insertion_sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]', - inlined from 'void std::__sort(_RandomAccessIterator, _RandomAccessIterator, _Compare) [with _RandomAccessIterator = __gnu_cxx::__normal_iterator*, vector > >; _Compare = __gnu_cxx::__ops::_Iter_comp_iter >]' at /usr/include/c++/12/bits/stl_algo.h:1940:31, - inlined from 'void std::sort(_RAIter, _RAIter, _Compare) [with _RAIter = __gnu_cxx::__normal_iterator*, vector > >; _Compare = OpenBabel::Order]' at /usr/include/c++/12/bits/stl_algo.h:4853:18, - inlined from 'virtual bool OpenBabel::OpSort::ProcessVec(std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/sort.cpp:121:14: -/usr/include/c++/12/bits/stl_algo.h:1849:32: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1849 | std::__insertion_sort(__first, __first + int(_S_threshold), __comp); - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_algo.h:1854:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1854 | std::__insertion_sort(__first, __last, __comp); - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~ -[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.h:15, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:17: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opisomorph.cpp:15: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 23%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:17: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:16: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 2865 | snprintf(tcount, 10, "%d", hcount); - | ^ -In file included from /usr/include/stdio.h:906, - from /usr/include/c++/12/cstdio:42, - from /usr/include/c++/12/ext/string_conversions.h:43, - from /usr/include/c++/12/bits/basic_string.h:3960, - from /usr/include/c++/12/string:53: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2865:19: -/usr/include/arm-linux-gnueabihf/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 - 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 55 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 56 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp: In member function 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:35: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] - 2857 | snprintf(tcount, 10, "%d", i); - | ^ -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'bool OpenBabel::OBMol2Cansmi::GetSmilesElement(OpenBabel::OBCanSmiNode*, std::vector&, std::vector&, std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smilesformat.cpp:2857:19: -/usr/include/arm-linux-gnueabihf/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 2 and 11 bytes into a destination of size 10 - 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 55 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 56 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:25: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const Eigen::Matrix&}; _Tp = Eigen::Matrix; _Alloc = std::allocator >]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector >::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:64: -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = Eigen::Matrix; _Alloc = std::allocator >]', - inlined from 'void OpenBabel::QEqCharges::ParseParamFile()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:155:28: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/xout.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:32: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:29: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:19: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 24%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/smilesformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smilesformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/smilesformat.so CMakeFiles/smilesformat.dir/smilesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 24%] Built target smilesformat -make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdlformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mdlformat.dir/build.make src/formats/CMakeFiles/mdlformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 25%] Building CXX object src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mdlformat.dir/mdlformat.cpp.o -MF CMakeFiles/mdlformat.dir/mdlformat.cpp.o.d -o CMakeFiles/mdlformat.dir/mdlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:35: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:26: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::vector3&}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'virtual bool OpenBabel::QEqCharges::ComputeCharges(OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:291:35: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'virtual bool OpenBabel::QEqCharges::ComputeCharges(OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:292:34: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:64: -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'virtual bool OpenBabel::OpAlign::Do(OpenBabel::OBBase*, const char*, OpenBabel::OBOp::OpMap*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:172:28: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'virtual bool OpenBabel::OpAlign::Do(OpenBabel::OBBase*, const char*, OpenBabel::OBOp::OpMap*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:217:20: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -[ 25%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:23: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:22: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 25%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_ops.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp: In member function 'std::string OpenBabel::MDLFormat::GetTimeDate()': -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:27: warning: '%02d' directive output may be truncated writing between 2 and 11 bytes into a region of size between 0 and 9 [-Wformat-truncation=] - 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, - | ^~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:22: note: directive argument in the range [-2147483648, 2147483547] - 1709 | snprintf(td, 11, "%02d%02d%02d%02d%02d", ts->tm_mon+1, ts->tm_mday, - | ^~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/stdio.h:906, - from /usr/include/c++/12/cstdio:42, - from /usr/include/c++/12/ext/string_conversions.h:43, - from /usr/include/c++/12/bits/basic_string.h:3960, - from /usr/include/c++/12/string:53, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/iomanip:40, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:27: -In function 'int snprintf(char*, size_t, const char*, ...)', - inlined from 'std::string OpenBabel::MDLFormat::GetTimeDate()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdlformat.cpp:1709:13: -/usr/include/arm-linux-gnueabihf/bits/stdio2.h:54:35: note: '__builtin___snprintf_chk' output between 11 and 56 bytes into a destination of size 11 - 54 | return __builtin___snprintf_chk (__s, __n, __USE_FORTIFY_LEVEL - 1, - | ~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 55 | __glibc_objsize (__s), __fmt, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 56 | __va_arg_pack ()); - | ~~~~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 25%] Built target plugin_ops -make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mol2format.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mol2format.dir/build.make src/formats/CMakeFiles/mol2format.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 25%] Building CXX object src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmol2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mol2format.dir/mol2format.cpp.o -MF CMakeFiles/mol2format.dir/mol2format.cpp.o.d -o CMakeFiles/mol2format.dir/mol2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp -[ 26%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mol2format.cpp:17: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 26%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mol2format.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mol2format.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mol2format.so CMakeFiles/mol2format.dir/mol2format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Built target mol2format -make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pdbformat.dir/build.make src/formats/CMakeFiles/pdbformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Building CXX object src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pdbformat.dir/pdbformat.cpp.o -MF CMakeFiles/pdbformat.dir/pdbformat.cpp.o.d -o CMakeFiles/pdbformat.dir/pdbformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:17: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 26%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mdlformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdlformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mdlformat.so CMakeFiles/mdlformat.dir/mdlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Built target mdlformat -make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/inchiformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 26%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -MF CMakeFiles/inchiformat.dir/inchiformat.cpp.o.d -o CMakeFiles/inchiformat.dir/inchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp: In member function 'virtual bool OpenBabel::PDBFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbformat.cpp:684:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 684 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); @@ -6182,6 +6062,33 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ +[ 24%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp +[ 24%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_forcefields.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_forcefields.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_forcefields.so CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldgaff.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldghemical.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefieldmmff94.cpp.o CMakeFiles/plugin_forcefields.dir/forcefields/forcefielduff.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 24%] Built target plugin_forcefields +make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/inchiformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/inchiformat.dir/build.make src/formats/CMakeFiles/inchiformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 24%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/inchiformat.dir/inchiformat.cpp.o -MF CMakeFiles/inchiformat.dir/inchiformat.cpp.o.d -o CMakeFiles/inchiformat.dir/inchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/parsmart.h:23, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/ophighlight.cpp:16: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/inchiformat.cpp:23: @@ -6202,19 +6109,31 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 27%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pdbformat.so +[ 25%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/xout.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp +[ 26%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pdbformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pdbformat.so CMakeFiles/pdbformat.dir/pdbformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 27%] Built target pdbformat +[ 26%] Built target pdbformat make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/asciiformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/asciiformat.dir/build.make src/formats/CMakeFiles/asciiformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o +[ 27%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/asciiformat.dir/asciiformat.cpp.o -MF CMakeFiles/asciiformat.dir/asciiformat.cpp.o.d -o CMakeFiles/asciiformat.dir/asciiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/asciiformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/xout.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6232,42 +6151,44 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 28%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -MF CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o.d -o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/asciipainter.cpp -[ 28%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -MF CMakeFiles/inchiformat.dir/getinchi.cpp.o.d -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp -[ 28%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -MF CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o.d -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp +[ 27%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/conformer.cpp:29: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 28%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/asciiformat.so +[ 27%] Building CXX object src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dasciiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -MF CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o.d -o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/asciipainter.cpp +[ 27%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/inchiformat.dir/getinchi.cpp.o -MF CMakeFiles/inchiformat.dir/getinchi.cpp.o.d -o CMakeFiles/inchiformat.dir/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp +[ 27%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/asciiformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/asciiformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/asciiformat.so CMakeFiles/asciiformat.dir/asciiformat.cpp.o CMakeFiles/asciiformat.dir/__/depict/asciipainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:23: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 134 | : public std::binary_function - | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 28%] Built target asciiformat +[ 27%] Built target asciiformat make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/copyformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/copyformat.dir/build.make src/formats/CMakeFiles/copyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o +[ 27%] Building CXX object src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcopyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/copyformat.dir/copyformat.cpp.o -MF CMakeFiles/copyformat.dir/copyformat.cpp.o.d -o CMakeFiles/copyformat.dir/copyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp +[ 27%] Building CXX object src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -MF CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o.d -o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp +[ 27%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/copyformat.cpp:14: @@ -6284,36 +6205,76 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 28%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/inchiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/inchiformat.so CMakeFiles/inchiformat.dir/inchiformat.cpp.o CMakeFiles/inchiformat.dir/getinchi.cpp.o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:25: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const Eigen::Matrix&}; _Tp = Eigen::Matrix; _Alloc = std::allocator >]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector >::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:64: +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = Eigen::Matrix; _Alloc = std::allocator >]', + inlined from 'void OpenBabel::QEqCharges::ParseParamFile()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:155:28: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/unique.cpp:23: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/inchiformat.h:134:19: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 134 | : public std::binary_function + | ^~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 27%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/copyformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Built target inchiformat +[ 27%] Built target copyformat make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MNAformat.dir/DependInfo.cmake --color= -[ 28%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/copyformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/copyformat.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/MNAformat.dir/build.make src/formats/CMakeFiles/MNAformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/copyformat.so CMakeFiles/copyformat.dir/copyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 28%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o +[ 27%] Building CXX object src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMNAformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/MNAformat.dir/MNAformat.cpp.o -MF CMakeFiles/MNAformat.dir/MNAformat.cpp.o.d -o CMakeFiles/MNAformat.dir/MNAformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Built target copyformat -make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -MF CMakeFiles/molreport.dir/molreport.cpp.o.d -o CMakeFiles/molreport.dir/molreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:19: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 27%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/inchiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/inchiformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/inchiformat.so CMakeFiles/inchiformat.dir/inchiformat.cpp.o CMakeFiles/inchiformat.dir/getinchi.cpp.o CMakeFiles/inchiformat.dir/__/ops/unique.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp:31: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6327,10 +6288,20 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 27%] Built target inchiformat +make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molreport.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/molreport.dir/build.make src/formats/CMakeFiles/molreport.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 27%] Building CXX object src/formats/CMakeFiles/molreport.dir/molreport.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/molreport.dir/molreport.cpp.o -MF CMakeFiles/molreport.dir/molreport.cpp.o.d -o CMakeFiles/molreport.dir/molreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MNAformat.cpp:31: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molreport.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -6345,36 +6316,51 @@ 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:25: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const Eigen::Matrix&}; _Tp = Eigen::Matrix; _Alloc = std::allocator >]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector >::iterator' changed in GCC 7.1 + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::vector3&}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:64: -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = Eigen::Matrix; _Alloc = std::allocator >]', - inlined from 'void OpenBabel::QTPIECharges::ParseParamFile()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:147:28: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'virtual bool OpenBabel::OpAlign::Do(OpenBabel::OBBase*, const char*, OpenBabel::OBOp::OpMap*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:172:28: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -[ 28%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/molreport.so +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'virtual bool OpenBabel::OpAlign::Do(OpenBabel::OBBase*, const char*, OpenBabel::OBOp::OpMap*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opalign.cpp:217:20: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +[ 27%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/molreport.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molreport.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/molreport.so CMakeFiles/molreport.dir/molreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 27%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/MNAformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MNAformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Built target molreport +[ 27%] Built target molreport make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/nulformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/nulformat.dir/build.make src/formats/CMakeFiles/nulformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o +[ 27%] Building CXX object src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnulformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/nulformat.dir/nulformat.cpp.o -MF CMakeFiles/nulformat.dir/nulformat.cpp.o.d -o CMakeFiles/nulformat.dir/nulformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp +[ 27%] Building CXX object src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_ops_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -MF CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o.d -o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 27%] Built target MNAformat +make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 27%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o -MF CMakeFiles/painterformat.dir/painterformat.cpp.o.d -o CMakeFiles/painterformat.dir/painterformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nulformat.cpp:14: @@ -6391,32 +6377,21 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 28%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/MNAformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MNAformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/MNAformat.so CMakeFiles/MNAformat.dir/MNAformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Built target MNAformat -make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/painterformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/painterformat.dir/build.make src/formats/CMakeFiles/painterformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 28%] Building CXX object src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/painterformat.dir/painterformat.cpp.o -MF CMakeFiles/painterformat.dir/painterformat.cpp.o.d -o CMakeFiles/painterformat.dir/painterformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/painterformat.cpp -[ 29%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/nulformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 29%] Built target nulformat -make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 29%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpovrayformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -MF CMakeFiles/povrayformat.dir/povrayformat.cpp.o.d -o CMakeFiles/povrayformat.dir/povrayformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/op.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:23: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/ops/opconfab.cpp:22: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6434,6 +6409,21 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 28%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/nulformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nulformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/nulformat.so CMakeFiles/nulformat.dir/nulformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 28%] Built target nulformat +make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/povrayformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/povrayformat.dir/build.make src/formats/CMakeFiles/povrayformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 28%] Building CXX object src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpovrayformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/povrayformat.dir/povrayformat.cpp.o -MF CMakeFiles/povrayformat.dir/povrayformat.cpp.o.d -o CMakeFiles/povrayformat.dir/povrayformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/povrayformat.cpp +[ 29%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -MF CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o.d -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/commandpainter.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6465,21 +6455,32 @@ /usr/include/c++/12/backward/binders.h:136:5: note: declared here 136 | bind1st(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ -[ 30%] Building CXX object src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpainterformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -MF CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o.d -o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/commandpainter.cpp -[ 30%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/painterformat.so +[ 29%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_ops.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_ops.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_ops.so CMakeFiles/plugin_ops.dir/ops/addfilename.cpp.o CMakeFiles/plugin_ops.dir/ops/addinindex.cpp.o CMakeFiles/plugin_ops.dir/ops/addpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/addnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/canonical.cpp.o CMakeFiles/plugin_ops.dir/ops/changecell.cpp.o CMakeFiles/plugin_ops.dir/ops/delpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/delnonpolarh.cpp.o CMakeFiles/plugin_ops.dir/ops/gen2D.cpp.o CMakeFiles/plugin_ops.dir/ops/fillUC.cpp.o CMakeFiles/plugin_ops.dir/ops/forcefield.cpp.o CMakeFiles/plugin_ops.dir/ops/gen3d.cpp.o CMakeFiles/plugin_ops.dir/ops/largest.cpp.o CMakeFiles/plugin_ops.dir/ops/loader.cpp.o CMakeFiles/plugin_ops.dir/ops/neutralize.cpp.o CMakeFiles/plugin_ops.dir/ops/opsplit.cpp.o CMakeFiles/plugin_ops.dir/ops/optransform.cpp.o CMakeFiles/plugin_ops.dir/ops/partialcharges.cpp.o CMakeFiles/plugin_ops.dir/ops/readconformers.cpp.o CMakeFiles/plugin_ops.dir/ops/sort.cpp.o CMakeFiles/plugin_ops.dir/ops/opisomorph.cpp.o CMakeFiles/plugin_ops.dir/ops/ophighlight.cpp.o CMakeFiles/plugin_ops.dir/ops/xout.cpp.o CMakeFiles/plugin_ops.dir/ops/conformer.cpp.o CMakeFiles/plugin_ops.dir/ops/opalign.cpp.o CMakeFiles/plugin_ops.dir/ops/opconfab.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 29%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/painterformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/painterformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/painterformat.so CMakeFiles/painterformat.dir/painterformat.cpp.o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 30%] Built target painterformat +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/painterformat.so CMakeFiles/painterformat.dir/painterformat.cpp.o CMakeFiles/painterformat.dir/__/depict/commandpainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 29%] Built target plugin_ops make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/reportformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/reportformat.dir/build.make src/formats/CMakeFiles/reportformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 30%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o +[ 29%] Building CXX object src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dreportformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/reportformat.dir/reportformat.cpp.o -MF CMakeFiles/reportformat.dir/reportformat.cpp.o.d -o CMakeFiles/reportformat.dir/reportformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/reportformat.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 29%] Built target painterformat +make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 29%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsvgformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -MF CMakeFiles/svgformat.dir/svgformat.cpp.o.d -o CMakeFiles/svgformat.dir/svgformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6497,30 +6498,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 31%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/povrayformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 31%] Built target povrayformat -make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/svgformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/svgformat.dir/build.make src/formats/CMakeFiles/svgformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 31%] Building CXX object src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsvgformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/svgformat.dir/svgformat.cpp.o -MF CMakeFiles/svgformat.dir/svgformat.cpp.o.d -o CMakeFiles/svgformat.dir/svgformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/svgformat.cpp -[ 31%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/reportformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 31%] Built target reportformat -make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6538,19 +6515,43 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 31%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtextformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -MF CMakeFiles/textformat.dir/textformat.cpp.o.d -o CMakeFiles/textformat.dir/textformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'virtual bool OpenBabel::QTPIECharges::ComputeCharges(OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:336:35: + inlined from 'virtual bool OpenBabel::QEqCharges::ComputeCharges(OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:291:35: /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'virtual bool OpenBabel::QTPIECharges::ComputeCharges(OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:337:34: + inlined from 'virtual bool OpenBabel::QEqCharges::ComputeCharges(OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qeq.cpp:292:34: /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 30%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/povrayformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/povrayformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/povrayformat.so CMakeFiles/povrayformat.dir/povrayformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 30%] Built target povrayformat +make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/textformat.dir/DependInfo.cmake --color= +[ 30%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/reportformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/reportformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/reportformat.so CMakeFiles/reportformat.dir/reportformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/textformat.dir/build.make src/formats/CMakeFiles/textformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 30%] Building CXX object src/formats/CMakeFiles/textformat.dir/textformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtextformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/textformat.dir/textformat.cpp.o -MF CMakeFiles/textformat.dir/textformat.cpp.o.d -o CMakeFiles/textformat.dir/textformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 30%] Built target reportformat +make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 31%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtitleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -MF CMakeFiles/titleformat.dir/titleformat.cpp.o.d -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/textformat.cpp:14: @@ -6567,19 +6568,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 32%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/textformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/textformat.so CMakeFiles/textformat.dir/textformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 32%] Built target textformat -make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/titleformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/titleformat.dir/build.make src/formats/CMakeFiles/titleformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 33%] Building CXX object src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtitleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/titleformat.dir/titleformat.cpp.o -MF CMakeFiles/titleformat.dir/titleformat.cpp.o.d -o CMakeFiles/titleformat.dir/titleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/titleformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6597,32 +6585,45 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 33%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/svgformat.so +[ 31%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/svgformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/svgformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/svgformat.so CMakeFiles/svgformat.dir/svgformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 33%] Built target svgformat +[ 31%] Built target svgformat make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/confabreport.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/confabreport.dir/build.make src/formats/CMakeFiles/confabreport.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o +[ 32%] Building CXX object src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dconfabreport_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/confabreport.dir/confabreport.cpp.o -MF CMakeFiles/confabreport.dir/confabreport.cpp.o.d -o CMakeFiles/confabreport.dir/confabreport.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp -[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/titleformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 33%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/textformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/textformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/textformat.so CMakeFiles/textformat.dir/textformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target titleformat +[ 33%] Built target textformat make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pngformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/pngformat.dir/build.make src/formats/CMakeFiles/pngformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o +[ 33%] Building CXX object src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpngformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pngformat.dir/pngformat.cpp.o -MF CMakeFiles/pngformat.dir/pngformat.cpp.o.d -o CMakeFiles/pngformat.dir/pngformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp +[ 33%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/titleformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/titleformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/titleformat.so CMakeFiles/titleformat.dir/titleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 33%] Built target titleformat +make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 33%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -MF CMakeFiles/acesformat.dir/acesformat.cpp.o.d -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6640,6 +6641,8 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 34%] Building CXX object src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dplugin_charges_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -MF CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o.d -o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pngformat.cpp:19: @@ -6656,19 +6659,35 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 34%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_charges.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_charges.so CMakeFiles/plugin_charges.dir/charges/eem.cpp.o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target plugin_charges -make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acesformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/acesformat.dir/build.make src/formats/CMakeFiles/acesformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacesformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/acesformat.dir/acesformat.cpp.o -MF CMakeFiles/acesformat.dir/acesformat.cpp.o.d -o CMakeFiles/acesformat.dir/acesformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/chargemodel.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:23: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/stl_algo.h:60, from /usr/include/c++/12/algorithm:61, from /usr/include/eigen3/Eigen/Core:95, @@ -6711,38 +6730,21 @@ /usr/include/c++/12/bits/stl_algo.h:1854:30: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1854 | std::__insertion_sort(__first, __last, __comp); | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~ +[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pngformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1 In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pngformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pngformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pngformat.so CMakeFiles/pngformat.dir/pngformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'virtual bool OpenBabel::ConfabReport::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/confabreport.cpp:213:17: /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pngformat.so CMakeFiles/pngformat.dir/pngformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 34%] Built target pngformat make -f src/formats/CMakeFiles/abinitformat.dir/build.make src/formats/CMakeFiles/abinitformat.dir/depend @@ -6753,9 +6755,39 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dabinitformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/abinitformat.dir/abinitformat.cpp.o -MF CMakeFiles/abinitformat.dir/abinitformat.cpp.o.d -o CMakeFiles/abinitformat.dir/abinitformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/abinitformat.cpp +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/confabreport.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/confabreport.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/confabreport.so CMakeFiles/confabreport.dir/confabreport.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'virtual bool OpenBabel::AcesOutputFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:189:37: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'virtual bool OpenBabel::AcesOutputFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:191:37: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'virtual bool OpenBabel::AcesOutputFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:232:39: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 34%] Built target confabreport make -f src/formats/CMakeFiles/adfformat.dir/build.make src/formats/CMakeFiles/adfformat.dir/depend @@ -6783,6 +6815,9 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/acesformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:35: @@ -6799,49 +6834,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'virtual bool OpenBabel::AcesOutputFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:189:37: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'virtual bool OpenBabel::AcesOutputFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:191:37: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'virtual bool OpenBabel::AcesOutputFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acesformat.cpp:232:39: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/acesformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acesformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/acesformat.so CMakeFiles/acesformat.dir/acesformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 34%] Built target acesformat make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/depend @@ -6850,21 +6842,8 @@ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/aoforceformat.dir/build.make src/formats/CMakeFiles/aoforceformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/abinitformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 [ 34%] Building CXX object src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Daoforceformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -MF CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o.d -o CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/aoforceformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target abinitformat -make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcastepformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -MF CMakeFiles/castepformat.dir/castepformat.cpp.o.d -o CMakeFiles/castepformat.dir/castepformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6882,6 +6861,29 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/abinitformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/abinitformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/abinitformat.so CMakeFiles/abinitformat.dir/abinitformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 34%] Built target abinitformat +make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/castepformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/castepformat.dir/build.make src/formats/CMakeFiles/castepformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 34%] Building CXX object src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcastepformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/castepformat.dir/castepformat.cpp.o -MF CMakeFiles/castepformat.dir/castepformat.cpp.o.d -o CMakeFiles/castepformat.dir/castepformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/castepformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -6900,38 +6902,6 @@ 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:31: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'virtual bool OpenBabel::ADFDftbFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:606:30: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'virtual bool OpenBabel::ADFBandFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:464:28: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::OBT41Format::AtomData}; _Tp = OpenBabel::OBT41Format::AtomData; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::OBT41Format::AtomData}; _Tp = OpenBabel::OBT41Format::AtomData; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::OBT41Format::AtomData; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'bool OpenBabel::OBT41Format::ReadASCII(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:897:26: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 @@ -6975,11 +6945,11 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/castepformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/castepformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/aoforceformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/aoforceformat.so CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target castepformat +[ 34%] Built target aoforceformat make -f src/formats/CMakeFiles/crystal09format.dir/build.make src/formats/CMakeFiles/crystal09format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crystal09format.dir/DependInfo.cmake --color= @@ -6988,32 +6958,41 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 34%] Building CXX object src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcrystal09format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/crystal09format.dir/crystal09format.cpp.o -MF CMakeFiles/crystal09format.dir/crystal09format.cpp.o.d -o CMakeFiles/crystal09format.dir/crystal09format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp -[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/aoforceformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/aoforceformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/aoforceformat.so CMakeFiles/aoforceformat.dir/aoforceformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/adfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target aoforceformat -make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 34%] Built target adfformat -make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake --color= -[ 35%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -MF CMakeFiles/daltonformat.dir/daltonformat.cpp.o.d -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 35%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -MF CMakeFiles/dmolformat.dir/dmolformat.cpp.o.d -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:31: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'virtual bool OpenBabel::ADFDftbFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:606:30: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'virtual bool OpenBabel::ADFBandFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:464:28: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::OBT41Format::AtomData}; _Tp = OpenBabel::OBT41Format::AtomData; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::OBT41Format::AtomData}; _Tp = OpenBabel::OBT41Format::AtomData; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::OBT41Format::AtomData; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'bool OpenBabel::OBT41Format::ReadASCII(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/adfformat.cpp:897:26: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 34%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/castepformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/castepformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/castepformat.so CMakeFiles/castepformat.dir/castepformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7031,6 +7010,19 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 34%] Built target castepformat +make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/daltonformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/daltonformat.dir/build.make src/formats/CMakeFiles/daltonformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 35%] Building CXX object src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddaltonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/daltonformat.dir/daltonformat.cpp.o -MF CMakeFiles/daltonformat.dir/daltonformat.cpp.o.d -o CMakeFiles/daltonformat.dir/daltonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/daltonformat.cpp +[ 35%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/adfformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/adfformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/adfformat.so CMakeFiles/adfformat.dir/adfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7048,6 +7040,30 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 35%] Built target adfformat +make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dmolformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/dmolformat.dir/build.make src/formats/CMakeFiles/dmolformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 35%] Building CXX object src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/dmolformat.dir/dmolformat.cpp.o -MF CMakeFiles/dmolformat.dir/dmolformat.cpp.o.d -o CMakeFiles/dmolformat.dir/dmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dmolformat.cpp +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:18: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7065,34 +7081,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:18: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 35%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/daltonformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 36%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/dmolformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Built target daltonformat -make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /usr/include/c++/12/vector:64: In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', inlined from 'virtual bool OpenBabel::Crystal09Format::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/crystal09format.cpp:226:25: @@ -7122,35 +7110,35 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 36%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o +[ 35%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/daltonformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/daltonformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/daltonformat.so CMakeFiles/daltonformat.dir/daltonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 35%] Built target daltonformat +make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fchkformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fchkformat.dir/build.make src/formats/CMakeFiles/fchkformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 35%] Building CXX object src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfchkformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fchkformat.dir/fchkformat.cpp.o -MF CMakeFiles/fchkformat.dir/fchkformat.cpp.o.d -o CMakeFiles/fchkformat.dir/fchkformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp +[ 35%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/crystal09format.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Built target dmolformat +[ 35%] Built target crystal09format make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhiaimsformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fhiaimsformat.dir/build.make src/formats/CMakeFiles/fhiaimsformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o +[ 35%] Building CXX object src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhiaimsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -MF CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o.d -o CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp:15: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 36%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/dmolformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dmolformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/dmolformat.so CMakeFiles/dmolformat.dir/dmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:24: @@ -7162,8 +7150,16 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 36%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/crystal09format.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crystal09format.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 36%] Built target dmolformat +make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 36%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -MF CMakeFiles/gamessformat.dir/gamessformat.cpp.o.d -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp: In member function 'virtual bool OpenBabel::FCHKFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:668:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = less_equal; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 668 | bind2nd(less_equal(), 0)) || @@ -7172,7 +7168,6 @@ /usr/include/c++/12/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/crystal09format.so CMakeFiles/crystal09format.dir/crystal09format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:671:43: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = greater; _Tp = int]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 671 | bind2nd(greater(), MxBond)) || | ~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ @@ -7191,16 +7186,23 @@ /usr/include/c++/12/backward/binders.h:172:5: note: declared here 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Built target crystal09format -make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gamessformat.dir/build.make src/formats/CMakeFiles/gamessformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Building CXX object src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gamessformat.dir/gamessformat.cpp.o -MF CMakeFiles/gamessformat.dir/gamessformat.cpp.o.d -o CMakeFiles/gamessformat.dir/gamessformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhiaimsformat.cpp:15: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7231,18 +7233,6 @@ 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 36%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fhiaimsformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Built target fhiaimsformat -make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 36%] Building CXX object src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgaussformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o -MF CMakeFiles/gaussformat.dir/gaussformat.cpp.o.d -o CMakeFiles/gaussformat.dir/gaussformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:23: @@ -7250,6 +7240,8 @@ /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhiaimsformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fhiaimsformat.so CMakeFiles/fhiaimsformat.dir/fhiaimsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /usr/include/c++/12/vector:64: In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', inlined from 'static bool OpenBabel::FCHKFormat::read_numbers(const char*, std::vector<_Tp>&, unsigned int) [with T = double]' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fchkformat.cpp:762:26: @@ -7261,6 +7253,16 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 36%] Built target fhiaimsformat +make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gaussformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/gaussformat.dir/build.make src/formats/CMakeFiles/gaussformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 36%] Building CXX object src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgaussformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gaussformat.dir/gaussformat.cpp.o -MF CMakeFiles/gaussformat.dir/gaussformat.cpp.o.d -o CMakeFiles/gaussformat.dir/gaussformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7302,34 +7304,6 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 37%] Building CXX object src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausscubeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -MF CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o.d -o CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:29: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/istream:38, - from /usr/include/c++/12/sstream:38, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:25: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:28: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:64: -/usr/include/c++/12/bits/stl_vector.h: In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:64: In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', inlined from 'virtual bool OpenBabel::GAMESSOutputFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessformat.cpp:285:31: @@ -7471,6 +7445,52 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:29: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/istream:38, + from /usr/include/c++/12/sstream:38, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:25: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/dlhandler.h:25: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const Eigen::Matrix&}; _Tp = Eigen::Matrix; _Alloc = std::allocator >]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector >::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:64: +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = Eigen::Matrix; _Alloc = std::allocator >]', + inlined from 'void OpenBabel::QTPIECharges::ParseParamFile()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:147:28: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator*, std::vector > >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/data.h:28: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:64: +/usr/include/c++/12/bits/stl_vector.h: In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: @@ -7495,6 +7515,21 @@ | ^~~~~~~~~~~~~~~~~~~ /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'virtual bool OpenBabel::OBGaussianCubeFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:507:25: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:64: +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', + inlined from 'virtual bool OpenBabel::OBGaussianCubeFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:518:25: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +[ 37%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gamessformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', inlined from 'virtual bool OpenBabel::GaussianOutputFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gaussformat.cpp:630:42: /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 @@ -7551,21 +7586,6 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'virtual bool OpenBabel::OBGaussianCubeFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:507:25: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:64: -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'virtual bool OpenBabel::OBGaussianCubeFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausscubeformat.cpp:518:25: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -[ 37%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gamessformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gamessformat.so CMakeFiles/gamessformat.dir/gamessformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 37%] Built target gamessformat make -f src/formats/CMakeFiles/gausszmatformat.dir/build.make src/formats/CMakeFiles/gausszmatformat.dir/depend @@ -7576,14 +7596,6 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 37%] Building CXX object src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgausszmatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -MF CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o.d -o CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gausszmatformat.cpp -[ 37%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gausscubeformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 37%] Built target gausscubeformat -make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake --color= In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7601,6 +7613,14 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 37%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gausscubeformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausscubeformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gausscubeformat.so CMakeFiles/gausscubeformat.dir/gausscubeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 37%] Built target gausscubeformat +make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gulpformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gulpformat.dir/build.make src/formats/CMakeFiles/gulpformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' @@ -7623,25 +7643,38 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/map:60, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: +/usr/include/c++/12/bits/stl_tree.h: In member function 'std::pair std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_get_insert_hint_unique_pos(const_iterator, const key_type&) [with _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': +/usr/include/c++/12/bits/stl_tree.h:2209:5: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 2209 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 37%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gaussformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gaussformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gaussformat.so CMakeFiles/gaussformat.dir/gaussformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 38%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gausszmatformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 37%] Built target gaussformat +[ 38%] Built target gausszmatformat make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/hinformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/hinformat.dir/build.make src/formats/CMakeFiles/hinformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 37%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o +[ 38%] Built target gaussformat +make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake --color= +[ 38%] Building CXX object src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dhinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/hinformat.dir/hinformat.cpp.o -MF CMakeFiles/hinformat.dir/hinformat.cpp.o.d -o CMakeFiles/hinformat.dir/hinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/hinformat.cpp -In file included from /usr/include/c++/12/map:60, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: -/usr/include/c++/12/bits/stl_tree.h: In member function 'std::pair std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_get_insert_hint_unique_pos(const_iterator, const key_type&) [with _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': -/usr/include/c++/12/bits/stl_tree.h:2209:5: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 2209 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 39%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Djaguarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -MF CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o.d -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7659,45 +7692,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 38%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gausszmatformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gausszmatformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gausszmatformat.so CMakeFiles/gausszmatformat.dir/gausszmatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 38%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gulpformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 38%] Built target gausszmatformat -make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/jaguarformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/jaguarformat.dir/build.make src/formats/CMakeFiles/jaguarformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 39%] Building CXX object src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Djaguarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -MF CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o.d -o CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/jaguarformat.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 39%] Built target gulpformat -make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 40%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolproformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -MF CMakeFiles/molproformat.dir/molproformat.cpp.o.d -o CMakeFiles/molproformat.dir/molproformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp -[ 41%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/hinformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 41%] Built target hinformat -make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 41%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmopacformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -MF CMakeFiles/mopacformat.dir/mopacformat.cpp.o.d -o CMakeFiles/mopacformat.dir/mopacformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7715,6 +7709,19 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 39%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gulpformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gulpformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gulpformat.so CMakeFiles/gulpformat.dir/gulpformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 39%] Built target gulpformat +make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/molproformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/molproformat.dir/build.make src/formats/CMakeFiles/molproformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 40%] Building CXX object src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmolproformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/molproformat.dir/molproformat.cpp.o -MF CMakeFiles/molproformat.dir/molproformat.cpp.o.d -o CMakeFiles/molproformat.dir/molproformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7732,6 +7739,30 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', + inlined from 'virtual bool OpenBabel::QTPIECharges::ComputeCharges(OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:336:35: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'virtual bool OpenBabel::QTPIECharges::ComputeCharges(OpenBabel::OBMol&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/charges/qtpie.cpp:337:34: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 41%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/hinformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/hinformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/hinformat.so CMakeFiles/hinformat.dir/hinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 41%] Built target hinformat +make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mopacformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mopacformat.dir/build.make src/formats/CMakeFiles/mopacformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 41%] Building CXX object src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmopacformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mopacformat.dir/mopacformat.cpp.o -MF CMakeFiles/mopacformat.dir/mopacformat.cpp.o.d -o CMakeFiles/mopacformat.dir/mopacformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7749,16 +7780,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 [ 41%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/jaguarformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/jaguarformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/jaguarformat.so CMakeFiles/jaguarformat.dir/jaguarformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 @@ -7772,6 +7793,33 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 41%] Building CXX object src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dnwchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -MF CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o.d -o CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'virtual bool OpenBabel::MolproOutputFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/molproformat.cpp:197:33: @@ -7825,10 +7873,31 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +[ 41%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/molproformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 41%] Built target molproformat +make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 41%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpwscfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -MF CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o.d -o CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -7842,27 +7911,8 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 41%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/molproformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/molproformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/molproformat.so CMakeFiles/molproformat.dir/molproformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -[ 41%] Built target molproformat -make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pwscfformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pwscfformat.dir/build.make src/formats/CMakeFiles/pwscfformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 41%] Building CXX object src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpwscfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -MF CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o.d -o CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp +[ 41%] Linking CXX shared module ../lib/arm-linux-gnueabihf/plugin_charges.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src && /usr/bin/cmake -E cmake_link_script CMakeFiles/plugin_charges.dir/link.txt --verbose=1 In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'virtual bool OpenBabel::MOPACFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mopacformat.cpp:291:42: @@ -7917,42 +7967,23 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pwscfformat.cpp:16: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 42%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mopacformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/plugin_charges.so CMakeFiles/plugin_charges.dir/charges/eem.cpp.o CMakeFiles/plugin_charges.dir/charges/gasteiger.cpp.o CMakeFiles/plugin_charges.dir/charges/none.cpp.o CMakeFiles/plugin_charges.dir/charges/mmff94.cpp.o CMakeFiles/plugin_charges.dir/charges/fromfile.cpp.o CMakeFiles/plugin_charges.dir/charges/eqeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qeq.cpp.o CMakeFiles/plugin_charges.dir/charges/qtpie.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 42%] Built target mopacformat +[ 41%] Built target plugin_charges make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/qchemformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 43%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dqchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -MF CMakeFiles/qchemformat.dir/qchemformat.cpp.o.d -o CMakeFiles/qchemformat.dir/qchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/qchemformat.dir/build.make src/formats/CMakeFiles/qchemformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 42%] Building CXX object src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dqchemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/qchemformat.dir/qchemformat.cpp.o -MF CMakeFiles/qchemformat.dir/qchemformat.cpp.o.d -o CMakeFiles/qchemformat.dir/qchemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp In file included from /usr/include/c++/12/vector:64: In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', inlined from 'void OpenBabel::NWChemOutputFormat::ReadZTSCalculation(std::istream*, OpenBabel::OBMol*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:951:35: @@ -7963,19 +7994,22 @@ /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -[ 43%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pwscfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 43%] Built target pwscfformat -make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 43%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsiestaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -MF CMakeFiles/siestaformat.dir/siestaformat.cpp.o.d -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBOrbital&}; _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +In file included from /usr/include/c++/12/vector:63: +/usr/include/c++/12/bits/stl_uninitialized.h: In function '_ForwardIterator std::__do_uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]': +/usr/include/c++/12/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 113 | __do_uninit_copy(_InputIterator __first, _InputIterator __last, + | ^~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from 'std::vector<_Tp, _Alloc>::pointer std::vector<_Tp, _Alloc>::_M_allocate_and_copy(size_type, _ForwardIterator, _ForwardIterator) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1617:35, + inlined from 'std::vector<_Tp, _Alloc>& std::vector<_Tp, _Alloc>::operator=(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/vector.tcc:232:44: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -7993,22 +8027,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBOrbital&}; _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -In file included from /usr/include/c++/12/vector:63: -/usr/include/c++/12/bits/stl_uninitialized.h: In function '_ForwardIterator std::__do_uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]': -/usr/include/c++/12/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 113 | __do_uninit_copy(_InputIterator __first, _InputIterator __last, - | ^~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from 'std::vector<_Tp, _Alloc>::pointer std::vector<_Tp, _Alloc>::_M_allocate_and_copy(size_type, _ForwardIterator, _ForwardIterator) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1617:35, - inlined from 'std::vector<_Tp, _Alloc>& std::vector<_Tp, _Alloc>::operator=(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/vector.tcc:232:44: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, @@ -8027,6 +8045,9 @@ /usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 137 | { return std::__do_uninit_copy(__first, __last, __result); } | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 43%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mopacformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mopacformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mopacformat.so CMakeFiles/mopacformat.dir/mopacformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]', inlined from 'void OpenBabel::NWChemOutputFormat::ReadOrbitals(std::istream*, OpenBabel::OBMol*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:492:31: /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 @@ -8056,6 +8077,40 @@ /usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 137 | { return std::__do_uninit_copy(__first, __last, __result); } | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 43%] Built target mopacformat +make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/siestaformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/siestaformat.dir/build.make src/formats/CMakeFiles/siestaformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 43%] Building CXX object src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsiestaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/siestaformat.dir/siestaformat.cpp.o -MF CMakeFiles/siestaformat.dir/siestaformat.cpp.o.d -o CMakeFiles/siestaformat.dir/siestaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/siestaformat.cpp +[ 43%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pwscfformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pwscfformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pwscfformat.so CMakeFiles/pwscfformat.dir/pwscfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 43%] Built target pwscfformat +make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 43%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dturbomoleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -MF CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o.d -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'void OpenBabel::NWChemOutputFormat::ReadFrequencyCalculation(std::istream*, OpenBabel::OBMol*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:695:37: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', + inlined from 'void OpenBabel::NWChemOutputFormat::ReadFrequencyCalculation(std::istream*, OpenBabel::OBMol*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:702:38: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8073,54 +8128,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'void OpenBabel::NWChemOutputFormat::ReadFrequencyCalculation(std::istream*, OpenBabel::OBMol*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:695:37: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'void OpenBabel::NWChemOutputFormat::ReadFrequencyCalculation(std::istream*, OpenBabel::OBMol*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/nwchemformat.cpp:702:38: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'virtual bool OpenBabel::QChemOutputFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:233:36: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'virtual bool OpenBabel::QChemOutputFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:243:36: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 43%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/nwchemformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nwchemformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/nwchemformat.so CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 43%] Built target nwchemformat -make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/turbomoleformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/turbomoleformat.dir/build.make src/formats/CMakeFiles/turbomoleformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 43%] Building CXX object src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dturbomoleformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -MF CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o.d -o CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/turbomoleformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8138,11 +8145,23 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 43%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/qchemformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/qchemformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 43%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/nwchemformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/nwchemformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/nwchemformat.so CMakeFiles/nwchemformat.dir/nwchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 43%] Built target qchemformat +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 43%] Built target nwchemformat make -f src/formats/CMakeFiles/vaspformat.dir/build.make src/formats/CMakeFiles/vaspformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/vaspformat.dir/DependInfo.cmake --color= @@ -8151,6 +8170,21 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 43%] Building CXX object src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dvaspformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/vaspformat.dir/vaspformat.cpp.o -MF CMakeFiles/vaspformat.dir/vaspformat.cpp.o.d -o CMakeFiles/vaspformat.dir/vaspformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'virtual bool OpenBabel::QChemOutputFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:233:36: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'virtual bool OpenBabel::QChemOutputFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/qchemformat.cpp:243:36: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 43%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/turbomoleformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8168,9 +8202,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 43%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/turbomoleformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/turbomoleformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/turbomoleformat.so CMakeFiles/turbomoleformat.dir/turbomoleformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 43%] Built target turbomoleformat make -f src/formats/CMakeFiles/xsfformat.dir/build.make src/formats/CMakeFiles/xsfformat.dir/depend @@ -8181,9 +8212,9 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 43%] Building CXX object src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxsfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xsfformat.dir/xsfformat.cpp.o -MF CMakeFiles/xsfformat.dir/xsfformat.cpp.o.d -o CMakeFiles/xsfformat.dir/xsfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xsfformat.cpp -[ 44%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/siestaformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 43%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/qchemformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/qchemformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/qchemformat.so CMakeFiles/qchemformat.dir/qchemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp: In member function 'virtual bool OpenBabel::VASPFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:535:35: warning: 'std::binder2nd<_Operation> std::bind2nd(const _Operation&, const _Tp&) [with _Operation = not_equal_to; _Tp = double]' is deprecated: use 'std::bind' instead [-Wdeprecated-declarations] 535 | std::bind2nd(std::not_equal_to(), 0.0)); @@ -8199,14 +8230,14 @@ 172 | bind2nd(const _Operation& __fn, const _Tp& __x) | ^~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 44%] Built target siestaformat +[ 43%] Built target qchemformat make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/zindoformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/zindoformat.dir/build.make src/formats/CMakeFiles/zindoformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 44%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o +[ 43%] Building CXX object src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dzindoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/zindoformat.dir/zindoformat.cpp.o -MF CMakeFiles/zindoformat.dir/zindoformat.cpp.o.d -o CMakeFiles/zindoformat.dir/zindoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/zindoformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, @@ -8242,56 +8273,86 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 44%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/siestaformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/siestaformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/siestaformat.so CMakeFiles/siestaformat.dir/siestaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 44%] Built target siestaformat +make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake --color= In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 44%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmaeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -MF CMakeFiles/maeformat.dir/maeformat.cpp.o.d -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::matrix3x3&}; _Tp = OpenBabel::matrix3x3; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ +[ 45%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/zindoformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/zindoformat.so CMakeFiles/zindoformat.dir/zindoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 45%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xsfformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -[ 45%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/zindoformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/zindoformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/zindoformat.so CMakeFiles/zindoformat.dir/zindoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 45%] Built target zindoformat -make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/maeformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/maeformat.dir/build.make src/formats/CMakeFiles/maeformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 45%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xsfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xsfformat.dir/link.txt --verbose=1 -[ 45%] Building CXX object src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmaeformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/maeformat.dir/maeformat.cpp.o -MF CMakeFiles/maeformat.dir/maeformat.cpp.o.d -o CMakeFiles/maeformat.dir/maeformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/xsfformat.so CMakeFiles/xsfformat.dir/xsfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 45%] Built target xsfformat make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gamessukformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/gamessukformat.dir/build.make src/formats/CMakeFiles/gamessukformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 45%] Built target xsfformat +make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake --color= [ 45%] Building CXX object src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgamessukformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -MF CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o.d -o CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 46%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -MF CMakeFiles/orcaformat.dir/orcaformat.cpp.o.d -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'virtual bool OpenBabel::VASPFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/vaspformat.cpp:404:27: @@ -8337,23 +8398,6 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/maeformat.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function @@ -8368,64 +8412,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -[ 45%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/vaspformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 45%] Built target vaspformat -make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/orcaformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/orcaformat.dir/build.make src/formats/CMakeFiles/orcaformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Building CXX object src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dorcaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/orcaformat.dir/orcaformat.cpp.o -MF CMakeFiles/orcaformat.dir/orcaformat.cpp.o.d -o CMakeFiles/orcaformat.dir/orcaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'bool OpenBabel::GAMESSUKOutputFormat::ReadNormalModesHessian(OpenBabel::OBMol&, std::istream&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:963:30: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:64: -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'bool OpenBabel::GAMESSUKOutputFormat::ReadNormalModesHessian(OpenBabel::OBMol&, std::istream&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:984:36: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'bool OpenBabel::GAMESSUKOutputFormat::ReadNormalModesHessian(OpenBabel::OBMol&, std::istream&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:985:36: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'bool OpenBabel::GAMESSUKOutputFormat::ReadNormalModesForce(OpenBabel::OBMol&, std::istream&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:1083:30: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'bool OpenBabel::GAMESSUKOutputFormat::ReadNormalModesForce(OpenBabel::OBMol&, std::istream&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:1107:36: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', - inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, - inlined from 'bool OpenBabel::GAMESSUKOutputFormat::ReadNormalModesForce(OpenBabel::OBMol&, std::istream&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:1108:36: -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8443,116 +8429,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/map:60, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: -/usr/include/c++/12/bits/stl_tree.h: In function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {const std::piecewise_construct_t&, std::tuple, std::allocator >&>, std::tuple<>}; _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': -/usr/include/c++/12/bits/stl_tree.h:2457:7: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 2457 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/map:61: -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'bool OpenBabel::GAMESSUKFormat::ReadVariables(std::istream&, double, std::string)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:480:26: -/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 512 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 513 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineCartesian(OpenBabel::OBAtom*, std::vector >&, double)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:288:32: -/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 512 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 513 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineCartesian(OpenBabel::OBAtom*, std::vector >&, double)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:296:32: -/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 512 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 513 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineCartesian(OpenBabel::OBAtom*, std::vector >&, double)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:304:32: -/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 512 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 513 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineZmatrix(OpenBabel::OBMol&, OpenBabel::OBAtom*, std::vector >&, double, int*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:347:36: -/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 512 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 513 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineZmatrix(OpenBabel::OBMol&, OpenBabel::OBAtom*, std::vector >&, double, int*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:365:36: -/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 512 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 513 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineZmatrix(OpenBabel::OBMol&, OpenBabel::OBAtom*, std::vector >&, double, int*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:378:36: -/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 512 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 513 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineZmatrix(OpenBabel::OBMol&, OpenBabel::OBAtom*, std::vector >&, double, int*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:394:36: -/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 512 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 513 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineZmatrix(OpenBabel::OBMol&, OpenBabel::OBAtom*, std::vector >&, double, int*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:406:36: -/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 512 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 513 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineZmatrix(OpenBabel::OBMol&, OpenBabel::OBAtom*, std::vector >&, double, int*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:418:36: -/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 512 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 513 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gamessukformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Built target gamessukformat -make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DAPIInterface_EXPORTS -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o -MF CMakeFiles/APIInterface.dir/APIInterface.cpp.o.d -o CMakeFiles/APIInterface.dir/APIInterface.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': @@ -8614,65 +8490,64 @@ /usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 137 | { return std::__do_uninit_copy(__first, __last, __result); } | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/maeformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp:19: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Built target maeformat -make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DCSRformat_EXPORTS -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -MF CMakeFiles/CSRformat.dir/CSRformat.cpp.o.d -o CMakeFiles/CSRformat.dir/CSRformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp -[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/APIInterface.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/APIInterface.so CMakeFiles/APIInterface.dir/APIInterface.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/vaspformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/vaspformat.dir/link.txt --verbose=1 +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/vaspformat.so CMakeFiles/vaspformat.dir/vaspformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Built target APIInterface -make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend +[ 46%] Built target vaspformat +make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake --color= +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/APIInterface.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build +make -f src/formats/CMakeFiles/APIInterface.dir/build.make src/formats/CMakeFiles/APIInterface.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DPQSformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -MF CMakeFiles/PQSformat.dir/PQSformat.cpp.o.d -o CMakeFiles/PQSformat.dir/PQSformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:17: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 46%] Building CXX object src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DAPIInterface_EXPORTS -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/APIInterface.dir/APIInterface.cpp.o -MF CMakeFiles/APIInterface.dir/APIInterface.cpp.o.d -o CMakeFiles/APIInterface.dir/APIInterface.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'bool OpenBabel::GAMESSUKOutputFormat::ReadNormalModesHessian(OpenBabel::OBMol&, std::istream&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:963:30: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:64: +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', + inlined from 'bool OpenBabel::GAMESSUKOutputFormat::ReadNormalModesHessian(OpenBabel::OBMol&, std::istream&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:984:36: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'bool OpenBabel::GAMESSUKOutputFormat::ReadNormalModesHessian(OpenBabel::OBMol&, std::istream&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:985:36: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'bool OpenBabel::GAMESSUKOutputFormat::ReadNormalModesForce(OpenBabel::OBMol&, std::istream&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:1083:30: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', + inlined from 'bool OpenBabel::GAMESSUKOutputFormat::ReadNormalModesForce(OpenBabel::OBMol&, std::istream&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:1107:36: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', + inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, + inlined from 'bool OpenBabel::GAMESSUKOutputFormat::ReadNormalModesForce(OpenBabel::OBMol&, std::istream&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:1108:36: +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'virtual bool OpenBabel::OrcaOutputFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/orcaformat.cpp:252:30: @@ -8808,8 +8683,7 @@ | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/APIInterface.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8823,23 +8697,120 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/CSRformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +In file included from /usr/include/c++/12/map:60, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: +/usr/include/c++/12/bits/stl_tree.h: In function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {const std::piecewise_construct_t&, std::tuple, std::allocator >&>, std::tuple<>}; _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': +/usr/include/c++/12/bits/stl_tree.h:2457:7: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 2457 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/map:61: +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'bool OpenBabel::GAMESSUKFormat::ReadVariables(std::istream&, double, std::string)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:480:26: +/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 512 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 513 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineCartesian(OpenBabel::OBAtom*, std::vector >&, double)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:288:32: +/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 512 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 513 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineCartesian(OpenBabel::OBAtom*, std::vector >&, double)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:296:32: +/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 512 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 513 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineCartesian(OpenBabel::OBAtom*, std::vector >&, double)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:304:32: +/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 512 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 513 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineZmatrix(OpenBabel::OBMol&, OpenBabel::OBAtom*, std::vector >&, double, int*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:347:36: +/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 512 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 513 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineZmatrix(OpenBabel::OBMol&, OpenBabel::OBAtom*, std::vector >&, double, int*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:365:36: +/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 512 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 513 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineZmatrix(OpenBabel::OBMol&, OpenBabel::OBAtom*, std::vector >&, double, int*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:378:36: +/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 512 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 513 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineZmatrix(OpenBabel::OBMol&, OpenBabel::OBAtom*, std::vector >&, double, int*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:394:36: +/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 512 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 513 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineZmatrix(OpenBabel::OBMol&, OpenBabel::OBAtom*, std::vector >&, double, int*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:406:36: +/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 512 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 513 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'bool OpenBabel::GAMESSUKFormat::ReadLineZmatrix(OpenBabel::OBMol&, OpenBabel::OBAtom*, std::vector >&, double, int*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gamessukformat.cpp:418:36: +/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 512 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 513 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/APIInterface.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/APIInterface.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/APIInterface.so CMakeFiles/APIInterface.dir/APIInterface.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 46%] Built target CSRformat -make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend +[ 46%] Built target APIInterface +make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake --color= +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/CSRformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build +make -f src/formats/CMakeFiles/CSRformat.dir/build.make src/formats/CMakeFiles/CSRformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 47%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMCDLformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -MF CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o.d -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp +[ 46%] Building CXX object src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DCSRformat_EXPORTS -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/CSRformat.dir/CSRformat.cpp.o -MF CMakeFiles/CSRformat.dir/CSRformat.cpp.o.d -o CMakeFiles/CSRformat.dir/CSRformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp:21: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/CSRformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -8853,35 +8824,78 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 47%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/orcaformat.so +[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gamessukformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gamessukformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gamessukformat.so CMakeFiles/gamessukformat.dir/gamessukformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 46%] Built target gamessukformat +make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/PQSformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/PQSformat.dir/build.make src/formats/CMakeFiles/PQSformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 46%] Building CXX object src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DPQSformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/PQSformat.dir/PQSformat.cpp.o -MF CMakeFiles/PQSformat.dir/PQSformat.cpp.o.d -o CMakeFiles/PQSformat.dir/PQSformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp +[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/maeformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/maeformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/maeformat.so CMakeFiles/maeformat.dir/maeformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/orcaformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/orcaformat.dir/link.txt --verbose=1 -[ 48%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/PQSformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/orcaformat.so CMakeFiles/orcaformat.dir/orcaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/PQSformat.so CMakeFiles/PQSformat.dir/PQSformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 46%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/CSRformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/CSRformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/CSRformat.so CMakeFiles/CSRformat.dir/CSRformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 48%] Built target orcaformat +[ 46%] Built target maeformat +make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/MCDLformat.dir/DependInfo.cmake --color= +[ 46%] Built target orcaformat make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/alchemyformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 48%] Built target PQSformat -make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend +make -f src/formats/CMakeFiles/MCDLformat.dir/build.make src/formats/CMakeFiles/MCDLformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/alchemyformat.dir/build.make src/formats/CMakeFiles/alchemyformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake --color= +[ 47%] Building CXX object src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DMCDLformat_EXPORTS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -MF CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o.d -o CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp +[ 47%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dalchemyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -MF CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o.d -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 47%] Built target CSRformat +make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/acrformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/acrformat.dir/build.make src/formats/CMakeFiles/acrformat.dir/build -[ 48%] Building CXX object src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dalchemyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -MF CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o.d -o CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp -[ 49%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o +[ 48%] Building CXX object src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dacrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/acrformat.dir/acrformat.cpp.o -MF CMakeFiles/acrformat.dir/acrformat.cpp.o.d -o CMakeFiles/acrformat.dir/acrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/PQSformat.cpp:16: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/alchemyformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function @@ -8899,6 +8913,23 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/MCDLformat.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/acrformat.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function @@ -8910,32 +8941,45 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 49%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/acrformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acrformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 49%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/PQSformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/PQSformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/PQSformat.so CMakeFiles/PQSformat.dir/PQSformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 [ 50%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/alchemyformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/alchemyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/alchemyformat.so CMakeFiles/alchemyformat.dir/alchemyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 50%] Built target acrformat +[ 50%] Built target PQSformat make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/amberformat.dir/DependInfo.cmake --color= +[ 50%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/acrformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/acrformat.dir/link.txt --verbose=1 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/amberformat.dir/build.make src/formats/CMakeFiles/amberformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 50%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Damberformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -MF CMakeFiles/amberformat.dir/amberformat.cpp.o.d -o CMakeFiles/amberformat.dir/amberformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/acrformat.so CMakeFiles/acrformat.dir/acrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 [ 50%] Built target alchemyformat make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/balstformat.dir/DependInfo.cmake --color= +[ 50%] Building CXX object src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Damberformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/amberformat.dir/amberformat.cpp.o -MF CMakeFiles/amberformat.dir/amberformat.cpp.o.d -o CMakeFiles/amberformat.dir/amberformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/amberformat.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/balstformat.dir/build.make src/formats/CMakeFiles/balstformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 50%] Building CXX object src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbalstformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/balstformat.dir/balstformat.cpp.o -MF CMakeFiles/balstformat.dir/balstformat.cpp.o.d -o CMakeFiles/balstformat.dir/balstformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/balstformat.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 50%] Built target acrformat +make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 51%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbgfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -MF CMakeFiles/bgfformat.dir/bgfformat.cpp.o.d -o CMakeFiles/bgfformat.dir/bgfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -8970,32 +9014,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 50%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/amberformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/amberformat.so CMakeFiles/amberformat.dir/amberformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 50%] Built target amberformat -make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/bgfformat.dir/DependInfo.cmake --color= -[ 50%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/balstformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/bgfformat.dir/build.make src/formats/CMakeFiles/bgfformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 51%] Building CXX object src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbgfformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/bgfformat.dir/bgfformat.cpp.o -MF CMakeFiles/bgfformat.dir/bgfformat.cpp.o.d -o CMakeFiles/bgfformat.dir/bgfformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/bgfformat.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 51%] Built target balstformat -make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 51%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dboxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -MF CMakeFiles/boxformat.dir/boxformat.cpp.o.d -o CMakeFiles/boxformat.dir/boxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -9013,10 +9031,39 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 51%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/amberformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/amberformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/amberformat.so CMakeFiles/amberformat.dir/amberformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 51%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/balstformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/balstformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/balstformat.so CMakeFiles/balstformat.dir/balstformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 51%] Built target amberformat +make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/boxformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/boxformat.dir/build.make src/formats/CMakeFiles/boxformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 51%] Building CXX object src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dboxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/boxformat.dir/boxformat.cpp.o -MF CMakeFiles/boxformat.dir/boxformat.cpp.o.d -o CMakeFiles/boxformat.dir/boxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp +[ 51%] Built target balstformat +make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 52%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacaoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -MF CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o.d -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp +[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/bgfformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9030,26 +9077,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 51%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/boxformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 51%] Built target boxformat -make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cacaoformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cacaoformat.dir/build.make src/formats/CMakeFiles/cacaoformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcacaoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -MF CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o.d -o CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp -[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/bgfformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/bgfformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/bgfformat.so CMakeFiles/bgfformat.dir/bgfformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cacaoformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/boxformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9090,37 +9121,37 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cacheformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacheformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cacaoformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/boxformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/boxformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/boxformat.so CMakeFiles/boxformat.dir/boxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target cacheformat +[ 52%] Built target boxformat make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/carformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 52%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -MF CMakeFiles/carformat.dir/carformat.cpp.o.d -o CMakeFiles/carformat.dir/carformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp +[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cacaoformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacaoformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cacaoformat.so CMakeFiles/cacaoformat.dir/cacaoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 52%] Built target cacaoformat make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/depend -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/carformat.dir/build.make src/formats/CMakeFiles/carformat.dir/build +[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cacheformat.so make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cccformat.dir/DependInfo.cmake --color= -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cacheformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cacheformat.so CMakeFiles/cacheformat.dir/cacheformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cccformat.dir/build.make src/formats/CMakeFiles/cccformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcarformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/carformat.dir/carformat.cpp.o -MF CMakeFiles/carformat.dir/carformat.cpp.o.d -o CMakeFiles/carformat.dir/carformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/carformat.cpp [ 52%] Building CXX object src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcccformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cccformat.dir/cccformat.cpp.o -MF CMakeFiles/cccformat.dir/cccformat.cpp.o.d -o CMakeFiles/cccformat.dir/cccformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cccformat.cpp -[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/MCDLformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/MCDLformat.so CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target MCDLformat +[ 52%] Built target cacheformat make -f src/formats/CMakeFiles/chem3dformat.dir/build.make src/formats/CMakeFiles/chem3dformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chem3dformat.dir/DependInfo.cmake --color= @@ -9204,34 +9235,34 @@ [ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cccformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cccformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cccformat.so CMakeFiles/cccformat.dir/cccformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 53%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/carformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target cccformat +[ 53%] Built target cccformat make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawct.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemdrawct.dir/build.make src/formats/CMakeFiles/chemdrawct.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawct_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -MF CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o.d -o CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp -[ 52%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chem3dformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Built target chem3dformat +[ 53%] Built target carformat make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/depend +[ 53%] Building CXX object src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawct_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -MF CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o.d -o CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemtoolformat.dir/DependInfo.cmake --color= +[ 53%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chem3dformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chem3dformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chem3dformat.so CMakeFiles/chem3dformat.dir/chem3dformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/chemtoolformat.dir/build.make src/formats/CMakeFiles/chemtoolformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 52%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o +[ 53%] Building CXX object src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemtoolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -MF CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o.d -o CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp -[ 53%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/carformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/carformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/carformat.so CMakeFiles/carformat.dir/carformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 53%] Built target carformat +[ 53%] Built target chem3dformat make -f src/formats/CMakeFiles/cifformat.dir/build.make src/formats/CMakeFiles/cifformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cifformat.dir/DependInfo.cmake --color= @@ -9243,7 +9274,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp:19: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9260,7 +9291,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemtoolformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawct.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9291,24 +9322,27 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 55%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemdrawct.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 54%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/MCDLformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/MCDLformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/MCDLformat.so CMakeFiles/MCDLformat.dir/MCDLformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 55%] Built target chemdrawct +[ 54%] Built target MCDLformat make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cofformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/cofformat.dir/build.make src/formats/CMakeFiles/cofformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 55%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o +[ 54%] Building CXX object src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcofformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cofformat.dir/cofformat.cpp.o -MF CMakeFiles/cofformat.dir/cofformat.cpp.o.d -o CMakeFiles/cofformat.dir/cofformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cofformat.cpp +[ 55%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemdrawct.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawct.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemdrawct.so CMakeFiles/chemdrawct.dir/chemdrawct.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 [ 55%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemtoolformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemtoolformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemtoolformat.so CMakeFiles/chemtoolformat.dir/chemtoolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 55%] Built target chemtoolformat +[ 55%] Built target chemdrawct make -f src/formats/CMakeFiles/crkformat.dir/build.make src/formats/CMakeFiles/crkformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/crkformat.dir/DependInfo.cmake --color= @@ -9334,6 +9368,33 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 55%] Built target chemtoolformat +make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 55%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcssrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -MF CMakeFiles/cssrformat.dir/cssrformat.cpp.o.d -o CMakeFiles/cssrformat.dir/cssrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -9351,23 +9412,36 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 55%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cssrformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 55%] Built target cssrformat +make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 55%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddlpolyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -MF CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o.d -o CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp [ 56%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/crkformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/crkformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/crkformat.so CMakeFiles/crkformat.dir/crkformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 56%] Built target crkformat -make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/depend +make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cssrformat.dir/DependInfo.cmake --color= +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cssrformat.dir/build.make src/formats/CMakeFiles/cssrformat.dir/build +make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Building CXX object src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcssrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cssrformat.dir/cssrformat.cpp.o -MF CMakeFiles/cssrformat.dir/cssrformat.cpp.o.d -o CMakeFiles/cssrformat.dir/cssrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp +[ 56%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dexyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -MF CMakeFiles/exyzformat.dir/exyzformat.cpp.o.d -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cssrformat.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9386,18 +9460,13 @@ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cofformat.so CMakeFiles/cofformat.dir/cofformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 56%] Built target cofformat -make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/dlpolyformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/dlpolyformat.dir/build.make src/formats/CMakeFiles/dlpolyformat.dir/build +make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Building CXX object src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Ddlpolyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -MF CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o.d -o CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake --color= In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/dlpolyformat.cpp:14: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp:18: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9411,15 +9480,33 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 57%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -MF CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o.d -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/istream:38, + from /usr/include/c++/12/sstream:38, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:16: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/map:60, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: /usr/include/c++/12/bits/stl_tree.h: In function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {const std::piecewise_construct_t&, std::tuple, std::allocator >&>, std::tuple<>}; _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': /usr/include/c++/12/bits/stl_tree.h:2457:7: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 2457 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 56%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cssrformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cssrformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cssrformat.so CMakeFiles/cssrformat.dir/cssrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /usr/include/c++/12/map:61: In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', inlined from 'void OpenBabel::CIFData::ExtractCharges()' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/cifformat.cpp:891:39: @@ -9439,33 +9526,6 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 513 | std::tuple<>()); | ~~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Built target cssrformat -make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/exyzformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/exyzformat.dir/build.make src/formats/CMakeFiles/exyzformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Building CXX object src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dexyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/exyzformat.dir/exyzformat.cpp.o -MF CMakeFiles/exyzformat.dir/exyzformat.cpp.o.d -o CMakeFiles/exyzformat.dir/exyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/exyzformat.cpp:18: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': @@ -9478,22 +9538,50 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 56%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/dlpolyformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 56%] Built target dlpolyformat -make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fastsearchformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fastsearchformat.dir/build.make src/formats/CMakeFiles/fastsearchformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 57%] Building CXX object src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastsearchformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -MF CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o.d -o CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:20: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBMol&}; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:64: +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'void OpenBabel::FastSearchFormat::AddPattern(std::vector&, OpenBabel::OBMol, int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:695:28: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'void OpenBabel::FastSearchFormat::AddPattern(std::vector&, OpenBabel::OBMol, int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:698:28: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'bool OpenBabel::FastSearchFormat::ObtainTarget(OpenBabel::OBConversion*, std::vector&, const std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:644:30: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'bool OpenBabel::FastSearchFormat::ObtainTarget(OpenBabel::OBConversion*, std::vector&, const std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:646:32: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'bool OpenBabel::FastSearchFormat::ObtainTarget(OpenBabel::OBConversion*, std::vector&, const std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:679:26: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'virtual bool OpenBabel::FastSearchFormat::ReadChemObject(OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:226:37: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ [ 57%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/exyzformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/exyzformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/exyzformat.so CMakeFiles/exyzformat.dir/exyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 57%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/dlpolyformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/dlpolyformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/dlpolyformat.so CMakeFiles/dlpolyformat.dir/dlpolyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 57%] Built target exyzformat make -f src/formats/CMakeFiles/fastaformat.dir/build.make src/formats/CMakeFiles/fastaformat.dir/depend @@ -9504,27 +9592,8 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 57%] Building CXX object src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfastaformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fastaformat.dir/fastaformat.cpp.o -MF CMakeFiles/fastaformat.dir/fastaformat.cpp.o.d -o CMakeFiles/fastaformat.dir/fastaformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastaformat.cpp -[ 57%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cifformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/istream:38, - from /usr/include/c++/12/sstream:38, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:16: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 57%] Built target cifformat +[ 57%] Built target dlpolyformat make -f src/formats/CMakeFiles/featformat.dir/build.make src/formats/CMakeFiles/featformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/featformat.dir/DependInfo.cmake --color= @@ -9533,6 +9602,19 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 57%] Building CXX object src/formats/CMakeFiles/featformat.dir/featformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfeatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/featformat.dir/featformat.cpp.o -MF CMakeFiles/featformat.dir/featformat.cpp.o.d -o CMakeFiles/featformat.dir/featformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/featformat.cpp +[ 57%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fastsearchformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 57%] Built target fastsearchformat +make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 57%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -MF CMakeFiles/fhformat.dir/fhformat.cpp.o.d -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -9567,70 +9649,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 58%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/featformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 58%] Built target featformat -make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fhformat.dir/DependInfo.cmake --color= -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:20: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBMol&}; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fhformat.dir/build.make src/formats/CMakeFiles/fhformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -In file included from /usr/include/c++/12/vector:64: -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'void OpenBabel::FastSearchFormat::AddPattern(std::vector&, OpenBabel::OBMol, int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:695:28: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'void OpenBabel::FastSearchFormat::AddPattern(std::vector&, OpenBabel::OBMol, int)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:698:28: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -[ 58%] Building CXX object src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfhformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fhformat.dir/fhformat.cpp.o -MF CMakeFiles/fhformat.dir/fhformat.cpp.o.d -o CMakeFiles/fhformat.dir/fhformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fhformat.cpp -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'bool OpenBabel::FastSearchFormat::ObtainTarget(OpenBabel::OBConversion*, std::vector&, const std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:644:30: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'bool OpenBabel::FastSearchFormat::ObtainTarget(OpenBabel::OBConversion*, std::vector&, const std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:646:32: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'bool OpenBabel::FastSearchFormat::ObtainTarget(OpenBabel::OBConversion*, std::vector&, const std::string&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:679:26: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -[ 58%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fastaformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'virtual bool OpenBabel::FastSearchFormat::ReadChemObject(OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fastsearchformat.cpp:226:37: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -[ 58%] Built target fastaformat -make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfingerprintformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -MF CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o.d -o CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -9648,45 +9666,71 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:20: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:15: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 59%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fastsearchformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastsearchformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fastsearchformat.so CMakeFiles/fastsearchformat.dir/fastsearchformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 59%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fhformat.so +[ 58%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/featformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/featformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/featformat.so CMakeFiles/featformat.dir/featformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 58%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fhformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fhformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fhformat.so CMakeFiles/fhformat.dir/fhformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Built target fastsearchformat +[ 58%] Built target featformat +make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fingerprintformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/fingerprintformat.dir/build.make src/formats/CMakeFiles/fingerprintformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 59%] Building CXX object src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfingerprintformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -MF CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o.d -o CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 59%] Built target fhformat make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/fpsformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/fpsformat.dir/build.make src/formats/CMakeFiles/fpsformat.dir/build +[ 59%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cifformat.so make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Built target fhformat +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cifformat.dir/link.txt --verbose=1 +[ 59%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfpsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -MF CMakeFiles/fpsformat.dir/fpsformat.cpp.o.d -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cifformat.so CMakeFiles/cifformat.dir/cifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 59%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fastaformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fastaformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fastaformat.so CMakeFiles/fastaformat.dir/fastaformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 59%] Built target fastaformat make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/depend +[ 59%] Built target cifformat make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/freefracformat.dir/DependInfo.cmake --color= -[ 59%] Building CXX object src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfpsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/fpsformat.dir/fpsformat.cpp.o -MF CMakeFiles/fpsformat.dir/fpsformat.cpp.o.d -o CMakeFiles/fpsformat.dir/fpsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fpsformat.cpp +make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/freefracformat.dir/build.make src/formats/CMakeFiles/freefracformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 59%] Building CXX object src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dfreefracformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/freefracformat.dir/freefracformat.cpp.o -MF CMakeFiles/freefracformat.dir/freefracformat.cpp.o.d -o CMakeFiles/freefracformat.dir/freefracformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/freefracformat.cpp +[ 59%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dghemicalformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -MF CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o.d -o CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:20: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/fingerprintformat.cpp:15: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -9717,19 +9761,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 59%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fingerprintformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Built target fingerprintformat -make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/ghemicalformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/ghemicalformat.dir/build.make src/formats/CMakeFiles/ghemicalformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Building CXX object src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dghemicalformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -MF CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o.d -o CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/ghemicalformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -9747,11 +9778,14 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 59%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fingerprintformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fingerprintformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fingerprintformat.so CMakeFiles/fingerprintformat.dir/fingerprintformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 [ 59%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/fpsformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/fpsformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/fpsformat.so CMakeFiles/fpsformat.dir/fpsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 59%] Built target fpsformat +[ 59%] Built target fingerprintformat make -f src/formats/CMakeFiles/gromos96format.dir/build.make src/formats/CMakeFiles/gromos96format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/gromos96format.dir/DependInfo.cmake --color= @@ -9760,19 +9794,32 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 60%] Building CXX object src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgromos96format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/gromos96format.dir/gromos96format.cpp.o -MF CMakeFiles/gromos96format.dir/gromos96format.cpp.o.d -o CMakeFiles/gromos96format.dir/gromos96format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/gromos96format.cpp -[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/freefracformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target freefracformat +[ 60%] Built target fpsformat make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/groformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/groformat.dir/build.make src/formats/CMakeFiles/groformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o +[ 60%] Building CXX object src/formats/CMakeFiles/groformat.dir/groformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dgroformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/groformat.dir/groformat.cpp.o -MF CMakeFiles/groformat.dir/groformat.cpp.o.d -o CMakeFiles/groformat.dir/groformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/groformat.cpp +[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/freefracformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/freefracformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/freefracformat.so CMakeFiles/freefracformat.dir/freefracformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 61%] Built target freefracformat +make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 61%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlmpdatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -MF CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o.d -o CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp +[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/ghemicalformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -9790,6 +9837,16 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 61%] Built target ghemicalformat +make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 61%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -MF CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o.d -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -9807,32 +9864,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/ghemicalformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/ghemicalformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/ghemicalformat.so CMakeFiles/ghemicalformat.dir/ghemicalformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target ghemicalformat -make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lmpdatformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/lmpdatformat.dir/build.make src/formats/CMakeFiles/lmpdatformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlmpdatformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -MF CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o.d -o CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp -[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gromos96format.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target gromos96format -make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/lpmdformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/lpmdformat.dir/build.make src/formats/CMakeFiles/lpmdformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dlpmdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -MF CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o.d -o CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -9867,15 +9898,25 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/gromos96format.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/gromos96format.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/gromos96format.so CMakeFiles/gromos96format.dir/gromos96format.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 61%] Built target gromos96format +make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 61%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdffformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -MF CMakeFiles/mdffformat.dir/mdffformat.cpp.o.d -o CMakeFiles/mdffformat.dir/mdffformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp In file included from /usr/include/c++/12/map:60, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: /usr/include/c++/12/bits/stl_tree.h: In function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {const std::piecewise_construct_t&, std::tuple, std::allocator >&>, std::tuple<>}; _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': /usr/include/c++/12/bits/stl_tree.h:2457:7: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 2457 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/groformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /usr/include/c++/12/map:61: /usr/include/c++/12/bits/stl_map.h: In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]': /usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 @@ -9885,16 +9926,23 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 513 | std::tuple<>()); | ~~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target groformat -make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mdffformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mdffformat.dir/build.make src/formats/CMakeFiles/mdffformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Building CXX object src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmdffformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mdffformat.dir/mdffformat.cpp.o -MF CMakeFiles/mdffformat.dir/mdffformat.cpp.o.d -o CMakeFiles/mdffformat.dir/mdffformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp:17: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', inlined from 'virtual bool OpenBabel::LMPDATFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lmpdatformat.cpp:104:21: /usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 @@ -9923,28 +9971,11 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp:17: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/lmpdatformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/groformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/groformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/groformat.so CMakeFiles/groformat.dir/groformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 61%] Built target lmpdatformat +[ 61%] Built target groformat make -f src/formats/CMakeFiles/mmcifformat.dir/build.make src/formats/CMakeFiles/mmcifformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmcifformat.dir/DependInfo.cmake --color= @@ -9953,6 +9984,36 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 61%] Building CXX object src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmcifformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -MF CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o.d -o CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp +[ 61%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/lmpdatformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lmpdatformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/lmpdatformat.so CMakeFiles/lmpdatformat.dir/lmpdatformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 61%] Built target lmpdatformat +make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 61%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmodformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -MF CMakeFiles/mmodformat.dir/mmodformat.cpp.o.d -o CMakeFiles/mmodformat.dir/mmodformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:19: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'virtual bool OpenBabel::LpmdFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/lpmdformat.cpp:306:14: @@ -9980,7 +10041,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:19: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -9997,39 +10058,22 @@ [ 62%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/lpmdformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/lpmdformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/lpmdformat.so CMakeFiles/lpmdformat.dir/lpmdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 62%] Built target lpmdformat -make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mmodformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mmodformat.dir/build.make src/formats/CMakeFiles/mmodformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 62%] Building CXX object src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmmodformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mmodformat.dir/mmodformat.cpp.o -MF CMakeFiles/mmodformat.dir/mmodformat.cpp.o.d -o CMakeFiles/mmodformat.dir/mmodformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmodformat.cpp:17: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/map:60, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: /usr/include/c++/12/bits/stl_tree.h: In function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {const std::piecewise_construct_t&, std::tuple, std::allocator >&>, std::tuple<>}; _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': /usr/include/c++/12/bits/stl_tree.h:2457:7: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 2457 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 62%] Built target lpmdformat +make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 62%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmoldenformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -MF CMakeFiles/moldenformat.dir/moldenformat.cpp.o.d -o CMakeFiles/moldenformat.dir/moldenformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp In file included from /usr/include/c++/12/map:61: In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', inlined from 'virtual bool OpenBabel::MDFFFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mdffformat.cpp:472:23: @@ -10067,74 +10111,6 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 513 | std::tuple<>()); | ~~~~~~~~~~~~~~~ -[ 63%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mmodformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 63%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mdffformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mdffformat.so CMakeFiles/mdffformat.dir/mdffformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Built target mmodformat -make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/moldenformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/moldenformat.dir/build.make src/formats/CMakeFiles/moldenformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Building CXX object src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmoldenformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/moldenformat.dir/moldenformat.cpp.o -MF CMakeFiles/moldenformat.dir/moldenformat.cpp.o.d -o CMakeFiles/moldenformat.dir/moldenformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp -[ 63%] Built target mdffformat -make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -MF CMakeFiles/mpdformat.dir/mpdformat.cpp.o.d -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp -In file included from /usr/include/c++/12/map:60, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: -/usr/include/c++/12/bits/stl_tree.h: In function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {const std::piecewise_construct_t&, std::tuple, std::allocator >&>, std::tuple<>}; _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': -/usr/include/c++/12/bits/stl_tree.h:2457:7: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 2457 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/map:61: -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'virtual bool OpenBabel::mmCIFFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:862:41: -/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 512 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 513 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', - inlined from 'virtual bool OpenBabel::mmCIFFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:1002:66: -/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 - 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 512 | std::tuple(__k), - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - 513 | std::tuple<>()); - | ~~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp:22: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:35: @@ -10151,11 +10127,24 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 63%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mpdformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 63%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mmodformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmodformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mmodformat.so CMakeFiles/mmodformat.dir/mmodformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Built target mpdformat +[ 63%] Built target mmodformat +make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpdformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/mpdformat.dir/build.make src/formats/CMakeFiles/mpdformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 63%] Building CXX object src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpdformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mpdformat.dir/mpdformat.cpp.o -MF CMakeFiles/mpdformat.dir/mpdformat.cpp.o.d -o CMakeFiles/mpdformat.dir/mpdformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp +[ 63%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mdffformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mdffformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mdffformat.so CMakeFiles/mdffformat.dir/mdffformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 63%] Built target mdffformat make -f src/formats/CMakeFiles/mpqcformat.dir/build.make src/formats/CMakeFiles/mpqcformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/mpqcformat.dir/DependInfo.cmake --color= @@ -10164,37 +10153,10 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 63%] Building CXX object src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmpqcformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -MF CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o.d -o CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp -[ 63%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mmcifformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mmcifformat.so CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 63%] Built target mmcifformat -make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -MF CMakeFiles/msiformat.dir/msiformat.cpp.o.d -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:29: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator) [with _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:175:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 175 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp:16: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpdformat.cpp:22: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -10211,7 +10173,7 @@ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mpqcformat.cpp:16: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -10225,6 +10187,71 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/map:60, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:31: +/usr/include/c++/12/bits/stl_tree.h: In function 'std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::iterator std::_Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>::_M_emplace_hint_unique(const_iterator, _Args&& ...) [with _Args = {const std::piecewise_construct_t&, std::tuple, std::allocator >&>, std::tuple<>}; _Key = std::__cxx11::basic_string; _Val = std::pair, double>; _KeyOfValue = std::_Select1st, double> >; _Compare = std::less >; _Alloc = std::allocator, double> >]': +/usr/include/c++/12/bits/stl_tree.h:2457:7: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 2457 | _Rb_tree<_Key, _Val, _KeyOfValue, _Compare, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/map:61: +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'virtual bool OpenBabel::mmCIFFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:862:41: +/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 512 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 513 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +In member function 'std::map<_Key, _Tp, _Compare, _Alloc>::mapped_type& std::map<_Key, _Tp, _Compare, _Alloc>::operator[](const key_type&) [with _Key = std::__cxx11::basic_string; _Tp = double; _Compare = std::less >; _Alloc = std::allocator, double> >]', + inlined from 'virtual bool OpenBabel::mmCIFFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/mmcifformat.cpp:1002:66: +/usr/include/c++/12/bits/stl_map.h:511:44: note: parameter passing for argument of type 'std::_Rb_tree, std::pair, double>, std::_Select1st, double> >, std::less >, std::allocator, double> > >::const_iterator' changed in GCC 7.1 + 511 | __i = _M_t._M_emplace_hint_unique(__i, std::piecewise_construct, + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 512 | std::tuple(__k), + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + 513 | std::tuple<>()); + | ~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:29: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator) [with _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:175:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 175 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +[ 63%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mpdformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mpdformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mpdformat.so CMakeFiles/mpdformat.dir/mpdformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 63%] Built target mpdformat +make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msiformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/msiformat.dir/build.make src/formats/CMakeFiles/msiformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 63%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/mmcifformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/mmcifformat.dir/link.txt --verbose=1 +[ 64%] Building CXX object src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/msiformat.dir/msiformat.cpp.o -MF CMakeFiles/msiformat.dir/msiformat.cpp.o.d -o CMakeFiles/msiformat.dir/msiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mmcifformat.so CMakeFiles/mmcifformat.dir/mmcifformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Built target mmcifformat +make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsmsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -MF CMakeFiles/msmsformat.dir/msmsformat.cpp.o.d -o CMakeFiles/msmsformat.dir/msmsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp In file included from /usr/include/c++/12/vector:64: In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', inlined from 'virtual bool OpenBabel::OBMoldenFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/moldenformat.cpp:198:33: @@ -10262,19 +10289,6 @@ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/mpqcformat.so CMakeFiles/mpqcformat.dir/mpqcformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 64%] Built target mpqcformat -make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/msmsformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/msmsformat.dir/build.make src/formats/CMakeFiles/msmsformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dmsmsformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/msmsformat.dir/msmsformat.cpp.o -MF CMakeFiles/msmsformat.dir/msmsformat.cpp.o.d -o CMakeFiles/msmsformat.dir/msmsformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp -[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/moldenformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/moldenformat.so CMakeFiles/moldenformat.dir/moldenformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target moldenformat make -f src/formats/CMakeFiles/opendxformat.dir/build.make src/formats/CMakeFiles/opendxformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/opendxformat.dir/DependInfo.cmake --color= @@ -10283,9 +10297,23 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 64%] Building CXX object src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dopendxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/opendxformat.dir/opendxformat.cpp.o -MF CMakeFiles/opendxformat.dir/opendxformat.cpp.o.d -o CMakeFiles/opendxformat.dir/opendxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/opendxformat.cpp -[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/msiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msiformat.cpp:15: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/msmsformat.cpp:27: @@ -10299,16 +10327,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target msiformat -make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Doutformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -MF CMakeFiles/outformat.dir/outformat.cpp.o.d -o CMakeFiles/outformat.dir/outformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -10326,6 +10344,32 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/moldenformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/moldenformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/moldenformat.so CMakeFiles/moldenformat.dir/moldenformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Built target moldenformat +make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/outformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/outformat.dir/build.make src/formats/CMakeFiles/outformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Building CXX object src/formats/CMakeFiles/outformat.dir/outformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Doutformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/outformat.dir/outformat.cpp.o -MF CMakeFiles/outformat.dir/outformat.cpp.o.d -o CMakeFiles/outformat.dir/outformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/outformat.cpp +[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/msmsformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Built target msmsformat +make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 64%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpcmodelformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -MF CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o.d -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -10343,19 +10387,19 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/msmsformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msmsformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/msmsformat.so CMakeFiles/msmsformat.dir/msmsformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/msiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/msiformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/msiformat.so CMakeFiles/msiformat.dir/msiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target msmsformat -make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/depend +[ 64%] Built target msiformat +make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pcmodelformat.dir/DependInfo.cmake --color= +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pcmodelformat.dir/build.make src/formats/CMakeFiles/pcmodelformat.dir/build +make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpcmodelformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -MF CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o.d -o CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pcmodelformat.cpp +[ 64%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -MF CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o.d -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': @@ -10393,32 +10437,6 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/outformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/opendxformat.so -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 64%] Built target outformat -make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pdbqtformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pdbqtformat.dir/build.make src/formats/CMakeFiles/pdbqtformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Building CXX object src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpdbqtformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -MF CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o.d -o CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 64%] Built target opendxformat -make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -MF CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o.d -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -10436,11 +10454,24 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pcmodelformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 64%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/opendxformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/opendxformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/opendxformat.so CMakeFiles/opendxformat.dir/opendxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target pcmodelformat +[ 64%] Built target opendxformat +make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pointcloudformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pointcloudformat.dir/build.make src/formats/CMakeFiles/pointcloudformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 65%] Building CXX object src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpointcloudformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -MF CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o.d -o CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp +[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/outformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/outformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/outformat.so CMakeFiles/outformat.dir/outformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 65%] Built target outformat make -f src/formats/CMakeFiles/posformat.dir/build.make src/formats/CMakeFiles/posformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/posformat.dir/DependInfo.cmake --color= @@ -10449,6 +10480,19 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/posformat.dir/posformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dposformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/posformat.dir/posformat.cpp.o -MF CMakeFiles/posformat.dir/posformat.cpp.o.d -o CMakeFiles/posformat.dir/posformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/posformat.cpp +[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pcmodelformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pcmodelformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pcmodelformat.so CMakeFiles/pcmodelformat.dir/pcmodelformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 65%] Built target pcmodelformat +make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 65%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpqrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -MF CMakeFiles/pqrformat.dir/pqrformat.cpp.o.d -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pointcloudformat.cpp:30: @@ -10479,6 +10523,23 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:16: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:70: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::vector3&}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 @@ -10525,34 +10586,6 @@ | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ [ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pointcloudformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pointcloudformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target pointcloudformat -make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pqrformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pqrformat.dir/build.make src/formats/CMakeFiles/pqrformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpqrformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pqrformat.dir/pqrformat.cpp.o -MF CMakeFiles/pqrformat.dir/pqrformat.cpp.o.d -o CMakeFiles/pqrformat.dir/pqrformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:16: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp: In function 'void OpenBabel::OutputAtom(OBAtom*, std::ostream&, unsigned int)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:345:52: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 345 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); @@ -10584,11 +10617,9 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ -[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/posformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pointcloudformat.so CMakeFiles/pointcloudformat.dir/pointcloudformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target posformat +[ 65%] Built target pointcloudformat make -f src/formats/CMakeFiles/shelxformat.dir/build.make src/formats/CMakeFiles/shelxformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/shelxformat.dir/DependInfo.cmake --color= @@ -10597,23 +10628,19 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Building CXX object src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dshelxformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/shelxformat.dir/shelxformat.cpp.o -MF CMakeFiles/shelxformat.dir/shelxformat.cpp.o.d -o CMakeFiles/shelxformat.dir/shelxformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:18: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:17: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/posformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/posformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/posformat.so CMakeFiles/posformat.dir/posformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 65%] Built target posformat +make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 65%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmileyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -MF CMakeFiles/smileyformat.dir/smileyformat.cpp.o.d -o CMakeFiles/smileyformat.dir/smileyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp: In member function 'virtual bool OpenBabel::PQRFormat::WriteMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)': /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:511:58: warning: '__builtin___snprintf_chk' output may be truncated before the last format character [-Wformat-truncation=] 511 | snprintf(type_name, sizeof(type_name), " %-3s", tmp); @@ -10645,21 +10672,52 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:18: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/shelxformat.cpp:17: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBMol&}; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBMol&}; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/shelxformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp:15: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'virtual bool OpenBabel::PQRFormat::ReadMolecule(OpenBabel::OBBase*, OpenBabel::OBConversion*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pqrformat.cpp:140:30: @@ -10672,46 +10730,45 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/shelxformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/shelxformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/shelxformat.so CMakeFiles/shelxformat.dir/shelxformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 65%] Built target shelxformat -make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/depend +make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/smileyformat.dir/DependInfo.cmake --color= +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/smileyformat.dir/build.make src/formats/CMakeFiles/smileyformat.dir/build +make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Building CXX object src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dsmileyformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/smileyformat.dir/smileyformat.cpp.o -MF CMakeFiles/smileyformat.dir/smileyformat.cpp.o.d -o CMakeFiles/smileyformat.dir/smileyformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp -[ 65%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pqrformat.so +[ 66%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dstlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -MF CMakeFiles/stlformat.dir/stlformat.cpp.o.d -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp +[ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pqrformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pqrformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pqrformat.so CMakeFiles/pqrformat.dir/pqrformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 66%] Built target pqrformat +make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 66%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -MF CMakeFiles/thermoformat.dir/thermoformat.cpp.o.d -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/smileyformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:28: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 65%] Built target pqrformat -make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/stlformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/stlformat.dir/build.make src/formats/CMakeFiles/stlformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Building CXX object src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dstlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/stlformat.dir/stlformat.cpp.o -MF CMakeFiles/stlformat.dir/stlformat.cpp.o.d -o CMakeFiles/stlformat.dir/stlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp In file included from /usr/include/c++/12/vector:64: In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', inlined from 'bool OpenBabel::Separate_preserve_charges(OBMol&, std::vector&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/pdbqtformat.cpp:800:23, @@ -10726,14 +10783,13 @@ | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:32: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:23: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/stlformat.cpp:28: +In file included from /usr/include/c++/12/string:48, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:21: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -10754,32 +10810,22 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pdbqtformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 [ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/stlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/stlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/stlformat.so CMakeFiles/stlformat.dir/stlformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Built target pdbqtformat -make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/thermoformat.dir/DependInfo.cmake --color= [ 66%] Built target stlformat make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/tinkerformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/thermoformat.dir/build.make src/formats/CMakeFiles/thermoformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/tinkerformat.dir/build.make src/formats/CMakeFiles/tinkerformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Building CXX object src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dthermoformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/thermoformat.dir/thermoformat.cpp.o -MF CMakeFiles/thermoformat.dir/thermoformat.cpp.o.d -o CMakeFiles/thermoformat.dir/thermoformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp [ 66%] Building CXX object src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dtinkerformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -MF CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o.d -o CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/tinkerformat.cpp +[ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pdbqtformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pdbqtformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pdbqtformat.so CMakeFiles/pdbqtformat.dir/pdbqtformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -10797,77 +10843,62 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 66%] Built target pdbqtformat +make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 66%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dunichemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -MF CMakeFiles/unichemformat.dir/unichemformat.cpp.o.d -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp +[ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/smileyformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:23: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/thermoformat.cpp:21: + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/smileyformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/smileyformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/smileyformat.so CMakeFiles/smileyformat.dir/smileyformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Built target smileyformat -make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/unichemformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/unichemformat.dir/build.make src/formats/CMakeFiles/unichemformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Building CXX object src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dunichemformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/unichemformat.dir/unichemformat.cpp.o -MF CMakeFiles/unichemformat.dir/unichemformat.cpp.o.d -o CMakeFiles/unichemformat.dir/unichemformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp [ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/thermoformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/thermoformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/thermoformat.so CMakeFiles/thermoformat.dir/thermoformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 66%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/tinkerformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/tinkerformat.so CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 66%] Built target thermoformat make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/depend +[ 66%] Built target smileyformat +make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/viewmolformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -MF CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o.d -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 66%] Built target tinkerformat -make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/depend +make -f src/formats/CMakeFiles/viewmolformat.dir/build.make src/formats/CMakeFiles/viewmolformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/wlnformat.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f src/formats/CMakeFiles/wlnformat.dir/build.make src/formats/CMakeFiles/wlnformat.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 66%] Building CXX object src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dviewmolformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -MF CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o.d -o CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp [ 67%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/wlnformat.dir/wlnformat.cpp.o -MF CMakeFiles/wlnformat.dir/wlnformat.cpp.o.d -o CMakeFiles/wlnformat.dir/wlnformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wlnformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/unichemformat.cpp:17: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/viewmolformat.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function @@ -10899,11 +10930,12 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 67%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -MF CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o.d -o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wln-nextmove.cpp [ 68%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/unichemformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/unichemformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/unichemformat.so CMakeFiles/unichemformat.dir/unichemformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 68%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/tinkerformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/tinkerformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/tinkerformat.so CMakeFiles/tinkerformat.dir/tinkerformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 68%] Built target unichemformat make -f src/formats/CMakeFiles/xedformat.dir/build.make src/formats/CMakeFiles/xedformat.dir/depend @@ -10914,11 +10946,8 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 68%] Building CXX object src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxedformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xedformat.dir/xedformat.cpp.o -MF CMakeFiles/xedformat.dir/xedformat.cpp.o.d -o CMakeFiles/xedformat.dir/xedformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xedformat.cpp -[ 68%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/viewmolformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 68%] Built target viewmolformat +[ 68%] Built target tinkerformat make -f src/formats/CMakeFiles/xyzformat.dir/build.make src/formats/CMakeFiles/xyzformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xyzformat.dir/DependInfo.cmake --color= @@ -10927,6 +10956,10 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 69%] Building CXX object src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxyzformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xyzformat.dir/xyzformat.cpp.o -MF CMakeFiles/xyzformat.dir/xyzformat.cpp.o.d -o CMakeFiles/xyzformat.dir/xyzformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xyzformat.cpp +[ 69%] Building CXX object src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dwlnformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -MF CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o.d -o CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/wln-nextmove.cpp +[ 69%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/viewmolformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/viewmolformat.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -10944,6 +10977,7 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/viewmolformat.so CMakeFiles/viewmolformat.dir/viewmolformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -10961,11 +10995,8 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 69%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xedformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xedformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 69%] Built target xedformat +[ 69%] Built target viewmolformat make -f src/formats/CMakeFiles/yasaraformat.dir/build.make src/formats/CMakeFiles/yasaraformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/yasaraformat.dir/DependInfo.cmake --color= @@ -10991,11 +11022,11 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 69%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xyzformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 69%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xedformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xedformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/xedformat.so CMakeFiles/xedformat.dir/xedformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 69%] Built target xyzformat +[ 69%] Built target xedformat make -f src/formats/CMakeFiles/rxnformat.dir/build.make src/formats/CMakeFiles/rxnformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rxnformat.dir/DependInfo.cmake --color= @@ -11022,11 +11053,14 @@ | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ 56 | __va_arg_pack ()); | ~~~~~~~~~~~~~~~~~ +[ 70%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xyzformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xyzformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/xyzformat.so CMakeFiles/xyzformat.dir/xyzformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 [ 70%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/yasaraformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/yasaraformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/yasaraformat.so CMakeFiles/yasaraformat.dir/yasaraformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 70%] Built target yasaraformat +[ 70%] Built target xyzformat make -f src/formats/CMakeFiles/chemdrawcdx.dir/build.make src/formats/CMakeFiles/chemdrawcdx.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemdrawcdx.dir/DependInfo.cmake --color= @@ -11035,6 +11069,16 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdrawcdx_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -MF CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o.d -o CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemdrawcdx.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 70%] Built target yasaraformat +make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 70%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemkinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -MF CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o.d -o CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rxnformat.cpp:26: @@ -11046,19 +11090,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 70%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/wlnformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o "CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o" -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 70%] Built target wlnformat -make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/chemkinformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/chemkinformat.dir/build.make src/formats/CMakeFiles/chemkinformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 70%] Building CXX object src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemkinformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -MF CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o.d -o CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -11076,9 +11107,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 70%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/rxnformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/chemkinformat.cpp:31: @@ -11090,6 +11118,9 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 70%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/rxnformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rxnformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/rxnformat.so CMakeFiles/rxnformat.dir/rxnformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 70%] Built target rxnformat make -f src/formats/CMakeFiles/rinchiformat.dir/build.make src/formats/CMakeFiles/rinchiformat.dir/depend @@ -11100,6 +11131,19 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 70%] Building CXX object src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drinchiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -MF CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o.d -o CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp +[ 70%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/wlnformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/wlnformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/wlnformat.so CMakeFiles/wlnformat.dir/wlnformat.cpp.o "CMakeFiles/wlnformat.dir/wln-nextmove.cpp.o" -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 70%] Built target wlnformat +make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 70%] Building CXX object src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drsmiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -MF CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o.d -o CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rinchiformat.cpp:23: @@ -11111,19 +11155,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 71%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/rinchiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rinchiformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/rinchiformat.so CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 71%] Built target rinchiformat -make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/rsmiformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/rsmiformat.dir/build.make src/formats/CMakeFiles/rsmiformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 71%] Building CXX object src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Drsmiformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -MF CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o.d -o CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/rsmiformat.cpp:23: @@ -11135,11 +11166,11 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 71%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemdrawcdx.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 71%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/rinchiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rinchiformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/rinchiformat.so CMakeFiles/rinchiformat.dir/rinchiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 71%] Built target chemdrawcdx +[ 71%] Built target rinchiformat make -f src/formats/CMakeFiles/png2format.dir/build.make src/formats/CMakeFiles/png2format.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/png2format.dir/DependInfo.cmake --color= @@ -11148,6 +11179,19 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 72%] Building CXX object src/formats/CMakeFiles/png2format.dir/png2format.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/png2format.dir/png2format.cpp.o -MF CMakeFiles/png2format.dir/png2format.cpp.o.d -o CMakeFiles/png2format.dir/png2format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/png2format.cpp +[ 72%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/rsmiformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rsmiformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/rsmiformat.so CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 72%] Built target rsmiformat +make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 73%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -11165,19 +11209,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 72%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/rsmiformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/rsmiformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/rsmiformat.so CMakeFiles/rsmiformat.dir/rsmiformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 72%] Built target rsmiformat -make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cdxmlformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cdxmlformat.dir/build.make src/formats/CMakeFiles/cdxmlformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 73%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cdxmlformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, @@ -11195,11 +11226,11 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 73%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemkinformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemkinformat.so CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 73%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemdrawcdx.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdrawcdx.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemdrawcdx.so CMakeFiles/chemdrawcdx.dir/chemdrawcdx.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 73%] Built target chemkinformat +[ 73%] Built target chemdrawcdx make -f src/formats/CMakeFiles/cmlformat.dir/build.make src/formats/CMakeFiles/cmlformat.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlformat.dir/DependInfo.cmake --color= @@ -11208,8 +11239,6 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 73%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -MF CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlformat.cpp -[ 73%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -MF CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o.d -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/cairopainter.cpp In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:30: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': @@ -11245,13 +11274,32 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 73%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/png2format.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 [ 73%] Building CXX object src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcdxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp +[ 73%] Building CXX object src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpng2format_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -MF CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o.d -o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/depict/cairopainter.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 73%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemkinformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemkinformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemkinformat.so CMakeFiles/chemkinformat.dir/chemkinformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 73%] Built target png2format +[ 73%] Built target chemkinformat make -f src/formats/CMakeFiles/pubchem.dir/build.make src/formats/CMakeFiles/pubchem.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchem.dir/DependInfo.cmake --color= @@ -11260,10 +11308,38 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 73%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -MF CMakeFiles/pubchem.dir/xml/pubchem.cpp.o.d -o CMakeFiles/pubchem.dir/xml/pubchem.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp +[ 73%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/png2format.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/png2format.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/png2format.so CMakeFiles/png2format.dir/png2format.cpp.o CMakeFiles/png2format.dir/__/depict/cairopainter.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +In file included from /usr/include/c++/12/vector:70, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:27: +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 73%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cdxmlformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cdxmlformat.so CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 73%] Built target png2format +make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 74%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp:17: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -11277,10 +11353,19 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 74%] Built target cdxmlformat +make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 75%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/pubchem.cpp:17: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -11310,42 +11395,28 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -[ 73%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -MF CMakeFiles/pubchem.dir/xml/xml.cpp.o.d -o CMakeFiles/pubchem.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -[ 73%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cdxmlformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cdxmlformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cdxmlformat.so CMakeFiles/cdxmlformat.dir/xml/cdxmlformat.cpp.o CMakeFiles/cdxmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 73%] Built target cdxmlformat -make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/xmlformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/xmlformat.dir/build.make src/formats/CMakeFiles/xmlformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 74%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:21: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:24: +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:15: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 75%] Building CXX object src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchem_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pubchem.dir/xml/xml.cpp.o -MF CMakeFiles/pubchem.dir/xml/xml.cpp.o.d -o CMakeFiles/pubchem.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp +[ 75%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xmlformat.cpp:15: + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp:15: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -11359,32 +11430,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 74%] Building CXX object src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dxmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/xmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/xmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -[ 75%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pubchem.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchem.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pubchem.so CMakeFiles/pubchem.dir/xml/pubchem.cpp.o CMakeFiles/pubchem.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 75%] Built target pubchem -make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/cmlreactformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/cmlreactformat.dir/build.make src/formats/CMakeFiles/cmlreactformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 76%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp -In file included from /usr/include/c++/12/vector:70, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:27: -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {double}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, @@ -11402,23 +11447,12 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/cmlreactformat.cpp:15: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 76%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xmlformat.so +[ 75%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/xmlformat.so cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/xmlformat.dir/link.txt --verbose=1 /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/xmlformat.so CMakeFiles/xmlformat.dir/xml/xmlformat.cpp.o CMakeFiles/xmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 76%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/pubchem.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/pubchem.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/pubchem.so CMakeFiles/pubchem.dir/xml/pubchem.cpp.o CMakeFiles/pubchem.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 76%] Built target xmlformat make -f src/formats/CMakeFiles/chemdoodlejsonformat.dir/build.make src/formats/CMakeFiles/chemdoodlejsonformat.dir/depend @@ -11429,6 +11463,16 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 77%] Building CXX object src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dchemdoodlejsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -MF CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o.d -o CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/chemdoodlejsonformat.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 77%] Built target pubchem +make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 77%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -MF CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o.d -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, @@ -11442,10 +11486,21 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:21: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/stl_tree.h:65, + from /usr/include/c++/12/map:60, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:17: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ [ 77%] Building CXX object src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp -[ 77%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, @@ -11463,6 +11518,8 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 77%] Building CXX object src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dcmlreactformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -MF CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o.d -o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/xml/xml.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/xml.h:21, @@ -11485,19 +11542,6 @@ /usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cmlformat.so CMakeFiles/cmlformat.dir/xml/cmlformat.cpp.o CMakeFiles/cmlformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 77%] Built target cmlformat -make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats/CMakeFiles/pubchemjsonformat.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/formats/CMakeFiles/pubchemjsonformat.dir/build.make src/formats/CMakeFiles/pubchemjsonformat.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 77%] Building CXX object src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/c++ -DBUILD_LINK_AS_DLL -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dpubchemjsonformat_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/cairo -I/usr/include/libxml2 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT src/formats/CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -MF CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o.d -o CMakeFiles/pubchemjsonformat.dir/json/pubchemjsonformat.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp -[ 77%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cmlreactformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cmlreactformat.so CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 77%] Built target cmlreactformat make -f tools/CMakeFiles/obabel.dir/build.make tools/CMakeFiles/obabel.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obabel.dir/DependInfo.cmake --color= @@ -11520,19 +11564,6 @@ | ^~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obmolecformat.h:36, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:21: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/stl_tree.h:65, - from /usr/include/c++/12/map:60, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/json/pubchemjsonformat.cpp:17: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obabel.cpp:43: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function @@ -11547,32 +11578,19 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 77%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemdoodlejsonformat.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 77%] Linking CXX executable ../bin/obabel -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obabel.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obabel.dir/obabel.cpp.o -o ../bin/obabel ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 77%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/cmlreactformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/cmlreactformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/cmlreactformat.so CMakeFiles/cmlreactformat.dir/xml/cmlreactformat.cpp.o CMakeFiles/cmlreactformat.dir/xml/xml.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm -lxml2 ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 77%] Built target chemdoodlejsonformat +[ 77%] Built target cmlreactformat make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obconformer.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obconformer.dir/build.make tools/CMakeFiles/obconformer.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 77%] Built target obabel -make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake --color= [ 78%] Building CXX object tools/CMakeFiles/obconformer.dir/obconformer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obconformer.dir/obconformer.cpp.o -MF CMakeFiles/obconformer.dir/obconformer.cpp.o.d -o CMakeFiles/obconformer.dir/obconformer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 78%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -MF CMakeFiles/obenergy.dir/obenergy.cpp.o.d -o CMakeFiles/obenergy.dir/obenergy.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/forcefield.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obconformer.cpp:25: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -11584,6 +11602,21 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 78%] Linking CXX executable ../bin/obabel +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obabel.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obabel.dir/obabel.cpp.o -o ../bin/obabel ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 78%] Built target obabel +make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obenergy.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obenergy.dir/build.make tools/CMakeFiles/obenergy.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 78%] Building CXX object tools/CMakeFiles/obenergy.dir/obenergy.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obenergy.dir/obenergy.cpp.o -MF CMakeFiles/obenergy.dir/obenergy.cpp.o.d -o CMakeFiles/obenergy.dir/obenergy.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp +[ 78%] Linking CXX executable ../bin/obconformer +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obconformer.dir/link.txt --verbose=1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obenergy.cpp:28: @@ -11597,24 +11630,25 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 79%] Linking CXX executable ../bin/obenergy -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obenergy.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obenergy.dir/obenergy.cpp.o -o ../bin/obenergy ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obconformer.dir/obconformer.cpp.o -o ../bin/obconformer ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 79%] Built target obenergy +[ 78%] Built target obconformer make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfit.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obfit.dir/build.make tools/CMakeFiles/obfit.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 79%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.cpp.o +[ 78%] Building CXX object tools/CMakeFiles/obfit.dir/obfit.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obfit.dir/obfit.cpp.o -MF CMakeFiles/obfit.dir/obfit.cpp.o.d -o CMakeFiles/obfit.dir/obfit.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp -[ 79%] Linking CXX executable ../bin/obconformer -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obconformer.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obconformer.dir/obconformer.cpp.o -o ../bin/obconformer ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 78%] Linking CXX shared module ../../lib/arm-linux-gnueabihf/chemdoodlejsonformat.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/formats && /usr/bin/cmake -E cmake_link_script CMakeFiles/chemdoodlejsonformat.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../../lib/arm-linux-gnueabihf/chemdoodlejsonformat.so CMakeFiles/chemdoodlejsonformat.dir/json/chemdoodlejsonformat.cpp.o -lmaeparser -lcoordgen -lm -ldl -lz -lcairo -linchi -lm ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 79%] Linking CXX executable ../bin/obenergy +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obenergy.dir/link.txt --verbose=1 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 79%] Built target obconformer +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obenergy.dir/obenergy.cpp.o -o ../bin/obenergy ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 79%] Built target chemdoodlejsonformat make -f tools/CMakeFiles/obfitall.dir/build.make tools/CMakeFiles/obfitall.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obfitall.dir/DependInfo.cmake --color= @@ -11623,6 +11657,16 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 79%] Building CXX object tools/CMakeFiles/obfitall.dir/obfitall.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obfitall.dir/obfitall.cpp.o -MF CMakeFiles/obfitall.dir/obfitall.cpp.o.d -o CMakeFiles/obfitall.dir/obfitall.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfitall.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 79%] Built target obenergy +make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 80%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obgen.dir/obgen.cpp.o -MF CMakeFiles/obgen.dir/obgen.cpp.o.d -o CMakeFiles/obgen.dir/obgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obfit.cpp:37: @@ -11649,32 +11693,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 79%] Linking CXX executable ../bin/obfit -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfit.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obfit.dir/obfit.cpp.o -o ../bin/obfit ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 79%] Built target obfit -make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/depend -[ 79%] Linking CXX executable ../bin/obfitall -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgen.dir/DependInfo.cmake --color= -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfitall.dir/link.txt --verbose=1 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obgen.dir/build.make tools/CMakeFiles/obgen.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obfitall.dir/obfitall.cpp.o -o ../bin/obfitall ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 80%] Building CXX object tools/CMakeFiles/obgen.dir/obgen.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obgen.dir/obgen.cpp.o -MF CMakeFiles/obgen.dir/obgen.cpp.o.d -o CMakeFiles/obgen.dir/obgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 80%] Built target obfitall -make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 80%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obminimize.dir/obminimize.cpp.o -MF CMakeFiles/obminimize.dir/obminimize.cpp.o.d -o CMakeFiles/obminimize.dir/obminimize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgen.cpp:32: @@ -11688,37 +11706,37 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:28: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:26: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 80%] Linking CXX executable ../bin/obminimize -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obminimize.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obminimize.dir/obminimize.cpp.o -o ../bin/obminimize ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 [ 80%] Linking CXX executable ../bin/obgen cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgen.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgen.dir/obgen.cpp.o -o ../bin/obgen ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 80%] Linking CXX executable ../bin/obfitall +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfitall.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obfitall.dir/obfitall.cpp.o -o ../bin/obfitall ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 80%] Built target obgen +make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obminimize.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 80%] Built target obminimize +make -f tools/CMakeFiles/obminimize.dir/build.make tools/CMakeFiles/obminimize.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 80%] Building CXX object tools/CMakeFiles/obminimize.dir/obminimize.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obminimize.dir/obminimize.cpp.o -MF CMakeFiles/obminimize.dir/obminimize.cpp.o.d -o CMakeFiles/obminimize.dir/obminimize.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 80%] Built target obfitall make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obmm.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obmm.dir/build.make tools/CMakeFiles/obmm.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 81%] Building CXX object tools/CMakeFiles/obmm.dir/obmm.cpp.o -[ 81%] Built target obgen cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obmm.dir/obmm.cpp.o -MF CMakeFiles/obmm.dir/obmm.cpp.o.d -o CMakeFiles/obmm.dir/obmm.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp +[ 81%] Linking CXX executable ../bin/obfit +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obfit.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obfit.dir/obfit.cpp.o -o ../bin/obfit ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 81%] Built target obfit make -f tools/CMakeFiles/obprobe.dir/build.make tools/CMakeFiles/obprobe.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obprobe.dir/DependInfo.cmake --color= @@ -11729,27 +11747,27 @@ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obprobe.dir/obprobe.cpp.o -MF CMakeFiles/obprobe.dir/obprobe.cpp.o.d -o CMakeFiles/obprobe.dir/obprobe.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:58: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:28: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:54: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obminimize.cpp:26: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:32: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:58: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:28: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obmm.cpp:54: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ @@ -11766,11 +11784,24 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 81%] Building CXX object tools/CMakeFiles/obprop.dir/obprop.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obprop.dir/obprop.cpp.o -MF CMakeFiles/obprop.dir/obprop.cpp.o.d -o CMakeFiles/obprop.dir/obprop.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp -[ 81%] Linking CXX executable ../bin/obprobe -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obprobe.dir/obprobe.cpp.o -o ../bin/obprobe ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:32: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprobe.cpp:28: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 81%] Linking CXX executable ../bin/obminimize +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obminimize.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obminimize.dir/obminimize.cpp.o -o ../bin/obminimize ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 81%] Built target obprobe +[ 81%] Built target obminimize make -f tools/CMakeFiles/obrotamer.dir/build.make tools/CMakeFiles/obrotamer.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotamer.dir/DependInfo.cmake --color= @@ -11779,9 +11810,6 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 81%] Building CXX object tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obrotamer.dir/obrotamer.cpp.o -MF CMakeFiles/obrotamer.dir/obrotamer.cpp.o.d -o CMakeFiles/obrotamer.dir/obrotamer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp -[ 81%] Linking CXX executable ../bin/obmm -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obmm.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obmm.dir/obmm.cpp.o -o ../bin/obmm ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/descriptor.h:27, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obprop.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] @@ -11794,16 +11822,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 81%] Built target obmm -make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 82%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obrotate.dir/obrotate.cpp.o -MF CMakeFiles/obrotate.dir/obrotate.cpp.o.d -o CMakeFiles/obrotate.dir/obrotate.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotamer.cpp:26: @@ -11817,63 +11835,63 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:43: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:38: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 83%] Linking CXX executable ../bin/obprop -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprop.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obprop.dir/obprop.cpp.o -o ../bin/obprop ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 81%] Linking CXX executable ../bin/obprobe +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprobe.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obprobe.dir/obprobe.cpp.o -o ../bin/obprobe ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 83%] Built target obprop +[ 81%] Built target obprobe +make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrotate.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obrotate.dir/build.make tools/CMakeFiles/obrotate.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 82%] Building CXX object tools/CMakeFiles/obrotate.dir/obrotate.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obrotate.dir/obrotate.cpp.o -MF CMakeFiles/obrotate.dir/obrotate.cpp.o.d -o CMakeFiles/obrotate.dir/obrotate.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp +[ 82%] Linking CXX executable ../bin/obmm +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obmm.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obmm.dir/obmm.cpp.o -o ../bin/obmm ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 82%] Built target obmm make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obsym.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obsym.dir/build.make tools/CMakeFiles/obsym.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 83%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o +[ 82%] Building CXX object tools/CMakeFiles/obsym.dir/obsym.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obsym.dir/obsym.cpp.o -MF CMakeFiles/obsym.dir/obsym.cpp.o.d -o CMakeFiles/obsym.dir/obsym.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:29: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:28: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -[ 83%] Linking CXX executable ../bin/obrotamer +[ 82%] Linking CXX executable ../bin/obrotamer cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotamer.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrotamer.dir/obrotamer.cpp.o -o ../bin/obrotamer ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 83%] Linking CXX executable ../bin/obrotate -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotate.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 83%] Built target obrotamer +[ 82%] Built target obrotamer make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obtautomer.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' make -f tools/CMakeFiles/obtautomer.dir/build.make tools/CMakeFiles/obtautomer.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 83%] Linking CXX executable ../bin/obprop +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obprop.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obprop.dir/obprop.cpp.o -o ../bin/obprop ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 [ 83%] Building CXX object tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obtautomer.dir/obtautomer.cpp.o -MF CMakeFiles/obtautomer.dir/obtautomer.cpp.o.d -o CMakeFiles/obtautomer.dir/obtautomer.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:43: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrotate.cpp:38: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 83%] Built target obrotate +[ 83%] Built target obprop make -f tools/CMakeFiles/obthermo.dir/build.make tools/CMakeFiles/obthermo.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obthermo.dir/DependInfo.cmake --color= @@ -11882,58 +11900,58 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 83%] Building CXX object tools/CMakeFiles/obthermo.dir/obthermo.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obthermo.dir/obthermo.cpp.o -MF CMakeFiles/obthermo.dir/obthermo.cpp.o.d -o CMakeFiles/obthermo.dir/obthermo.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp -[ 84%] Linking CXX executable ../bin/obsym -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obsym.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obsym.dir/obsym.cpp.o -o ../bin/obsym ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obsym -make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obdistgen.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -MF CMakeFiles/obdistgen.dir/obdistgen.cpp.o.d -o CMakeFiles/obdistgen.dir/obdistgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:29: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obsym.cpp:28: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:27: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:25: + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obtautomer.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 84%] Linking CXX executable ../bin/obsym +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obsym.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obsym.dir/obsym.cpp.o -o ../bin/obsym ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:29: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:27: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/bits/refwrap.h:39, from /usr/include/c++/12/vector:66, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, - from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:27: + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obthermo.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 84%] Built target obsym +make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obdistgen.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obdistgen.dir/build.make tools/CMakeFiles/obdistgen.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 84%] Building CXX object tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obdistgen.dir/obdistgen.cpp.o -MF CMakeFiles/obdistgen.dir/obdistgen.cpp.o.d -o CMakeFiles/obdistgen.dir/obdistgen.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp [ 84%] Linking CXX executable ../bin/obtautomer cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obtautomer.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obtautomer.dir/obtautomer.cpp.o -o ../bin/obtautomer ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 @@ -11942,12 +11960,15 @@ make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obgrep.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build +[ 84%] Linking CXX executable ../bin/obrotate +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrotate.dir/link.txt --verbose=1 [ 84%] Linking CXX executable ../bin/obthermo cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obthermo.dir/link.txt --verbose=1 -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obthermo.dir/obthermo.cpp.o -o ../bin/obthermo ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obgrep.dir/build.make tools/CMakeFiles/obgrep.dir/build +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrotate.dir/obrotate.cpp.o -o ../bin/obrotate ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Building CXX object tools/CMakeFiles/obgrep.dir/obgrep.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obgrep.dir/obgrep.cpp.o -MF CMakeFiles/obgrep.dir/obgrep.cpp.o.d -o CMakeFiles/obgrep.dir/obgrep.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' @@ -11960,6 +11981,29 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Building CXX object tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -MF CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o.d -o CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obspectrophore.cpp +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 84%] Built target obrotate +make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 84%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obrms.dir/obrms.cpp.o -MF CMakeFiles/obrms.dir/obrms.cpp.o.d -o CMakeFiles/obrms.dir/obrms.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:29: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/base.h:25, + from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obdistgen.cpp:27: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obgrep.cpp:28: @@ -11989,32 +12033,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 84%] Linking CXX executable ../bin/obgrep -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgrep.dir/obgrep.cpp.o -o ../bin/obgrep ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -[ 84%] Linking CXX executable ../bin/obdistgen -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obgrep -make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools/CMakeFiles/obrms.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f tools/CMakeFiles/obrms.dir/build.make tools/CMakeFiles/obrms.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object tools/CMakeFiles/obrms.dir/obrms.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT tools/CMakeFiles/obrms.dir/obrms.cpp.o -MF CMakeFiles/obrms.dir/obrms.cpp.o.d -o CMakeFiles/obrms.dir/obrms.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obdistgen -make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -MF CMakeFiles/obgui.dir/OBGUI.cpp.o.d -o CMakeFiles/obgui.dir/OBGUI.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/tools/obrms.cpp:33: @@ -12028,31 +12046,44 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 84%] Linking CXX executable ../bin/obspectrophore -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +[ 84%] Linking CXX executable ../bin/obgrep +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obgrep.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgrep.dir/obgrep.cpp.o -o ../bin/obgrep ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Built target obspectrophore -make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend +[ 84%] Built target obgrep +make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/depend make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake --color= +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI/CMakeFiles/obgui.dir/DependInfo.cmake --color= make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build +make -f src/GUI/CMakeFiles/obgui.dir/build.make src/GUI/CMakeFiles/obgui.dir/build make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 84%] Building CXX object test/CMakeFiles/test_runner.dir/test_runner.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/test_runner.cpp.o -MF CMakeFiles/test_runner.dir/test_runner.cpp.o.d -o CMakeFiles/test_runner.dir/test_runner.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/test_runner.cpp +[ 84%] Building CXX object src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT src/GUI/CMakeFiles/obgui.dir/OBGUI.cpp.o -MF CMakeFiles/obgui.dir/OBGUI.cpp.o.d -o CMakeFiles/obgui.dir/OBGUI.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp +[ 84%] Linking CXX executable ../bin/obdistgen +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obdistgen.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obdistgen.dir/obdistgen.cpp.o -o ../bin/obdistgen ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /usr/include/c++/12/vector:70: /usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBMol&}; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': /usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 439 | vector<_Tp, _Alloc>:: | ^~~~~~~~~~~~~~~~~~~ -[ 84%] Building CXX object test/CMakeFiles/test_runner.dir/aligntest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/aligntest.cpp.o -MF CMakeFiles/test_runner.dir/aligntest.cpp.o.d -o CMakeFiles/test_runner.dir/aligntest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp In file included from /usr/include/c++/12/vector:64: /usr/include/c++/12/bits/stl_vector.h: In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 84%] Built target obdistgen +make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/test_runner.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f test/CMakeFiles/test_runner.dir/build.make test/CMakeFiles/test_runner.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 84%] Building CXX object test/CMakeFiles/test_runner.dir/test_runner.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/test_runner.cpp.o -MF CMakeFiles/test_runner.dir/test_runner.cpp.o.d -o CMakeFiles/test_runner.dir/test_runner.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/test_runner.cpp +[ 84%] Building CXX object test/CMakeFiles/test_runner.dir/aligntest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/aligntest.cpp.o -MF CMakeFiles/test_runner.dir/aligntest.cpp.o.d -o CMakeFiles/test_runner.dir/aligntest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp [ 84%] Linking CXX executable ../bin/obrms cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obrms.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obrms.dir/obrms.cpp.o -o ../bin/obrms ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 @@ -12066,6 +12097,19 @@ make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 84%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -MF CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp +[ 84%] Linking CXX executable ../bin/obspectrophore +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/tools && /usr/bin/cmake -E cmake_link_script CMakeFiles/obspectrophore.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obspectrophore.dir/obspectrophore.cpp.o -o ../bin/obspectrophore ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 84%] Built target obspectrophore +make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 84%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -MF CMakeFiles/roundtrip.dir/roundtrip.cpp.o.d -o CMakeFiles/roundtrip.dir/roundtrip.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -12083,23 +12127,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:23: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/wx-3.2/wx/stringimpl.h:66, - from /usr/include/wx-3.2/wx/unichar.h:15, - from /usr/include/wx-3.2/wx/strvararg.h:19, - from /usr/include/wx-3.2/wx/string.h:37, - from /usr/include/wx-3.2/wx/memory.h:15, - from /usr/include/wx-3.2/wx/object.h:19, - from /usr/include/wx-3.2/wx/tokenzr.h:14, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, - from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:20: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/inchiwrite.cpp:30: @@ -12116,8 +12143,64 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:29: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:26: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ [ 85%] Building CXX object test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -MF CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o.d -o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/formats/getinchi.cpp +[ 85%] Linking CXX executable ../bin/roundtrip +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.dir/link.txt --verbose=1 +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:23: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/wx-3.2/wx/stringimpl.h:66, + from /usr/include/wx-3.2/wx/unichar.h:15, + from /usr/include/wx-3.2/wx/strvararg.h:19, + from /usr/include/wx-3.2/wx/string.h:37, + from /usr/include/wx-3.2/wx/memory.h:15, + from /usr/include/wx-3.2/wx/object.h:19, + from /usr/include/wx-3.2/wx/tokenzr.h:14, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/./stdwx.h:24, + from /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/OBGUI.cpp:20: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 85%] Built target roundtrip +make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 85%] Building CXX object scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_python_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.11 -I/usr/lib/arm-linux-gnueabihf/perl/5.36/CORE -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -MF CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o.d -o CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp +[ 85%] Linking CXX executable ../bin/test_inchiwrite +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_inchiwrite.dir/link.txt --verbose=1 +/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -o ../bin/test_inchiwrite ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 85%] Built target test_inchiwrite +make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake --color= +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build +make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[ 85%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_perl_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.11 -I/usr/lib/arm-linux-gnueabihf/perl/5.36/CORE -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -MF CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o.d -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:7: @@ -12141,9 +12224,6 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -[ 85%] Linking CXX executable ../bin/test_inchiwrite -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_inchiwrite.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/test_inchiwrite.dir/inchiwrite.cpp.o CMakeFiles/test_inchiwrite.dir/__/src/formats/getinchi.cpp.o -o ../bin/test_inchiwrite ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In member function 'void std::vector<_Tp, _Alloc>::emplace_back(_Args&& ...) [with _Args = {OpenBabel::vector3}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', inlined from 'void std::vector<_Tp, _Alloc>::push_back(value_type&&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1294:21, inlined from 'void test_simpleAlign()' at /build/reproducible-path/openbabel-3.1.1+dfsg/test/aligntest.cpp:79:22: @@ -12156,79 +12236,36 @@ /usr/include/c++/12/bits/vector.tcc:123:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 123 | _M_realloc_insert(end(), std::forward<_Args>(__args)...); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 85%] Built target test_inchiwrite -make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/CMakeFiles/roundtrip.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f test/CMakeFiles/roundtrip.dir/build.make test/CMakeFiles/roundtrip.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 85%] Building CXX object test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/roundtrip.dir/roundtrip.cpp.o -MF CMakeFiles/roundtrip.dir/roundtrip.cpp.o.d -o CMakeFiles/roundtrip.dir/roundtrip.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:29: + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3416: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/roundtrip.cpp:26: +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/stdexcept:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3317: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ [ 85%] Building CXX object test/CMakeFiles/test_runner.dir/aliastest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/aliastest.cpp.o -MF CMakeFiles/test_runner.dir/aliastest.cpp.o.d -o CMakeFiles/test_runner.dir/aliastest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp -[ 85%] Linking CXX executable ../bin/roundtrip -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/roundtrip.dir/link.txt --verbose=1 -/usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/roundtrip.dir/roundtrip.cpp.o -o ../bin/roundtrip ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 85%] Built target roundtrip -make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_python.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f scripts/CMakeFiles/bindings_python.dir/build.make scripts/CMakeFiles/bindings_python.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 85%] Building CXX object scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_python_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.11 -I/usr/lib/arm-linux-gnueabihf/perl/5.36/CORE -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT scripts/CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -MF CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o.d -o CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp:14: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3416: + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1775: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/string:48, from /usr/include/c++/12/stdexcept:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3317: + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1734: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/automorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/automorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aliastest.cpp:14: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -12242,8 +12279,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/buildertest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/buildertest.cpp.o -MF CMakeFiles/test_runner.dir/buildertest.cpp.o.d -o CMakeFiles/test_runner.dir/buildertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'PyObject* _wrap_new_dummy(PyObject*, PyObject*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:21928:8: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 21928 | std::binary_function< char const *,char const *,bool > *result = 0 ; @@ -12282,10 +12317,50 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/automorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/automorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/automorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_new_Dummy(PerlInterpreter*, CV*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11000:45: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11000 | XS(_wrap_new_Dummy) { { int argvi = 0; std::binary_function< char const *,char const *,bool > *result = 0 ; dXSARGS; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:20: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); + | ^~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:81: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); + | ^~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_delete_Dummy(PerlInterpreter*, CV*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:10: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:74: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11012:36: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +11012 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; + | ^~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp:1: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/automorphismtest.cpp:1: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ @@ -12299,8 +12374,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 87%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -MF CMakeFiles/obgui.dir/stdwx.cpp.o.d -o CMakeFiles/obgui.dir/stdwx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/stdwx.cpp /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:46983:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 46983 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); @@ -12308,6 +12381,27 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 86%] Building CXX object test/CMakeFiles/test_runner.dir/buildertest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/buildertest.cpp.o -MF CMakeFiles/test_runner.dir/buildertest.cpp.o.d -o CMakeFiles/test_runner.dir/buildertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/buildertest.cpp:1: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ +[ 87%] Building CXX object src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/src/GUI && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/. -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT src/GUI/CMakeFiles/obgui.dir/stdwx.cpp.o -MF CMakeFiles/obgui.dir/stdwx.cpp.o.d -o CMakeFiles/obgui.dir/stdwx.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/src/GUI/stdwx.cpp [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonconsistenttest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, @@ -12327,6 +12421,13 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:41097:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] +41097 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); + | ^~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ [ 87%] Building CXX object test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -MF CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o.d -o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/canonfragmenttest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, @@ -12430,14 +12531,6 @@ /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/obgui.dir/OBGUI.cpp.o CMakeFiles/obgui.dir/stdwx.cpp.o CMakeFiles/obgui.dir/optswx.cpp.o -o ../../bin/obgui ../../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 -L/usr/lib/arm-linux-gnueabihf -pthread -lwx_baseu-3.2 -lwx_gtk3u_core-3.2 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' [ 88%] Built target obgui -make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/depend -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/openbabel-3.1.1+dfsg /build/reproducible-path/openbabel-3.1.1+dfsg/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts/CMakeFiles/bindings_perl.dir/DependInfo.cmake --color= -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -make -f scripts/CMakeFiles/bindings_perl.dir/build.make scripts/CMakeFiles/bindings_perl.dir/build -make[4]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 88%] Building CXX object scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/c++ -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -Dbindings_perl_EXPORTS -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/usr/include/python3.11 -I/usr/lib/arm-linux-gnueabihf/perl/5.36/CORE -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIC -std=gnu++11 -MD -MT scripts/CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -MF CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o.d -o CMakeFiles/bindings_perl.dir/perl/openbabel-perl.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/cistranstest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/cistranstest.cpp.o -MF CMakeFiles/test_runner.dir/cistranstest.cpp.o.d -o CMakeFiles/test_runner.dir/cistranstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cistranstest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, @@ -12457,18 +12550,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1775: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/stdexcept:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:1734: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/conversiontest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/conversiontest.cpp.o -MF CMakeFiles/test_runner.dir/conversiontest.cpp.o.d -o CMakeFiles/test_runner.dir/conversiontest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/conversiontest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, @@ -12488,46 +12569,26 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_new_Dummy(PerlInterpreter*, CV*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11000:45: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11000 | XS(_wrap_new_Dummy) { { int argvi = 0; std::binary_function< char const *,char const *,bool > *result = 0 ; dXSARGS; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:20: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11002:81: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11002 | result = (std::binary_function< char const *,char const *,bool > *)new std::binary_function< char const *,char const *,bool >(); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void _wrap_delete_Dummy(PerlInterpreter*, CV*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:10: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11006:74: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11006 | std::binary_function< char const *,char const *,bool > *arg1 = (std::binary_function< char const *,char const *,bool > *) 0 ; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:11012:36: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -11012 | arg1 = reinterpret_cast< std::binary_function< char const *,char const *,bool > * >(argp1); delete arg1; - | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:63, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:28, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:27, + from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3397: +/usr/include/c++/12/bits/stl_uninitialized.h: In function '_ForwardIterator std::__do_uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = move_iterator; _ForwardIterator = OpenBabel::OBMol*]': +/usr/include/c++/12/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type 'std::move_iterator' changed in GCC 7.1 + 113 | __do_uninit_copy(_InputIterator __first, _InputIterator __last, + | ^~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type 'std::move_iterator' changed in GCC 7.1 [ 88%] Building CXX object test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/graphsymtest.cpp.o -MF CMakeFiles/test_runner.dir/graphsymtest.cpp.o.d -o CMakeFiles/test_runner.dir/graphsymtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/graphsymtest.cpp +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/gziptest.cpp.o -MF CMakeFiles/test_runner.dir/gziptest.cpp.o.d -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp +In file included from /usr/include/c++/12/vector:70: +/usr/include/c++/12/bits/vector.tcc: In function 'void std::vector<_Tp, _Alloc>::_M_range_insert(iterator, _ForwardIterator, _ForwardIterator, std::forward_iterator_tag) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 739 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -12545,15 +12606,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/gziptest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/gziptest.cpp.o -MF CMakeFiles/test_runner.dir/gziptest.cpp.o.d -o CMakeFiles/test_runner.dir/gziptest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp: In function 'void* _p_OpenBabel__CharPtrLessTo_p_std__binary_functionT_char_const_p_char_const_p_bool_t(void*, int*)': -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/perl/openbabel-perl.cpp:41097:27: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] -41097 | return (void *)((std::binary_function< char const *,char const *,bool > *) ((OpenBabel::CharPtrLess *) x)); - | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/gziptest.cpp:26: @@ -12567,24 +12619,12 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:63, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:28, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:27, - from /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:3397: -/usr/include/c++/12/bits/stl_uninitialized.h: In function '_ForwardIterator std::__do_uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = move_iterator; _ForwardIterator = OpenBabel::OBMol*]': -/usr/include/c++/12/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type 'std::move_iterator' changed in GCC 7.1 - 113 | __do_uninit_copy(_InputIterator __first, _InputIterator __last, - | ^~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type 'std::move_iterator' changed in GCC 7.1 [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/addhtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/addhtest.cpp.o -MF CMakeFiles/test_runner.dir/addhtest.cpp.o.d -o CMakeFiles/test_runner.dir/addhtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp -In file included from /usr/include/c++/12/vector:70: -/usr/include/c++/12/bits/vector.tcc: In function 'void std::vector<_Tp, _Alloc>::_M_range_insert(iterator, _ForwardIterator, _ForwardIterator, std::forward_iterator_tag) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 739 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +/usr/include/c++/12/bits/vector.tcc: In function 'void std::vector<_Tp, _Alloc>::_M_range_insert(iterator, _ForwardIterator, _ForwardIterator, std::forward_iterator_tag) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/addhtest.cpp:26: @@ -12600,6 +12640,8 @@ | ^~~~~~~~~~~~~~~ [ 89%] Building CXX object test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/implicitHtest.cpp.o -MF CMakeFiles/test_runner.dir/implicitHtest.cpp.o.d -o CMakeFiles/test_runner.dir/implicitHtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/implicitHtest.cpp +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -MF CMakeFiles/test_runner.dir/lssrtest.cpp.o.d -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -12617,12 +12659,8 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In function 'void std::vector<_Tp, _Alloc>::_M_range_insert(iterator, _ForwardIterator, _ForwardIterator, std::forward_iterator_tag) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/lssrtest.cpp.o -MF CMakeFiles/test_runner.dir/lssrtest.cpp.o.d -o CMakeFiles/test_runner.dir/lssrtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/lssrtest.cpp +[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/isomorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -12640,8 +12678,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 89%] Building CXX object test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -MF CMakeFiles/test_runner.dir/isomorphismtest.cpp.o.d -o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/isomorphismtest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -12661,6 +12697,8 @@ | ^~~~~~~~~~~~~~~ [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/multicmltest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/multicmltest.cpp.o -MF CMakeFiles/test_runner.dir/multicmltest.cpp.o.d -o CMakeFiles/test_runner.dir/multicmltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/periodictest.cpp.o -MF CMakeFiles/test_runner.dir/periodictest.cpp.o.d -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/multicmltest.cpp:26: @@ -12674,8 +12712,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/periodictest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/periodictest.cpp.o -MF CMakeFiles/test_runner.dir/periodictest.cpp.o.d -o CMakeFiles/test_runner.dir/periodictest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/periodictest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -12693,6 +12729,25 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -MF CMakeFiles/test_runner.dir/regressionstest.cpp.o.d -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp +In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp:1: +/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] + 41 | struct OBERROR CharPtrLess : public std::binary_function + | ^~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/ostream:38, + from /usr/include/c++/12/iostream:39, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: +/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here + 131 | struct binary_function + | ^~~~~~~~~~~~~~~ In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:7: @@ -12726,25 +12781,6 @@ /usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 1287 | _M_realloc_insert(end(), __x); | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -[ 90%] Building CXX object test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/regressionstest.cpp.o -MF CMakeFiles/test_runner.dir/regressionstest.cpp.o.d -o CMakeFiles/test_runner.dir/regressionstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp -In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/regressionstest.cpp:1: -/build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] - 41 | struct OBERROR CharPtrLess : public std::binary_function - | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/ostream:38, - from /usr/include/c++/12/iostream:39, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:4: -/usr/include/c++/12/bits/stl_function.h:131:12: note: declared here - 131 | struct binary_function - | ^~~~~~~~~~~~~~~ [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/rotortest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/rotortest.cpp.o -MF CMakeFiles/test_runner.dir/rotortest.cpp.o.d -o CMakeFiles/test_runner.dir/rotortest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/rotortest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, @@ -12797,6 +12833,8 @@ | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 90%] Building CXX object test/CMakeFiles/test_runner.dir/shuffletest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/shuffletest.cpp.o -MF CMakeFiles/test_runner.dir/shuffletest.cpp.o.d -o CMakeFiles/test_runner.dir/shuffletest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/shuffletest.cpp +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smilestest.cpp.o -MF CMakeFiles/test_runner.dir/smilestest.cpp.o.d -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -12814,8 +12852,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/smilestest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smilestest.cpp.o -MF CMakeFiles/test_runner.dir/smilestest.cpp.o.d -o CMakeFiles/test_runner.dir/smilestest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilestest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -12850,6 +12886,8 @@ | ^~~~~~~~~~~~~~~ [ 91%] Building CXX object test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/squareplanartest.cpp.o -MF CMakeFiles/test_runner.dir/squareplanartest.cpp.o.d -o CMakeFiles/test_runner.dir/squareplanartest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/squareplanartest.cpp +[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/stereotest.cpp.o -MF CMakeFiles/test_runner.dir/stereotest.cpp.o.d -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -12867,8 +12905,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 91%] Building CXX object test/CMakeFiles/test_runner.dir/stereotest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/stereotest.cpp.o -MF CMakeFiles/test_runner.dir/stereotest.cpp.o.d -o CMakeFiles/test_runner.dir/stereotest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/stereotest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -12907,6 +12943,8 @@ | ^~~~~~~~~~~~~~~ [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tautomertest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/tautomertest.cpp.o -MF CMakeFiles/test_runner.dir/tautomertest.cpp.o.d -o CMakeFiles/test_runner.dir/tautomertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tautomertest.cpp +[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -MF CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o.d -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -12924,8 +12962,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 92%] Building CXX object test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -MF CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o.d -o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/tetrahedraltest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -12981,161 +13017,8 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/vector:64: -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'Sequence* swig::getslice(const Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4436:30: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'Sequence* swig::getslice(const Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4451:28: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator, iterator) [with _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:189:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 189 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc:189:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -In member function 'void std::vector<_Tp, _Alloc>::_M_insert_dispatch(iterator, _InputIterator, _InputIterator, std::__false_type) [with _InputIterator = __gnu_cxx::__normal_iterator >; _Tp = double; _Alloc = std::allocator]', - inlined from 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::insert(const_iterator, _InputIterator, _InputIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; = void; _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1481:22, - inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4476:23: -/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 1779 | _M_range_insert(__pos, __first, __last, - | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ - 1780 | std::__iterator_category(__first)); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4483:22: -/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::_M_insert_dispatch(iterator, _InputIterator, _InputIterator, std::__false_type) [with _InputIterator = __gnu_cxx::__normal_iterator >; _Tp = double; _Alloc = std::allocator]', - inlined from 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::insert(const_iterator, _InputIterator, _InputIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; = void; _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1481:22, - inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4486:23: -/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 1779 | _M_range_insert(__pos, __first, __last, - | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ - 1780 | std::__iterator_category(__first)); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4535:20, - inlined from 'void std_vector_Sl_double_Sg____delslice__(std::vector*, std::vector::difference_type, std::vector::difference_type)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:5551:21, - inlined from 'PyObject* _wrap_vectorDouble___delslice__(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:9057:42: -/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator) [with _Tp = double; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:175:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 175 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4535:20: -/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4540:27: -/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1530 | { return _M_erase(begin() + (__position - cbegin())); } - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4552:33: -/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1530 | { return _M_erase(begin() + (__position - cbegin())); } - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = double; _Alloc = std::allocator]', - inlined from 'void swig::erase(Sequence*, const typename Sequence::iterator&) [with Sequence = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4406:15, - inlined from 'void std_vector_Sl_double_Sg____delitem____SWIG_0(std::vector*, std::vector::difference_type)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:5554:18, - inlined from 'PyObject* _wrap_vectorDouble___delitem____SWIG_0(PyObject*, int, PyObject**)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:9071:49, - inlined from 'PyObject* _wrap_vectorDouble___delitem__(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:9135:50: -/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1530 | { return _M_erase(begin() + (__position - cbegin())); } - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 92%] Building CXX object test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -MF CMakeFiles/test_runner.dir/uniqueidtest.cpp.o.d -o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/uniqueidtest.cpp -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::vector3&}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'Sequence* swig::getslice(const Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4436:30: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'Sequence* swig::getslice(const Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4451:28: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator, iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:189:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 189 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc:189:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -In member function 'void std::vector<_Tp, _Alloc>::_M_insert_dispatch(iterator, _InputIterator, _InputIterator, std::__false_type) [with _InputIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::insert(const_iterator, _InputIterator, _InputIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; = void; _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1481:22, - inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4476:23: -/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 1779 | _M_range_insert(__pos, __first, __last, - | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ - 1780 | std::__iterator_category(__first)); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4483:22: -/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::_M_insert_dispatch(iterator, _InputIterator, _InputIterator, std::__false_type) [with _InputIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::insert(const_iterator, _InputIterator, _InputIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; = void; _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1481:22, - inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4486:23: -/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 1779 | _M_range_insert(__pos, __first, __last, - | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ - 1780 | std::__iterator_category(__first)); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4535:20, - inlined from 'void std_vector_Sl_OpenBabel_vector3_Sg____delslice__(std::vector*, std::vector::difference_type, std::vector::difference_type)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:6071:21, - inlined from 'PyObject* _wrap_vectorVector3___delslice__(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:10075:53: -/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:175:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 175 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4535:20: -/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4540:27: -/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1530 | { return _M_erase(begin() + (__position - cbegin())); } - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4552:33: -/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1530 | { return _M_erase(begin() + (__position - cbegin())); } - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', - inlined from 'void swig::erase(Sequence*, const typename Sequence::iterator&) [with Sequence = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4406:15, - inlined from 'void std_vector_Sl_OpenBabel_vector3_Sg____delitem____SWIG_0(std::vector*, std::vector::difference_type)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:6074:18, - inlined from 'PyObject* _wrap_vectorVector3___delitem____SWIG_0(PyObject*, int, PyObject**)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:10089:60, - inlined from 'PyObject* _wrap_vectorVector3___delitem__(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:10154:51: -/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1530 | { return _M_erase(begin() + (__position - cbegin())); } - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -13153,47 +13036,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator, iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:189:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 189 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc:189:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4535:20, - inlined from 'void std_vector_Sl_OpenBabel_OBMol_Sg____delslice__(std::vector*, std::vector::difference_type, std::vector::difference_type)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:6253:21, - inlined from 'PyObject* _wrap_vectorOBMol___delslice__(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:10795:51: -/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:175:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 175 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4535:20: -/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4540:27: -/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1530 | { return _M_erase(begin() + (__position - cbegin())); } - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4552:33: -/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1530 | { return _M_erase(begin() + (__position - cbegin())); } - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'void swig::erase(Sequence*, const typename Sequence::iterator&) [with Sequence = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4406:15, - inlined from 'void std_vector_Sl_OpenBabel_OBMol_Sg____delitem____SWIG_0(std::vector*, std::vector::difference_type)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:6256:18, - inlined from 'PyObject* _wrap_vectorOBMol___delitem____SWIG_0(PyObject*, int, PyObject**)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:10809:58, - inlined from 'PyObject* _wrap_vectorOBMol___delitem__(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:10873:49: -/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1530 | { return _M_erase(begin() + (__position - cbegin())); } - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/maereadertest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/maereadertest.cpp.o -MF CMakeFiles/test_runner.dir/maereadertest.cpp.o.d -o CMakeFiles/test_runner.dir/maereadertest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/maereadertest.cpp +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/aromatest.cpp.o -MF CMakeFiles/test_runner.dir/aromatest.cpp.o.d -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.h:8, @@ -13211,8 +13057,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/aromatest.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/aromatest.cpp.o -MF CMakeFiles/test_runner.dir/aromatest.cpp.o.d -o CMakeFiles/test_runner.dir/aromatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/aromatest.cpp:28: @@ -13228,6 +13072,8 @@ | ^~~~~~~~~~~~~~~ [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/atom.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/atom.cpp.o -MF CMakeFiles/test_runner.dir/atom.cpp.o.d -o CMakeFiles/test_runner.dir/atom.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp +[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/bond.cpp.o -MF CMakeFiles/test_runner.dir/bond.cpp.o.d -o CMakeFiles/test_runner.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/atom.cpp:27: @@ -13241,8 +13087,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 93%] Building CXX object test/CMakeFiles/test_runner.dir/bond.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/bond.cpp.o -MF CMakeFiles/test_runner.dir/bond.cpp.o.d -o CMakeFiles/test_runner.dir/bond.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/bond.cpp:28: @@ -13256,125 +13100,10 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_uninitialized.h: In function '_ForwardIterator std::__do_uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]': -/usr/include/c++/12/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 113 | __do_uninit_copy(_InputIterator __first, _InputIterator __last, - | ^~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 [ 93%] Building CXX object test/CMakeFiles/test_runner.dir/cansmi.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/cansmi.cpp.o -MF CMakeFiles/test_runner.dir/cansmi.cpp.o.d -o CMakeFiles/test_runner.dir/cansmi.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from 'std::vector<_Tp, _Alloc>::pointer std::vector<_Tp, _Alloc>::_M_allocate_and_copy(size_type, _ForwardIterator, _ForwardIterator) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1617:35, - inlined from 'std::vector<_Tp, _Alloc>& std::vector<_Tp, _Alloc>::operator=(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/vector.tcc:232:44: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, - inlined from 'OpenBabel::OBOrbitalData::OBOrbitalData(const OpenBabel::OBOrbitalData&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:918:15, - inlined from 'virtual OpenBabel::OBGenericData* OpenBabel::OBOrbitalData::Clone(OpenBabel::OBBase*) const' at /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:925:41: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, - inlined from 'OpenBabel::OBOrbitalData::OBOrbitalData(const OpenBabel::OBOrbitalData&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:918:15, - inlined from 'virtual OpenBabel::OBGenericData* OpenBabel::OBOrbitalData::Clone(OpenBabel::OBBase*) const' at /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:925:41: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, - inlined from 'std::vector OpenBabel::OBOrbitalData::GetAlphaOrbitals()' at /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:942:56, - inlined from 'PyObject* _wrap_OBOrbitalData_GetAlphaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20527:99: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, - inlined from 'SwigValueWrapper& SwigValueWrapper::operator=(const T&) [with T = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:36:65, - inlined from 'PyObject* _wrap_OBOrbitalData_GetAlphaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20527:100: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, - inlined from 'PyObject* _wrap_OBOrbitalData_GetAlphaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20528:15: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, - inlined from 'std::vector OpenBabel::OBOrbitalData::GetBetaOrbitals()' at /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:943:55, - inlined from 'PyObject* _wrap_OBOrbitalData_GetBetaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20536:98: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, - inlined from 'SwigValueWrapper& SwigValueWrapper::operator=(const T&) [with T = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:36:65, - inlined from 'PyObject* _wrap_OBOrbitalData_GetBetaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20536:99: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, - inlined from 'PyObject* _wrap_OBOrbitalData_GetBetaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20537:15: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, - inlined from 'SwigValueWrapper& SwigValueWrapper::operator=(const T&) [with T = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:36:65, - inlined from 'PyObject* _wrap_OBOrbitalData_SetAlphaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20441:15: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, - inlined from 'PyObject* _wrap_OBOrbitalData_SetAlphaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20441:89: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, - inlined from 'SwigValueWrapper& SwigValueWrapper::operator=(const T&) [with T = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:36:65, - inlined from 'PyObject* _wrap_OBOrbitalData_SetBetaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20458:15: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, - inlined from 'PyObject* _wrap_OBOrbitalData_SetBetaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20458:88: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -MF CMakeFiles/test_runner.dir/charge_mmff94.cpp.o.d -o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/cansmi.cpp:29: @@ -13391,8 +13120,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 94%] Building CXX object test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -MF CMakeFiles/test_runner.dir/charge_mmff94.cpp.o.d -o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/charge_mmff94.cpp:13: @@ -13446,6 +13173,8 @@ cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/datatest.cpp.o -MF CMakeFiles/test_runner.dir/datatest.cpp.o.d -o CMakeFiles/test_runner.dir/datatest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/datatest.cpp [ 94%] Building CXX object test/CMakeFiles/test_runner.dir/ffgaff.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ffgaff.cpp.o -MF CMakeFiles/test_runner.dir/ffgaff.cpp.o.d -o CMakeFiles/test_runner.dir/ffgaff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -MF CMakeFiles/test_runner.dir/ffghemical.cpp.o.d -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffgaff.cpp:30: @@ -13462,69 +13191,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ffghemical.cpp.o -MF CMakeFiles/test_runner.dir/ffghemical.cpp.o.d -o CMakeFiles/test_runner.dir/ffghemical.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBMol&}; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 439 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::OBMol}; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 -/usr/include/c++/12/bits/vector.tcc: In function 'void std::vector<_Tp, _Alloc>::_M_range_insert(iterator, _ForwardIterator, _ForwardIterator, std::forward_iterator_tag) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': -/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 739 | vector<_Tp, _Alloc>:: - | ^~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = std::move_iterator; _ForwardIterator = OpenBabel::OBMol*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = move_iterator; _ForwardIterator = OpenBabel::OBMol*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = move_iterator; _ForwardIterator = OpenBabel::OBMol*; _Tp = OpenBabel::OBMol]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from '_ForwardIterator std::__uninitialized_move_a(_InputIterator, _InputIterator, _ForwardIterator, _Allocator&) [with _InputIterator = OpenBabel::OBMol*; _ForwardIterator = OpenBabel::OBMol*; _Allocator = allocator]' at /usr/include/c++/12/bits/stl_uninitialized.h:382:41, - inlined from 'void std::vector<_Tp, _Alloc>::_M_range_insert(iterator, _ForwardIterator, _ForwardIterator, std::forward_iterator_tag) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]' at /usr/include/c++/12/bits/vector.tcc:754:34: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type 'std::move_iterator' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = std::move_iterator; _ForwardIterator = OpenBabel::OBMol*; bool _TrivialValueTypes = false]', - inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = move_iterator; _ForwardIterator = OpenBabel::OBMol*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, - inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = move_iterator; _ForwardIterator = OpenBabel::OBMol*; _Tp = OpenBabel::OBMol]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, - inlined from '_ForwardIterator std::__uninitialized_move_a(_InputIterator, _InputIterator, _ForwardIterator, _Allocator&) [with _InputIterator = OpenBabel::OBMol*; _ForwardIterator = OpenBabel::OBMol*; _Allocator = allocator]' at /usr/include/c++/12/bits/stl_uninitialized.h:382:41, - inlined from 'void std::vector<_Tp, _Alloc>::_M_range_insert(iterator, _ForwardIterator, _ForwardIterator, std::forward_iterator_tag) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]' at /usr/include/c++/12/bits/vector.tcc:774:34: -/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type 'std::move_iterator' changed in GCC 7.1 - 137 | { return std::__do_uninit_copy(__first, __last, __result); } - | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'Sequence* swig::getslice(const Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4436:30: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'Sequence* swig::getslice(const Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4451:28: -/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1287 | _M_realloc_insert(end(), __x); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::_M_insert_dispatch(iterator, _InputIterator, _InputIterator, std::__false_type) [with _InputIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::insert(const_iterator, _InputIterator, _InputIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; = void; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1481:22, - inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4476:23: -/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 1779 | _M_range_insert(__pos, __first, __last, - | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ - 1780 | std::__iterator_category(__first)); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4483:22: -/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); - | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -In member function 'void std::vector<_Tp, _Alloc>::_M_insert_dispatch(iterator, _InputIterator, _InputIterator, std::__false_type) [with _InputIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::insert(const_iterator, _InputIterator, _InputIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; = void; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1481:22, - inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4486:23: -/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 - 1779 | _M_range_insert(__pos, __first, __last, - | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ - 1780 | std::__iterator_category(__first)); - | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ -/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffghemical.cpp:30: @@ -13560,13 +13226,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_insert_rval(const_iterator, value_type&&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', - inlined from 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::insert(const_iterator, value_type&&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1389:30, - inlined from 'void swig::assign(const SwigPySeq&, Seq*) [with SwigPySeq = SwigPySequence_Cont; Seq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:5063:18, - inlined from 'static int swig::traits_asptr_stdseq::asptr(PyObject*, sequence**) [with Seq = std::vector; T = OpenBabel::OBMol]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:5085:12: -/usr/include/c++/12/bits/vector.tcc:366:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 - 366 | _M_realloc_insert(begin() + __n, std::move(__v)); - | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/ffuff.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ffuff.cpp.o -MF CMakeFiles/test_runner.dir/ffuff.cpp.o.d -o CMakeFiles/test_runner.dir/ffuff.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ffuff.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, @@ -13587,6 +13246,8 @@ | ^~~~~~~~~~~~~~~ [ 95%] Building CXX object test/CMakeFiles/test_runner.dir/formalcharge.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/formalcharge.cpp.o -MF CMakeFiles/test_runner.dir/formalcharge.cpp.o.d -o CMakeFiles/test_runner.dir/formalcharge.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp +[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/format.cpp.o -MF CMakeFiles/test_runner.dir/format.cpp.o.d -o CMakeFiles/test_runner.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formalcharge.cpp:29: @@ -13603,8 +13264,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 95%] Building CXX object test/CMakeFiles/test_runner.dir/format.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/format.cpp.o -MF CMakeFiles/test_runner.dir/format.cpp.o.d -o CMakeFiles/test_runner.dir/format.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/format.cpp:27: @@ -13620,6 +13279,8 @@ | ^~~~~~~~~~~~~~~ [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/formula.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/formula.cpp.o -MF CMakeFiles/test_runner.dir/formula.cpp.o.d -o CMakeFiles/test_runner.dir/formula.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp +[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/internalcoord.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -MF CMakeFiles/test_runner.dir/internalcoord.cpp.o.d -o CMakeFiles/test_runner.dir/internalcoord.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/formula.cpp:30: @@ -13636,8 +13297,6 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 96%] Building CXX object test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/internalcoord.cpp.o -MF CMakeFiles/test_runner.dir/internalcoord.cpp.o.d -o CMakeFiles/test_runner.dir/internalcoord.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/internalcoord.cpp:26: @@ -13670,45 +13329,40 @@ | ^~~~~~~~~~~~~~~ [ 96%] Building CXX object test/CMakeFiles/test_runner.dir/iterators.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/iterators.cpp.o -MF CMakeFiles/test_runner.dir/iterators.cpp.o.d -o CMakeFiles/test_runner.dir/iterators.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -MF CMakeFiles/test_runner.dir/logp_psa.cpp.o.d -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:32: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:26: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/string:48, - from /usr/include/c++/12/bits/locale_classes.h:40, - from /usr/include/c++/12/bits/ios_base.h:41, - from /usr/include/c++/12/ios:42, - from /usr/include/c++/12/istream:38, - from /usr/include/c++/12/fstream:38, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:27: +In file included from /usr/include/c++/12/bits/refwrap.h:39, + from /usr/include/c++/12/vector:66, + from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:25: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/logp_psa.cpp.o -MF CMakeFiles/test_runner.dir/logp_psa.cpp.o.d -o CMakeFiles/test_runner.dir/logp_psa.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp -[ 97%] Linking CXX shared module ../lib/arm-linux-gnueabihf/_openbabel.so -cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_python.dir/link.txt --verbose=1 -/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/_openbabel.so "CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o" -lpython3.11 ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:26: + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:32: /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/plugin.h:41:42: warning: 'template struct std::binary_function' is deprecated [-Wdeprecated-declarations] 41 | struct OBERROR CharPtrLess : public std::binary_function | ^~~~~~~~~~~~~~~ -In file included from /usr/include/c++/12/bits/refwrap.h:39, - from /usr/include/c++/12/vector:66, - from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/mol.h:44, - from /build/reproducible-path/openbabel-3.1.1+dfsg/test/logp_psa.cpp:25: +In file included from /usr/include/c++/12/string:48, + from /usr/include/c++/12/bits/locale_classes.h:40, + from /usr/include/c++/12/bits/ios_base.h:41, + from /usr/include/c++/12/ios:42, + from /usr/include/c++/12/istream:38, + from /usr/include/c++/12/fstream:38, + from /build/reproducible-path/openbabel-3.1.1+dfsg/test/iterators.cpp:27: /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[ 98%] Built target bindings_python -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/math.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/math.cpp.o -MF CMakeFiles/test_runner.dir/math.cpp.o.d -o CMakeFiles/test_runner.dir/math.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/math.cpp -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/mol.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/mol.cpp.o -MF CMakeFiles/test_runner.dir/mol.cpp.o.d -o CMakeFiles/test_runner.dir/mol.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/mol.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, @@ -13723,9 +13377,9 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -MF CMakeFiles/test_runner.dir/pdbreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/pdbreadfile.cpp -[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o +[ 97%] Building CXX object test/CMakeFiles/test_runner.dir/phmodel.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/phmodel.cpp.o -MF CMakeFiles/test_runner.dir/phmodel.cpp.o.d -o CMakeFiles/test_runner.dir/phmodel.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/phmodel.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, @@ -13753,7 +13407,7 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/residue.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/residue.cpp.o -MF CMakeFiles/test_runner.dir/residue.cpp.o.d -o CMakeFiles/test_runner.dir/residue.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/residue.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, @@ -13768,10 +13422,87 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/ringtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/ringtest.cpp.o -MF CMakeFiles/test_runner.dir/ringtest.cpp.o.d -o CMakeFiles/test_runner.dir/ringtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const double&}; _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In file included from /usr/include/c++/12/vector:64: +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', + inlined from 'Sequence* swig::getslice(const Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4436:30: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = double; _Alloc = std::allocator]', + inlined from 'Sequence* swig::getslice(const Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4451:28: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator, iterator) [with _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:189:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 189 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc:189:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +In member function 'void std::vector<_Tp, _Alloc>::_M_insert_dispatch(iterator, _InputIterator, _InputIterator, std::__false_type) [with _InputIterator = __gnu_cxx::__normal_iterator >; _Tp = double; _Alloc = std::allocator]', + inlined from 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::insert(const_iterator, _InputIterator, _InputIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; = void; _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1481:22, + inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4476:23: +/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 1779 | _M_range_insert(__pos, __first, __last, + | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ + 1780 | std::__iterator_category(__first)); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = double; _Alloc = std::allocator]', + inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4483:22: +/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::_M_insert_dispatch(iterator, _InputIterator, _InputIterator, std::__false_type) [with _InputIterator = __gnu_cxx::__normal_iterator >; _Tp = double; _Alloc = std::allocator]', + inlined from 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::insert(const_iterator, _InputIterator, _InputIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; = void; _Tp = double; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1481:22, + inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4486:23: +/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 1779 | _M_range_insert(__pos, __first, __last, + | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ + 1780 | std::__iterator_category(__first)); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartstest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smartstest.cpp.o -MF CMakeFiles/test_runner.dir/smartstest.cpp.o.d -o CMakeFiles/test_runner.dir/smartstest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = double; _Alloc = std::allocator]', + inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4535:20, + inlined from 'void std_vector_Sl_double_Sg____delslice__(std::vector*, std::vector::difference_type, std::vector::difference_type)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:5551:21, + inlined from 'PyObject* _wrap_vectorDouble___delslice__(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:9057:42: +/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator) [with _Tp = double; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:175:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 175 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = double; _Alloc = std::allocator]', + inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4535:20: +/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = double; _Alloc = std::allocator]', + inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4540:27: +/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1530 | { return _M_erase(begin() + (__position - cbegin())); } + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = double; _Alloc = std::allocator]', + inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4552:33: +/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1530 | { return _M_erase(begin() + (__position - cbegin())); } + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = double; _Alloc = std::allocator]', + inlined from 'void swig::erase(Sequence*, const typename Sequence::iterator&) [with Sequence = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4406:15, + inlined from 'void std_vector_Sl_double_Sg____delitem____SWIG_0(std::vector*, std::vector::difference_type)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:5554:18, + inlined from 'PyObject* _wrap_vectorDouble___delitem____SWIG_0(PyObject*, int, PyObject**)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:9071:49, + inlined from 'PyObject* _wrap_vectorDouble___delitem__(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:9135:50: +/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1530 | { return _M_erase(begin() + (__position - cbegin())); } + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/ringtest.cpp:33: @@ -13788,6 +13519,20 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::vector3&}; _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'Sequence* swig::getslice(const Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4436:30: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'Sequence* swig::getslice(const Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4451:28: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, from /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartstest.cpp:30: @@ -13804,11 +13549,112 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o +/usr/include/c++/12/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator, iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:189:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 189 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc:189:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +In member function 'void std::vector<_Tp, _Alloc>::_M_insert_dispatch(iterator, _InputIterator, _InputIterator, std::__false_type) [with _InputIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::insert(const_iterator, _InputIterator, _InputIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; = void; _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1481:22, + inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4476:23: +/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 1779 | _M_range_insert(__pos, __first, __last, + | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ + 1780 | std::__iterator_category(__first)); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4483:22: +/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::_M_insert_dispatch(iterator, _InputIterator, _InputIterator, std::__false_type) [with _InputIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::insert(const_iterator, _InputIterator, _InputIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; = void; _Tp = OpenBabel::vector3; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1481:22, + inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4486:23: +/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 1779 | _M_range_insert(__pos, __first, __last, + | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ + 1780 | std::__iterator_category(__first)); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4535:20, + inlined from 'void std_vector_Sl_OpenBabel_vector3_Sg____delslice__(std::vector*, std::vector::difference_type, std::vector::difference_type)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:6071:21, + inlined from 'PyObject* _wrap_vectorVector3___delslice__(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:10075:53: +/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:175:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 175 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4535:20: +/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4540:27: +/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1530 | { return _M_erase(begin() + (__position - cbegin())); } + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4552:33: +/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1530 | { return _M_erase(begin() + (__position - cbegin())); } + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = OpenBabel::vector3; _Alloc = std::allocator]', + inlined from 'void swig::erase(Sequence*, const typename Sequence::iterator&) [with Sequence = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4406:15, + inlined from 'void std_vector_Sl_OpenBabel_vector3_Sg____delitem____SWIG_0(std::vector*, std::vector::difference_type)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:6074:18, + inlined from 'PyObject* _wrap_vectorVector3___delitem____SWIG_0(PyObject*, int, PyObject**)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:10089:60, + inlined from 'PyObject* _wrap_vectorVector3___delitem__(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:10154:51: +/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1530 | { return _M_erase(begin() + (__position - cbegin())); } + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator, iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:189:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 189 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc:189:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4535:20, + inlined from 'void std_vector_Sl_OpenBabel_OBMol_Sg____delslice__(std::vector*, std::vector::difference_type, std::vector::difference_type)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:6253:21, + inlined from 'PyObject* _wrap_vectorOBMol___delslice__(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:10795:51: +/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_erase(iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:175:5: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 175 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4535:20: +/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4540:27: +/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1530 | { return _M_erase(begin() + (__position - cbegin())); } + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'void swig::delslice(Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4552:33: +/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1530 | { return _M_erase(begin() + (__position - cbegin())); } + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'void swig::erase(Sequence*, const typename Sequence::iterator&) [with Sequence = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4406:15, + inlined from 'void std_vector_Sl_OpenBabel_OBMol_Sg____delitem____SWIG_0(std::vector*, std::vector::difference_type)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:6256:18, + inlined from 'PyObject* _wrap_vectorOBMol___delitem____SWIG_0(PyObject*, int, PyObject**)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:10809:58, + inlined from 'PyObject* _wrap_vectorOBMol___delitem__(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:10873:49: +/usr/include/c++/12/bits/stl_vector.h:1530:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1530 | { return _M_erase(begin() + (__position - cbegin())); } + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smartsparse.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smartsparse.cpp.o -MF CMakeFiles/test_runner.dir/smartsparse.cpp.o.d -o CMakeFiles/test_runner.dir/smartsparse.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smartsparse.cpp -[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o +[ 98%] Building CXX object test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/smilesmatch.cpp.o -MF CMakeFiles/test_runner.dir/smilesmatch.cpp.o.d -o CMakeFiles/test_runner.dir/smilesmatch.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/smilesmatch.cpp -[100%] Building CXX object test/CMakeFiles/test_runner.dir/unitcell.cpp.o +[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/unitcell.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/unitcell.cpp.o -MF CMakeFiles/test_runner.dir/unitcell.cpp.o.d -o CMakeFiles/test_runner.dir/unitcell.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/unitcell.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, @@ -13826,7 +13672,7 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[100%] Building CXX object test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o +[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -MF CMakeFiles/test_runner.dir/cmlreadfile.cpp.o.d -o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/cmlreadfile.cpp In file included from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/format.h:22, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/obconversion.h:37, @@ -13841,13 +13687,203 @@ /usr/include/c++/12/bits/stl_function.h:131:12: note: declared here 131 | struct binary_function | ^~~~~~~~~~~~~~~ -[100%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o +[ 99%] Building CXX object test/CMakeFiles/test_runner.dir/obtest.cpp.o cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/c++ -DFORMATDIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf//\" -DHAVE_EIGEN -DHAVE_EIGEN3 -DHAVE_LIBZ -DHAVE_RADPIJSON -DHAVE_SHARED_POINTER -DHAVE_WXWIDGETS -DTESTDATADIR=\"/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/\" -DUSING_DYNAMIC_LIBS -DWXUSINGDLL -D_FILE_OFFSET_BITS=64 -D__WXGTK__ -I/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/include -I/build/reproducible-path/openbabel-3.1.1+dfsg/data -I/build/reproducible-path/openbabel-3.1.1+dfsg/include -I/usr/include/eigen3 -I/build/reproducible-path/openbabel-3.1.1+dfsg/test -isystem /usr/lib/arm-linux-gnueabihf/wx/include/gtk3-unicode-3.2 -isystem /usr/include/wx-3.2 -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -fPIE -std=gnu++11 -MD -MT test/CMakeFiles/test_runner.dir/obtest.cpp.o -MF CMakeFiles/test_runner.dir/obtest.cpp.o.d -o CMakeFiles/test_runner.dir/obtest.cpp.o -c /build/reproducible-path/openbabel-3.1.1+dfsg/test/obtest.cpp -[100%] Linking CXX executable ../bin/test_runner +[ 99%] Linking CXX executable ../bin/test_runner cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test && /usr/bin/cmake -E cmake_link_script CMakeFiles/test_runner.dir/link.txt --verbose=1 /usr/bin/c++ -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -rdynamic CMakeFiles/test_runner.dir/test_runner.cpp.o CMakeFiles/test_runner.dir/aligntest.cpp.o CMakeFiles/test_runner.dir/aliastest.cpp.o CMakeFiles/test_runner.dir/automorphismtest.cpp.o CMakeFiles/test_runner.dir/buildertest.cpp.o CMakeFiles/test_runner.dir/canonconsistenttest.cpp.o CMakeFiles/test_runner.dir/canonfragmenttest.cpp.o CMakeFiles/test_runner.dir/canonstabletest.cpp.o CMakeFiles/test_runner.dir/carspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cifspacegrouptest.cpp.o CMakeFiles/test_runner.dir/cistranstest.cpp.o CMakeFiles/test_runner.dir/conversiontest.cpp.o CMakeFiles/test_runner.dir/graphsymtest.cpp.o CMakeFiles/test_runner.dir/gziptest.cpp.o CMakeFiles/test_runner.dir/addhtest.cpp.o CMakeFiles/test_runner.dir/implicitHtest.cpp.o CMakeFiles/test_runner.dir/lssrtest.cpp.o CMakeFiles/test_runner.dir/isomorphismtest.cpp.o CMakeFiles/test_runner.dir/multicmltest.cpp.o CMakeFiles/test_runner.dir/periodictest.cpp.o CMakeFiles/test_runner.dir/regressionstest.cpp.o CMakeFiles/test_runner.dir/rotortest.cpp.o CMakeFiles/test_runner.dir/shuffletest.cpp.o CMakeFiles/test_runner.dir/smilestest.cpp.o CMakeFiles/test_runner.dir/spectrophoretest.cpp.o CMakeFiles/test_runner.dir/squareplanartest.cpp.o CMakeFiles/test_runner.dir/stereotest.cpp.o CMakeFiles/test_runner.dir/stereoperceptiontest.cpp.o CMakeFiles/test_runner.dir/tautomertest.cpp.o CMakeFiles/test_runner.dir/tetrahedraltest.cpp.o CMakeFiles/test_runner.dir/tetranonplanartest.cpp.o CMakeFiles/test_runner.dir/tetraplanartest.cpp.o CMakeFiles/test_runner.dir/uniqueidtest.cpp.o CMakeFiles/test_runner.dir/maereadertest.cpp.o CMakeFiles/test_runner.dir/aromatest.cpp.o CMakeFiles/test_runner.dir/atom.cpp.o CMakeFiles/test_runner.dir/bond.cpp.o CMakeFiles/test_runner.dir/cansmi.cpp.o CMakeFiles/test_runner.dir/charge_mmff94.cpp.o CMakeFiles/test_runner.dir/charge_gasteiger.cpp.o CMakeFiles/test_runner.dir/conversion.cpp.o CMakeFiles/test_runner.dir/datatest.cpp.o CMakeFiles/test_runner.dir/ffgaff.cpp.o CMakeFiles/test_runner.dir/ffghemical.cpp.o CMakeFiles/test_runner.dir/ffmmff94.cpp.o CMakeFiles/test_runner.dir/ffuff.cpp.o CMakeFiles/test_runner.dir/formalcharge.cpp.o CMakeFiles/test_runner.dir/format.cpp.o CMakeFiles/test_runner.dir/formula.cpp.o CMakeFiles/test_runner.dir/internalcoord.cpp.o CMakeFiles/test_runner.dir/invalidsmarts.cpp.o CMakeFiles/test_runner.dir/invalidsmiles.cpp.o CMakeFiles/test_runner.dir/iterators.cpp.o CMakeFiles/test_runner.dir/logp_psa.cpp.o CMakeFiles/test_runner.dir/math.cpp.o CMakeFiles/test_runner.dir/mol.cpp.o CMakeFiles/test_runner.dir/pdbreadfile.cpp.o CMakeFiles/test_runner.dir/phmodel.cpp.o CMakeFiles/test_runner.dir/residue.cpp.o CMakeFiles/test_runner.dir/ringtest.cpp.o CMakeFiles/test_runner.dir/smartstest.cpp.o CMakeFiles/test_runner.dir/smartsparse.cpp.o CMakeFiles/test_runner.dir/smilesmatch.cpp.o CMakeFiles/test_runner.dir/unitcell.cpp.o CMakeFiles/test_runner.dir/cmlreadfile.cpp.o CMakeFiles/test_runner.dir/obtest.cpp.o -o ../bin/test_runner ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -[100%] Built target test_runner +[ 99%] Built target test_runner +/usr/include/c++/12/bits/stl_uninitialized.h: In function '_ForwardIterator std::__do_uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]': +/usr/include/c++/12/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 113 | __do_uninit_copy(_InputIterator __first, _InputIterator __last, + | ^~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_uninitialized.h:113:5: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from 'std::vector<_Tp, _Alloc>::pointer std::vector<_Tp, _Alloc>::_M_allocate_and_copy(size_type, _ForwardIterator, _ForwardIterator) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1617:35, + inlined from 'std::vector<_Tp, _Alloc>& std::vector<_Tp, _Alloc>::operator=(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/vector.tcc:232:44: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, + inlined from 'OpenBabel::OBOrbitalData::OBOrbitalData(const OpenBabel::OBOrbitalData&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:918:15, + inlined from 'virtual OpenBabel::OBGenericData* OpenBabel::OBOrbitalData::Clone(OpenBabel::OBBase*) const' at /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:925:41: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, + inlined from 'OpenBabel::OBOrbitalData::OBOrbitalData(const OpenBabel::OBOrbitalData&)' at /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:918:15, + inlined from 'virtual OpenBabel::OBGenericData* OpenBabel::OBOrbitalData::Clone(OpenBabel::OBBase*) const' at /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:925:41: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, + inlined from 'std::vector OpenBabel::OBOrbitalData::GetAlphaOrbitals()' at /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:942:56, + inlined from 'PyObject* _wrap_OBOrbitalData_GetAlphaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20527:99: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, + inlined from 'SwigValueWrapper& SwigValueWrapper::operator=(const T&) [with T = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:36:65, + inlined from 'PyObject* _wrap_OBOrbitalData_GetAlphaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20527:100: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, + inlined from 'PyObject* _wrap_OBOrbitalData_GetAlphaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20528:15: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, + inlined from 'std::vector OpenBabel::OBOrbitalData::GetBetaOrbitals()' at /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/generic.h:943:55, + inlined from 'PyObject* _wrap_OBOrbitalData_GetBetaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20536:98: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, + inlined from 'SwigValueWrapper& SwigValueWrapper::operator=(const T&) [with T = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:36:65, + inlined from 'PyObject* _wrap_OBOrbitalData_GetBetaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20536:99: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, + inlined from 'PyObject* _wrap_OBOrbitalData_GetBetaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20537:15: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, + inlined from 'SwigValueWrapper& SwigValueWrapper::operator=(const T&) [with T = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:36:65, + inlined from 'PyObject* _wrap_OBOrbitalData_SetAlphaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20441:15: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, + inlined from 'PyObject* _wrap_OBOrbitalData_SetAlphaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20441:89: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, + inlined from 'SwigValueWrapper& SwigValueWrapper::operator=(const T&) [with T = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:36:65, + inlined from 'PyObject* _wrap_OBOrbitalData_SetBetaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20458:15: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = __gnu_cxx::__normal_iterator >; _ForwardIterator = OpenBabel::OBOrbital*; _Tp = OpenBabel::OBOrbital]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from 'std::vector<_Tp, _Alloc>::vector(const std::vector<_Tp, _Alloc>&) [with _Tp = OpenBabel::OBOrbital; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:601:31, + inlined from 'PyObject* _wrap_OBOrbitalData_SetBetaOrbitals(PyObject*, PyObject*)' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:20458:88: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {const OpenBabel::OBMol&}; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 439 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc: In member function 'void std::vector<_Tp, _Alloc>::_M_realloc_insert(iterator, _Args&& ...) [with _Args = {OpenBabel::OBMol}; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:439:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 +/usr/include/c++/12/bits/vector.tcc: In function 'void std::vector<_Tp, _Alloc>::_M_range_insert(iterator, _ForwardIterator, _ForwardIterator, std::forward_iterator_tag) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]': +/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 739 | vector<_Tp, _Alloc>:: + | ^~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +/usr/include/c++/12/bits/vector.tcc:739:7: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = std::move_iterator; _ForwardIterator = OpenBabel::OBMol*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = move_iterator; _ForwardIterator = OpenBabel::OBMol*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = move_iterator; _ForwardIterator = OpenBabel::OBMol*; _Tp = OpenBabel::OBMol]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from '_ForwardIterator std::__uninitialized_move_a(_InputIterator, _InputIterator, _ForwardIterator, _Allocator&) [with _InputIterator = OpenBabel::OBMol*; _ForwardIterator = OpenBabel::OBMol*; _Allocator = allocator]' at /usr/include/c++/12/bits/stl_uninitialized.h:382:41, + inlined from 'void std::vector<_Tp, _Alloc>::_M_range_insert(iterator, _ForwardIterator, _ForwardIterator, std::forward_iterator_tag) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]' at /usr/include/c++/12/bits/vector.tcc:754:34: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type 'std::move_iterator' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +In static member function 'static _ForwardIterator std::__uninitialized_copy<_TrivialValueTypes>::__uninit_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = std::move_iterator; _ForwardIterator = OpenBabel::OBMol*; bool _TrivialValueTypes = false]', + inlined from '_ForwardIterator std::uninitialized_copy(_InputIterator, _InputIterator, _ForwardIterator) [with _InputIterator = move_iterator; _ForwardIterator = OpenBabel::OBMol*]' at /usr/include/c++/12/bits/stl_uninitialized.h:185:15, + inlined from '_ForwardIterator std::__uninitialized_copy_a(_InputIterator, _InputIterator, _ForwardIterator, allocator<_Tp>&) [with _InputIterator = move_iterator; _ForwardIterator = OpenBabel::OBMol*; _Tp = OpenBabel::OBMol]' at /usr/include/c++/12/bits/stl_uninitialized.h:372:37, + inlined from '_ForwardIterator std::__uninitialized_move_a(_InputIterator, _InputIterator, _ForwardIterator, _Allocator&) [with _InputIterator = OpenBabel::OBMol*; _ForwardIterator = OpenBabel::OBMol*; _Allocator = allocator]' at /usr/include/c++/12/bits/stl_uninitialized.h:382:41, + inlined from 'void std::vector<_Tp, _Alloc>::_M_range_insert(iterator, _ForwardIterator, _ForwardIterator, std::forward_iterator_tag) [with _ForwardIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]' at /usr/include/c++/12/bits/vector.tcc:774:34: +/usr/include/c++/12/bits/stl_uninitialized.h:137:39: note: parameter passing for argument of type 'std::move_iterator' changed in GCC 7.1 + 137 | { return std::__do_uninit_copy(__first, __last, __result); } + | ~~~~~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'Sequence* swig::getslice(const Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4436:30: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::push_back(const value_type&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'Sequence* swig::getslice(const Sequence*, Difference, Difference, Py_ssize_t) [with Sequence = std::vector; Difference = int]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4451:28: +/usr/include/c++/12/bits/stl_vector.h:1287:28: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1287 | _M_realloc_insert(end(), __x); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::_M_insert_dispatch(iterator, _InputIterator, _InputIterator, std::__false_type) [with _InputIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::insert(const_iterator, _InputIterator, _InputIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; = void; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1481:22, + inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4476:23: +/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 1779 | _M_range_insert(__pos, __first, __last, + | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ + 1780 | std::__iterator_category(__first)); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::erase(const_iterator, const_iterator) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4483:22: +/usr/include/c++/12/bits/stl_vector.h:1561:24: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 1561 | return _M_erase(__beg + (__first - __cbeg), __beg + (__last - __cbeg)); + | ~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +In member function 'void std::vector<_Tp, _Alloc>::_M_insert_dispatch(iterator, _InputIterator, _InputIterator, std::__false_type) [with _InputIterator = __gnu_cxx::__normal_iterator >; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::insert(const_iterator, _InputIterator, _InputIterator) [with _InputIterator = __gnu_cxx::__normal_iterator >; = void; _Tp = OpenBabel::OBMol; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1481:22, + inlined from 'void swig::setslice(Sequence*, Difference, Difference, Py_ssize_t, const InputSeq&) [with Sequence = std::vector; Difference = int; InputSeq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:4486:23: +/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type 'std::vector::iterator' changed in GCC 7.1 + 1779 | _M_range_insert(__pos, __first, __last, + | ~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~ + 1780 | std::__iterator_category(__first)); + | ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +/usr/include/c++/12/bits/stl_vector.h:1779:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 +In member function 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::_M_insert_rval(const_iterator, value_type&&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]', + inlined from 'std::vector<_Tp, _Alloc>::iterator std::vector<_Tp, _Alloc>::insert(const_iterator, value_type&&) [with _Tp = OpenBabel::OBMol; _Alloc = std::allocator]' at /usr/include/c++/12/bits/stl_vector.h:1389:30, + inlined from 'void swig::assign(const SwigPySeq&, Seq*) [with SwigPySeq = SwigPySequence_Cont; Seq = std::vector]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:5063:18, + inlined from 'static int swig::traits_asptr_stdseq::asptr(PyObject*, sequence**) [with Seq = std::vector; T = OpenBabel::OBMol]' at /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python/openbabel/openbabel-python.cpp:5085:12: +/usr/include/c++/12/bits/vector.tcc:366:26: note: parameter passing for argument of type '__gnu_cxx::__normal_iterator >' changed in GCC 7.1 + 366 | _M_realloc_insert(begin() + __n, std::move(__v)); + | ~~~~~~~~~~~~~~~~~^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +[ 99%] Linking CXX shared module ../lib/arm-linux-gnueabihf/_openbabel.so +cd /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/scripts && /usr/bin/cmake -E cmake_link_script CMakeFiles/bindings_python.dir/link.txt --verbose=1 +/usr/bin/c++ -fPIC -g -O2 -ffile-prefix-map=/build/reproducible-path/openbabel-3.1.1+dfsg=. -fstack-protector-strong -Wformat -Werror=format-security -std=gnu++98 -Wdate-time -D_FORTIFY_SOURCE=2 -Wdate-time -D_FORTIFY_SOURCE=2 -pthread -fopenmp -Wl,--enable-new-dtags -Wl,--enable-new-dtags -Wl,--fatal-warnings -Wl,--no-undefined -lc -Wl,-z,relro -shared -o ../lib/arm-linux-gnueabihf/_openbabel.so "CMakeFiles/bindings_python.dir/python/openbabel/openbabel-python.cpp.o" -lpython3.11 ../lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 +make[4]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' +[100%] Built target bindings_python In file included from /usr/include/c++/12/vector:70, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/oberror.h:28, from /build/reproducible-path/openbabel-3.1.1+dfsg/include/openbabel/math/matrix3x3.h:27, @@ -14235,10 +14271,10 @@ BABEL_LIBDIR=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf \ LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf \ dh_auto_test - cd builddir && make -j3 test ARGS\+=--verbose ARGS\+=-j3 + cd builddir && make -j4 test ARGS\+=--verbose ARGS\+=-j4 make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' Running tests... -/usr/bin/ctest --force-new-ctest-process --verbose -j3 +/usr/bin/ctest --force-new-ctest-process --verbose -j4 UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl Parse Config file:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl UpdateCTestConfiguration from :/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/DartConfiguration.tcl @@ -14277,7 +14313,6 @@ 3: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 3: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 3: Test timeout computed to be: 1500 - 1/229 Test #2: test_align_2 ..................... Passed 0.02 sec test 4 Start 4: test_align_4 @@ -14287,7 +14322,7 @@ 4: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 4: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 4: Test timeout computed to be: 1500 - 2/229 Test #1: test_align_1 ..................... Passed 0.04 sec + 1/229 Test #1: test_align_1 ..................... Passed 0.09 sec test 5 Start 5: test_align_5 @@ -14297,7 +14332,7 @@ 5: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 5: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 5: Test timeout computed to be: 1500 - 3/229 Test #3: test_align_3 ..................... Passed 0.04 sec + 2/229 Test #2: test_align_2 ..................... Passed 0.10 sec test 6 Start 6: test_alias_1 @@ -14307,8 +14342,7 @@ 6: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 6: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 6: Test timeout computed to be: 1500 -6: - 4/229 Test #6: test_alias_1 ..................... Passed 0.27 sec + 3/229 Test #3: test_align_3 ..................... Passed 0.09 sec test 7 Start 7: test_automorphism_1 @@ -14320,7 +14354,7 @@ 7: Test timeout computed to be: 1500 7: testAutomorphisms 7: 8 - 5/229 Test #7: test_automorphism_1 .............. Passed 0.14 sec + 4/229 Test #7: test_automorphism_1 .............. Passed 0.40 sec test 8 Start 8: test_automorphism_2 @@ -14330,7 +14364,8 @@ 8: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 8: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 8: Test timeout computed to be: 1500 - 6/229 Test #4: test_align_4 ..................... Passed 0.48 sec +6: + 5/229 Test #6: test_alias_1 ..................... Passed 0.50 sec test 9 Start 9: test_automorphism_3 @@ -14340,7 +14375,9 @@ 9: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 9: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 9: Test timeout computed to be: 1500 - 7/229 Test #5: test_align_5 ..................... Passed 0.48 sec +8: Hao, Xu paper, fig. 2: structure 1 +9: Hao, Xu paper, fig. 2: structure 2 + 6/229 Test #8: test_automorphism_2 .............. Passed 0.41 sec test 10 Start 10: test_automorphism_4 @@ -14350,8 +14387,7 @@ 10: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 10: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 10: Test timeout computed to be: 1500 -8: Hao, Xu paper, fig. 2: structure 1 - 8/229 Test #8: test_automorphism_2 .............. Passed 0.17 sec + 7/229 Test #9: test_automorphism_3 .............. Passed 0.35 sec test 11 Start 11: test_automorphism_5 @@ -14361,9 +14397,7 @@ 11: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 11: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 11: Test timeout computed to be: 1500 -9: Hao, Xu paper, fig. 2: structure 2 -10: Hao, Xu paper, fig. 2: structure 3 - 9/229 Test #9: test_automorphism_3 .............. Passed 0.15 sec + 8/229 Test #5: test_align_5 ..................... Passed 1.10 sec test 12 Start 12: test_automorphism_6 @@ -14373,7 +14407,7 @@ 12: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 12: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 12: Test timeout computed to be: 1500 - 10/229 Test #10: test_automorphism_4 .............. Passed 0.16 sec + 9/229 Test #4: test_align_4 ..................... Passed 1.19 sec test 13 Start 13: test_automorphism_7 @@ -14383,9 +14417,9 @@ 13: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 13: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 13: Test timeout computed to be: 1500 +10: Hao, Xu paper, fig. 2: structure 3 11: Hao, Xu paper, fig. 2: structure 4 -12: Hao, Xu paper, fig. 2: structure 5 - 11/229 Test #11: test_automorphism_5 .............. Passed 0.18 sec + 10/229 Test #10: test_automorphism_4 .............. Passed 0.40 sec test 14 Start 14: test_automorphism_8 @@ -14395,8 +14429,7 @@ 14: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 14: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 14: Test timeout computed to be: 1500 -13: Hao, Xu paper, fig. 2: structure 6 - 12/229 Test #12: test_automorphism_6 .............. Passed 0.17 sec + 11/229 Test #11: test_automorphism_5 .............. Passed 0.40 sec test 15 Start 15: test_automorphism_9 @@ -14406,7 +14439,9 @@ 15: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 15: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 15: Test timeout computed to be: 1500 - 13/229 Test #13: test_automorphism_7 .............. Passed 0.17 sec +13: Hao, Xu paper, fig. 2: structure 6 +12: Hao, Xu paper, fig. 2: structure 5 + 12/229 Test #13: test_automorphism_7 .............. Passed 0.36 sec test 16 Start 16: test_automorphism_10 @@ -14416,8 +14451,7 @@ 16: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 16: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 16: Test timeout computed to be: 1500 -14: Hao, Xu paper, fig. 2: structure 7 - 14/229 Test #14: test_automorphism_8 .............. Passed 0.16 sec + 13/229 Test #12: test_automorphism_6 .............. Passed 0.43 sec test 17 Start 17: test_builder_1 @@ -14427,9 +14461,9 @@ 17: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 17: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 17: Test timeout computed to be: 1500 -16: Hao, Xu paper, fig. 2: structure 9 -15: Hao, Xu paper, fig. 2: structure 8 - 15/229 Test #15: test_automorphism_9 .............. Passed 0.18 sec +14: Hao, Xu paper, fig. 2: structure 7 +17: Starting forcefield.sdf + 14/229 Test #14: test_automorphism_8 .............. Passed 0.35 sec test 18 Start 18: test_builder_2 @@ -14439,7 +14473,9 @@ 18: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 18: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 18: Test timeout computed to be: 1500 - 16/229 Test #16: test_automorphism_10 ............. Passed 0.17 sec +18: Starting filterset.sdf +15: Hao, Xu paper, fig. 2: structure 8 + 15/229 Test #15: test_automorphism_9 .............. Passed 0.43 sec test 19 Start 19: test_builder_3 @@ -14449,12 +14485,9 @@ 19: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 19: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 19: Test timeout computed to be: 1500 -17: Starting forcefield.sdf -18: Starting filterset.sdf 19: SMILES OC1=CC3=C([C@@]2([H])CC[C@@]4(C)[C@](CC[C@@H]4O)([H])[C@@]([H])2[C@H](CCCCCCCCCS(CCCC(F)(F)C(F)(F)F)=O)C3)C=C1 -17: -18: 56 - 17/229 Test #19: test_builder_3 ................... Passed 0.49 sec +16: Hao, Xu paper, fig. 2: structure 9 + 16/229 Test #16: test_automorphism_10 ............. Passed 0.43 sec test 20 Start 20: test_builder_4 @@ -14465,7 +14498,9 @@ 20: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 20: Test timeout computed to be: 1500 20: SMILES O1C[C@H]2O[C@H]2c2ccc(Oc3c(O)ccc(CCC1=O)c3)cc2 - 18/229 Test #20: test_builder_4 ................... Passed 0.61 sec +18: 56 +17: + 17/229 Test #19: test_builder_3 ................... Passed 1.18 sec test 21 Start 21: test_builder_5 @@ -14476,10 +14511,7 @@ 21: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 21: Test timeout computed to be: 1500 21: SMILES N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O -21: ============================== -21: *** Open Babel Warning in ParseSmiles -21: Ignoring stereochemistry. Not enough connections to this atom. - 19/229 Test #21: test_builder_5 ................... Passed 0.48 sec + 18/229 Test #20: test_builder_4 ................... Passed 1.15 sec test 22 Start 22: test_builder_6 @@ -14490,7 +14522,10 @@ 22: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 22: Test timeout computed to be: 1500 22: SMILES OC1(C2=CN(CC3=CC=CC=C3F)N=N2)CCOC1 - 20/229 Test #22: test_builder_6 ................... Passed 0.55 sec +21: ============================== +21: *** Open Babel Warning in ParseSmiles +21: Ignoring stereochemistry. Not enough connections to this atom. + 19/229 Test #21: test_builder_5 ................... Passed 1.60 sec test 23 Start 23: test_canonconsistent_1 @@ -14500,9 +14535,7 @@ 23: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 23: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 23: Test timeout computed to be: 1500 -18: 137 -23: PASSED TESTS: 18/18 - 21/229 Test #23: test_canonconsistent_1 ........... Passed 1.27 sec + 20/229 Test #22: test_builder_6 ................... Passed 1.59 sec test 24 Start 24: test_canonconsistent_2 @@ -14513,7 +14546,7 @@ 24: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 24: Test timeout computed to be: 1500 24: PASSED TESTS: 10/10 - 22/229 Test #24: test_canonconsistent_2 ........... Passed 0.20 sec + 21/229 Test #24: test_canonconsistent_2 ........... Passed 0.55 sec test 25 Start 25: test_canonconsistent_3 @@ -14524,7 +14557,7 @@ 25: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 25: Test timeout computed to be: 1500 25: PASSED TESTS: 20/20 - 23/229 Test #25: test_canonconsistent_3 ........... Passed 0.28 sec + 22/229 Test #25: test_canonconsistent_3 ........... Passed 0.92 sec test 26 Start 26: test_canonfragment_1 @@ -14534,7 +14567,7 @@ 26: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 26: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 26: Test timeout computed to be: 1500 - 24/229 Test #26: test_canonfragment_1 ............. Passed 0.15 sec + 23/229 Test #26: test_canonfragment_1 ............. Passed 0.59 sec test 27 Start 27: test_canonstable_1 @@ -14544,19 +14577,8 @@ 27: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 27: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 27: Test timeout computed to be: 1500 -17: /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr -18: 135 -18: 134 -18: 133 -18: 129 -17: /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr -18: 126 - 25/229 Test #27: test_canonstable_1 ............... Passed 35.92 sec +23: PASSED TESTS: 18/18 + 24/229 Test #23: test_canonconsistent_1 ........... Passed 2.80 sec test 28 Start 28: test_carspacegroup_1 @@ -14566,7 +14588,7 @@ 28: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 28: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 28: Test timeout computed to be: 1500 - 26/229 Test #28: test_carspacegroup_1 ............. Passed 0.18 sec + 25/229 Test #28: test_carspacegroup_1 ............. Passed 0.55 sec test 29 Start 29: test_carspacegroup_2 @@ -14576,7 +14598,7 @@ 29: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 29: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 29: Test timeout computed to be: 1500 - 27/229 Test #29: test_carspacegroup_2 ............. Passed 1.37 sec + 26/229 Test #29: test_carspacegroup_2 ............. Passed 3.78 sec test 30 Start 30: test_carspacegroup_3 @@ -14586,7 +14608,7 @@ 30: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 30: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 30: Test timeout computed to be: 1500 - 28/229 Test #30: test_carspacegroup_3 ............. Passed 1.48 sec + 27/229 Test #30: test_carspacegroup_3 ............. Passed 3.81 sec test 31 Start 31: test_carspacegroup_4 @@ -14596,7 +14618,7 @@ 31: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 31: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 31: Test timeout computed to be: 1500 - 29/229 Test #31: test_carspacegroup_4 ............. Passed 1.81 sec + 28/229 Test #31: test_carspacegroup_4 ............. Passed 3.30 sec test 32 Start 32: test_cifspacegroup_1 @@ -14606,8 +14628,7 @@ 32: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 32: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 32: Test timeout computed to be: 1500 -17: /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr - 30/229 Test #32: test_cifspacegroup_1 ............. Passed 1.34 sec + 29/229 Test #32: test_cifspacegroup_1 ............. Passed 3.64 sec test 33 Start 33: test_cifspacegroup_2 @@ -14617,7 +14638,7 @@ 33: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 33: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 33: Test timeout computed to be: 1500 - 31/229 Test #33: test_cifspacegroup_2 ............. Passed 1.41 sec + 30/229 Test #33: test_cifspacegroup_2 ............. Passed 2.87 sec test 34 Start 34: test_cifspacegroup_3 @@ -14627,7 +14648,7 @@ 34: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 34: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 34: Test timeout computed to be: 1500 - 32/229 Test #34: test_cifspacegroup_3 ............. Passed 0.03 sec + 31/229 Test #34: test_cifspacegroup_3 ............. Passed 0.06 sec test 35 Start 35: test_cifspacegroup_4 @@ -14637,16 +14658,13 @@ 35: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 35: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 35: Test timeout computed to be: 1500 -18: 123 -18: Ethanol -18: Dimethyl Ether 35: ============================== 35: *** Open Babel Warning in Find 35: Unknown space group error, please file a bug report. 35: ============================== 35: *** Open Babel Warning in Do 35: Converting to P 1 cell using available symmetry transformations. - 33/229 Test #35: test_cifspacegroup_4 ............. Passed 1.76 sec + 32/229 Test #35: test_cifspacegroup_4 ............. Passed 4.29 sec test 36 Start 36: test_cifspacegroup_5 @@ -14656,7 +14674,7 @@ 36: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 36: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 36: Test timeout computed to be: 1500 - 34/229 Test #18: test_builder_2 ................... Passed 49.72 sec + 33/229 Test #36: test_cifspacegroup_5 ............. Passed 4.30 sec test 37 Start 37: test_cifspacegroup_6 @@ -14666,7 +14684,7 @@ 37: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 37: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 37: Test timeout computed to be: 1500 - 35/229 Test #36: test_cifspacegroup_5 ............. Passed 2.03 sec + 34/229 Test #37: test_cifspacegroup_6 ............. Passed 3.84 sec test 38 Start 38: test_cifspacegroup_7 @@ -14676,7 +14694,7 @@ 38: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 38: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 38: Test timeout computed to be: 1500 - 36/229 Test #37: test_cifspacegroup_6 ............. Passed 2.09 sec + 35/229 Test #38: test_cifspacegroup_7 ............. Passed 4.00 sec test 39 Start 39: test_cifspacegroup_8 @@ -14686,7 +14704,7 @@ 39: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 39: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 39: Test timeout computed to be: 1500 - 37/229 Test #38: test_cifspacegroup_7 ............. Passed 1.74 sec + 36/229 Test #39: test_cifspacegroup_8 ............. Passed 4.52 sec test 40 Start 40: test_cifspacegroup_9 @@ -14696,7 +14714,8 @@ 40: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 40: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 40: Test timeout computed to be: 1500 - 38/229 Test #39: test_cifspacegroup_8 ............. Passed 2.00 sec +18: 137 + 37/229 Test #40: test_cifspacegroup_9 ............. Passed 4.31 sec test 41 Start 41: test_cifspacegroup_10 @@ -14706,7 +14725,8 @@ 41: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 41: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 41: Test timeout computed to be: 1500 - 39/229 Test #40: test_cifspacegroup_9 ............. Passed 2.18 sec +17: /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr + 38/229 Test #41: test_cifspacegroup_10 ............ Passed 3.82 sec test 42 Start 42: test_cifspacegroup_11 @@ -14716,7 +14736,7 @@ 42: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 42: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 42: Test timeout computed to be: 1500 - 40/229 Test #41: test_cifspacegroup_10 ............ Passed 2.62 sec + 39/229 Test #42: test_cifspacegroup_11 ............ Passed 4.03 sec test 43 Start 43: test_cifspacegroup_12 @@ -14726,7 +14746,7 @@ 43: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 43: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 43: Test timeout computed to be: 1500 - 41/229 Test #42: test_cifspacegroup_11 ............ Passed 1.86 sec + 40/229 Test #43: test_cifspacegroup_12 ............ Passed 4.14 sec test 44 Start 44: test_cifspacegroup_13 @@ -14736,7 +14756,7 @@ 44: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 44: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 44: Test timeout computed to be: 1500 - 42/229 Test #44: test_cifspacegroup_13 ............ Passed 0.50 sec + 41/229 Test #44: test_cifspacegroup_13 ............ Passed 1.11 sec test 45 Start 45: test_cistrans_1 @@ -14746,7 +14766,7 @@ 45: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 45: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 45: Test timeout computed to be: 1500 - 43/229 Test #45: test_cistrans_1 .................. Passed 0.03 sec + 42/229 Test #45: test_cistrans_1 .................. Passed 0.08 sec test 46 Start 46: test_cistrans_2 @@ -14756,7 +14776,7 @@ 46: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 46: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 46: Test timeout computed to be: 1500 - 44/229 Test #46: test_cistrans_2 .................. Passed 0.03 sec + 43/229 Test #46: test_cistrans_2 .................. Passed 0.10 sec test 47 Start 47: test_cistrans_3 @@ -14775,7 +14795,7 @@ 47: ============================== 47: *** Open Babel Error in SetConfig 47: OBCisTransStereo::SetConfig : found 0 reference ids, should be 4. - 45/229 Test #47: test_cistrans_3 .................. Passed 0.03 sec + 44/229 Test #47: test_cistrans_3 .................. Passed 0.12 sec test 48 Start 48: test_cistrans_4 @@ -14785,7 +14805,7 @@ 48: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 48: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 48: Test timeout computed to be: 1500 - 46/229 Test #48: test_cistrans_4 .................. Passed 0.04 sec + 45/229 Test #48: test_cistrans_4 .................. Passed 0.07 sec test 49 Start 49: test_cistrans_5 @@ -14795,7 +14815,7 @@ 49: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 49: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 49: Test timeout computed to be: 1500 - 47/229 Test #49: test_cistrans_5 .................. Passed 0.03 sec + 46/229 Test #49: test_cistrans_5 .................. Passed 0.08 sec test 50 Start 50: test_cistrans_6 @@ -14805,7 +14825,7 @@ 50: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 50: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 50: Test timeout computed to be: 1500 - 48/229 Test #50: test_cistrans_6 .................. Passed 0.17 sec + 47/229 Test #50: test_cistrans_6 .................. Passed 0.56 sec test 51 Start 51: test_cistrans_7 @@ -14815,7 +14835,7 @@ 51: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 51: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 51: Test timeout computed to be: 1500 - 49/229 Test #51: test_cistrans_7 .................. Passed 0.15 sec + 48/229 Test #51: test_cistrans_7 .................. Passed 0.61 sec test 52 Start 52: test_cistrans_8 @@ -14828,7 +14848,7 @@ 52: ============================== 52: *** Open Babel Information in IsOnSameAtom 52: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. - 50/229 Test #52: test_cistrans_8 .................. Passed 0.19 sec + 49/229 Test #52: test_cistrans_8 .................. Passed 0.53 sec test 53 Start 53: test_cistrans_9 @@ -14838,7 +14858,10 @@ 53: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 53: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 53: Test timeout computed to be: 1500 - 51/229 Test #43: test_cifspacegroup_12 ............ Passed 2.01 sec +53: ============================== +53: *** Open Babel Information in IsOnSameAtom +53: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. + 50/229 Test #53: test_cistrans_9 .................. Passed 0.66 sec test 54 Start 54: test_conversion_1 @@ -14861,7 +14884,7 @@ 54: ok 6 54: ok 7 54: ok 8 - 52/229 Test #54: test_conversion_1 ................ Passed 0.22 sec + 51/229 Test #54: test_conversion_1 ................ Passed 0.58 sec test 55 Start 55: test_graphsym_1 @@ -14871,21 +14894,7 @@ 55: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 55: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 55: Test timeout computed to be: 1500 -53: ============================== -53: *** Open Babel Information in IsOnSameAtom -53: OBCisTransStereo::IsOnSameAtom : Atoms with id1 & id2 don't exist, must be a (deleted) hydrogens. - 53/229 Test #53: test_cistrans_9 .................. Passed 0.28 sec -test 56 - Start 56: test_graphsym_2 - -56: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "2" -56: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -56: Environment variables: -56: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -56: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -56: Test timeout computed to be: 1500 55: Testing generic smiles <-> canonical smiles -56: Testing generic smiles <-> canonical smiles 55: smiles: C[C@H](O)N 55: mol1.NumAtoms = 4 55: canSmiles: C[C@H](O)N @@ -14983,8 +14992,24 @@ 55: mol2.NumAtoms = 11 55: . 55: + 52/229 Test #55: test_graphsym_1 .................. Passed 0.61 sec +test 56 + Start 56: test_graphsym_2 + +56: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "2" +56: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +56: Environment variables: +56: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +56: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +56: Test timeout computed to be: 1500 +56: Testing generic smiles <-> canonical smiles 56: smiles: Cc1cn(c(=O)[nH]c1=O)[C@H]1C[C@@H]([C@H](O1)CNCc1ccccc1)O - 54/229 Test #55: test_graphsym_1 .................. Passed 0.35 sec +56: mol1.NumAtoms = 24 +56: canSmiles: O[C@H]1C[C@@H](O[C@@H]1CNCc1ccccc1)n1cc(C)c(=O)[nH]c1=O +56: mol2.NumAtoms = 24 +56: . +56: + 53/229 Test #56: test_graphsym_2 .................. Passed 0.52 sec test 57 Start 57: test_graphsym_3 @@ -14994,133 +15019,7 @@ 57: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 57: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 57: Test timeout computed to be: 1500 -56: mol1.NumAtoms = 24 -56: canSmiles: O[C@H]1C[C@@H](O[C@@H]1CNCc1ccccc1)n1cc(C)c(=O)[nH]c1=O -56: mol2.NumAtoms = 24 -56: . -56: - 55/229 Test #56: test_graphsym_2 .................. Passed 0.35 sec -test 58 - Start 58: test_graphsym_4 - -58: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "4" -58: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -58: Environment variables: -58: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -58: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -58: Test timeout computed to be: 1500 57: stereo/razinger_fig3.mol -58: stereo/razinger_fig7_20.mol -58: 1: 3 -58: 2: 3 -58: 3: 4 -58: 4: 5 -58: 5: 5 -58: 6: 4 -58: 7: 1 -58: 8: 1 -58: 9: 2 -58: 10: 2 -58: stereo/razinger_fig7_21.mol -58: 1: 4 -58: 2: 6 -58: 3: 5 -58: 4: 7 -58: 5: 5 -58: 6: 6 -58: 7: 2 -58: 8: 3 -58: 9: 3 -58: 10: 1 -58: 11: 1 -58: stereo/razinger_fig7_22.mol -58: 1: 2 -58: 2: 2 -58: 3: 2 -58: 4: 2 -58: 5: 1 -58: 6: 1 -58: 7: 1 -58: 8: 1 -58: stereo/razinger_fig7_23.mol -58: 1: 4 -58: 2: 3 -58: 3: 4 -58: 4: 3 -58: 5: 1 -58: 6: 2 -58: 7: 1 -58: 8: 2 -58: stereo/razinger_fig7_24.mol -58: 1: 4 -58: 2: 3 -58: 3: 3 -58: 4: 4 -58: 5: 2 -58: 6: 2 -58: 7: 1 -58: 8: 1 -58: stereo/razinger_fig7_25.mol -58: 1: 2 -58: 2: 3 -58: 3: 4 -58: 4: 2 -58: 5: 3 -58: 6: 3 -58: 7: 4 -58: 8: 4 -58: 9: 1 -58: 10: 4 -58: 11: 1 -58: 12: 1 -58: 13: 2 -58: 14: 3 -58: 15: 2 -58: 16: 1 -58: stereo/razinger_fig7_26.mol -58: 1: 4 -58: 2: 3 -58: 3: 3 -58: 4: 4 -58: 5: 3 -58: 6: 3 -58: 7: 1 -58: 8: 1 -58: 9: 2 -58: 10: 2 -58: 11: 2 -58: 12: 2 -58: stereo/razinger_fig7_27.mol -58: 1: 6 -58: 2: 4 -58: 3: 5 -58: 4: 8 -58: 5: 5 -58: 6: 4 -58: 7: 7 -58: 8: 2 -58: 9: 3 -58: 10: 1 -58: stereo/razinger_fig7_28.mol -58: 1: 2 -58: 2: 3 -58: 3: 2 -58: 4: 3 -58: 5: 2 -58: 6: 3 -58: 7: 1 -58: 8: 1 -58: 9: 1 -58: stereo/razinger_fig7_29.mol -58: 1: 3 -58: 2: 5 -58: 3: 4 -58: 4: 6 -58: 5: 4 -58: 6: 5 -58: 7: 1 -58: 8: 1 -58: 9: 2 57: 1: 1 57: 2: 1 57: 3: 1 @@ -15195,16 +15094,6 @@ 57: 12: 2 57: 13: 1 57: stereo/razinger_fig7_6.mol - 56/229 Test #58: test_graphsym_4 .................. Passed 0.25 sec -test 59 - Start 59: test_graphsym_5 - -59: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "5" -59: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -59: Environment variables: -59: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -59: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -59: Test timeout computed to be: 1500 57: 1: 3 57: 2: 4 57: 3: 3 @@ -15379,19 +15268,138 @@ 57: 7: 1 57: 8: 2 57: 9: 2 - 57/229 Test #57: test_graphsym_3 .................. Passed 0.28 sec -test 60 - Start 60: test_gzip_1 + 54/229 Test #57: test_graphsym_3 .................. Passed 0.57 sec +test 58 + Start 58: test_graphsym_4 -60: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "gziptest" "1" -60: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -60: Environment variables: -60: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -60: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -60: Test timeout computed to be: 1500 +58: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "4" +58: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +58: Environment variables: +58: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +58: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +58: Test timeout computed to be: 1500 +58: stereo/razinger_fig7_20.mol +58: 1: 3 +58: 2: 3 +58: 3: 4 +58: 4: 5 +58: 5: 5 +58: 6: 4 +58: 7: 1 +58: 8: 1 +58: 9: 2 +58: 10: 2 +58: stereo/razinger_fig7_21.mol +58: 1: 4 +58: 2: 6 +58: 3: 5 +58: 4: 7 +58: 5: 5 +58: 6: 6 +58: 7: 2 +58: 8: 3 +58: 9: 3 +58: 10: 1 +58: 11: 1 +58: stereo/razinger_fig7_22.mol +58: 1: 2 +58: 2: 2 +58: 3: 2 +58: 4: 2 +58: 5: 1 +58: 6: 1 +58: 7: 1 +58: 8: 1 +58: stereo/razinger_fig7_23.mol +58: 1: 4 +58: 2: 3 +58: 3: 4 +58: 4: 3 +58: 5: 1 +58: 6: 2 +58: 7: 1 +58: 8: 2 +58: stereo/razinger_fig7_24.mol +58: 1: 4 +58: 2: 3 +58: 3: 3 +58: 4: 4 +58: 5: 2 +58: 6: 2 +58: 7: 1 +58: 8: 1 +58: stereo/razinger_fig7_25.mol +58: 1: 2 +58: 2: 3 +58: 3: 4 +58: 4: 2 +58: 5: 3 +58: 6: 3 +58: 7: 4 +58: 8: 4 +58: 9: 1 +58: 10: 4 +58: 11: 1 +58: 12: 1 +58: 13: 2 +58: 14: 3 +58: 15: 2 +58: 16: 1 +58: stereo/razinger_fig7_26.mol +58: 1: 4 +58: 2: 3 +58: 3: 3 +58: 4: 4 +58: 5: 3 +58: 6: 3 +58: 7: 1 +58: 8: 1 +58: 9: 2 +58: 10: 2 +58: 11: 2 +58: 12: 2 +58: stereo/razinger_fig7_27.mol +58: 1: 6 +58: 2: 4 +58: 3: 5 +58: 4: 8 +58: 5: 5 +58: 6: 4 +58: 7: 7 +58: 8: 2 +58: 9: 3 +58: 10: 1 +58: stereo/razinger_fig7_28.mol +58: 1: 2 +58: 2: 3 +58: 3: 2 +58: 4: 3 +58: 5: 2 +58: 6: 3 +58: 7: 1 +58: 8: 1 +58: 9: 1 +58: stereo/razinger_fig7_29.mol +58: 1: 3 +58: 2: 5 +58: 3: 4 +58: 4: 6 +58: 5: 4 +58: 6: 5 +58: 7: 1 +58: 8: 1 +58: 9: 2 + 55/229 Test #58: test_graphsym_4 .................. Passed 0.53 sec +test 59 + Start 59: test_graphsym_5 + +59: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "graphsymtest" "5" +59: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +59: Environment variables: +59: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +59: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +59: Test timeout computed to be: 1500 59: stereo/razinger_fig7_48.mol -60: -60: # Testing gzip handling... 59: 1: 2 59: 2: 3 59: 3: 3 @@ -15522,7 +15530,19 @@ 59: 10: 1 59: 11: 1 59: 12: 1 - 58/229 Test #59: test_graphsym_5 .................. Passed 0.21 sec + 56/229 Test #59: test_graphsym_5 .................. Passed 0.53 sec +test 60 + Start 60: test_gzip_1 + +60: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "gziptest" "1" +60: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +60: Environment variables: +60: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +60: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +60: Test timeout computed to be: 1500 +60: +60: # Testing gzip handling... + 57/229 Test #60: test_gzip_1 ...................... Passed 2.19 sec test 61 Start 61: test_addh_1 @@ -15637,16 +15657,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bg9_af1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bgg_gco.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bil_0iu.sdf - 59/229 Test #60: test_gzip_1 ...................... Passed 0.85 sec -test 62 - Start 62: test_implicitH_1 - -62: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "implicitHtest" "1" -62: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -62: Environment variables: -62: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -62: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -62: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bim_0qb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1biw_s80.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1bju_gp6.sdf @@ -15713,70 +15723,8 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c86_opa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c88_ota.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8l_bin.sdf -62: Mol#0, Title 2707, Original atoms vs New atoms: 10 vs 10 -62: -62: Mol#1, Title 167, Original atoms vs New atoms: 16 vs 16 -62: -62: Mol#2, Title 281, Original atoms vs New atoms: 2 vs 2 -62: -62: Mol#3, Title 1419, Original atoms vs New atoms: 54 vs 54 -62: -62: Mol#4, Title 1600, Original atoms vs New atoms: 37 vs 37 -62: -62: Mol#5, Title 5081, Original atoms vs New atoms: 38 vs 38 -62: -62: Mol#6, Title 5726, Original atoms vs New atoms: 32 vs 32 -62: -62: Mol#7, Title 9107, Original atoms vs New atoms: 36 vs 36 -62: -62: Mol#8, Title 9550, Original atoms vs New atoms: 5 vs 5 -62: -62: Mol#9, Title 9863, Original atoms vs New atoms: 2 vs 2 -62: -62: Mol#10, Title 14768, Original atoms vs New atoms: 6 vs 6 -62: -62: Mol#11, Title 14857, Original atoms vs New atoms: 18 vs 18 -62: -62: Mol#12, Title 14858, Original atoms vs New atoms: 19 vs 19 -62: -62: Mol#13, Title 19914, Original atoms vs New atoms: 15 vs 15 -62: -62: Mol#14, Title 20438, Original atoms vs New atoms: 19 vs 19 -62: -62: Mol#15, Title 20939, Original atoms vs New atoms: 12 vs 12 -62: -62: Mol#16, Title 20940, Original atoms vs New atoms: 20 vs 20 -62: -62: Mol#17, Title 21316, Original atoms vs New atoms: 19 vs 19 -62: -62: Mol#18, Title 21317, Original atoms vs New atoms: 13 vs 13 -62: -62: Mol#19, Title 21318, Original atoms vs New atoms: 17 vs 17 -62: -62: Mol#20, Title 21857, Original atoms vs New atoms: 15 vs 15 -62: -62: Mol#21, Title 23356, Original atoms vs New atoms: 22 vs 22 -62: -62: Mol#22, Title 23699, Original atoms vs New atoms: 22 vs 22 -62: -62: Mol#23, Title 24261, Original atoms vs New atoms: 3 vs 3 -62: -62: Mol#24, Title 24530, Original atoms vs New atoms: 4 vs 4 -62: -62: Mol#25, Title 24771, Original atoms vs New atoms: 10 vs 10 -62: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c8t_tr1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c97_ict.sdf - 60/229 Test #62: test_implicitH_1 ................. Passed 0.22 sec -test 63 - Start 63: test_lssr_1 - -63: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "1" -63: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -63: Environment variables: -63: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -63: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -63: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9d_hf1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9e_mp1.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 2 N @@ -15785,7 +15733,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1c9y_nva.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ca7_eno.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1caq_dps.sdf -63: Shuffling: aromatics.smi 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cbq_re9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1cci_dmi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1ceb_amh.sdf @@ -15889,16 +15836,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dp2_lpb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dpf_gdp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dpm_ebp.sdf - 61/229 Test #63: test_lssr_1 ...................... Passed 0.55 sec -test 64 - Start 64: test_lssr_2 - -64: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "2" -64: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -64: Environment variables: -64: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -64: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -64: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dqa_mah.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dqo_asg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1drt_pcv.sdf @@ -15910,7 +15847,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvu_dbf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvy_bpd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dvz_ofl.sdf -64: Shuffling: nci.smi 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwv_4ab.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dww_h2b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/1dwx_har.sdf @@ -18147,6 +18083,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghg_a53.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghl_lib.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2ghm_lic.sdf + 58/229 Test #27: test_canonstable_1 ............... Passed 81.78 sec +test 62 + Start 62: test_implicitH_1 + +62: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "implicitHtest" "1" +62: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +62: Environment variables: +62: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +62: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +62: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2giq_nn2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2gir_nn3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2giu_fbr.sdf @@ -18228,8 +18174,70 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdr_4a3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hds_4mb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hdu_f12.sdf +62: Mol#0, Title 2707, Original atoms vs New atoms: 10 vs 10 +62: +62: Mol#1, Title 167, Original atoms vs New atoms: 16 vs 16 +62: +62: Mol#2, Title 281, Original atoms vs New atoms: 2 vs 2 +62: +62: Mol#3, Title 1419, Original atoms vs New atoms: 54 vs 54 +62: +62: Mol#4, Title 1600, Original atoms vs New atoms: 37 vs 37 +62: +62: Mol#5, Title 5081, Original atoms vs New atoms: 38 vs 38 +62: +62: Mol#6, Title 5726, Original atoms vs New atoms: 32 vs 32 +62: +62: Mol#7, Title 9107, Original atoms vs New atoms: 36 vs 36 +62: +62: Mol#8, Title 9550, Original atoms vs New atoms: 5 vs 5 +62: +62: Mol#9, Title 9863, Original atoms vs New atoms: 2 vs 2 +62: +62: Mol#10, Title 14768, Original atoms vs New atoms: 6 vs 6 +62: +62: Mol#11, Title 14857, Original atoms vs New atoms: 18 vs 18 +62: +62: Mol#12, Title 14858, Original atoms vs New atoms: 19 vs 19 +62: +62: Mol#13, Title 19914, Original atoms vs New atoms: 15 vs 15 +62: +62: Mol#14, Title 20438, Original atoms vs New atoms: 19 vs 19 +62: +62: Mol#15, Title 20939, Original atoms vs New atoms: 12 vs 12 +62: +62: Mol#16, Title 20940, Original atoms vs New atoms: 20 vs 20 +62: +62: Mol#17, Title 21316, Original atoms vs New atoms: 19 vs 19 +62: +62: Mol#18, Title 21317, Original atoms vs New atoms: 13 vs 13 +62: +62: Mol#19, Title 21318, Original atoms vs New atoms: 17 vs 17 +62: +62: Mol#20, Title 21857, Original atoms vs New atoms: 15 vs 15 +62: +62: Mol#21, Title 23356, Original atoms vs New atoms: 22 vs 22 +62: +62: Mol#22, Title 23699, Original atoms vs New atoms: 22 vs 22 +62: +62: Mol#23, Title 24261, Original atoms vs New atoms: 3 vs 3 +62: +62: Mol#24, Title 24530, Original atoms vs New atoms: 4 vs 4 +62: +62: Mol#25, Title 24771, Original atoms vs New atoms: 10 vs 10 +62: 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hfk_e4h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hfp_nsi.sdf + 59/229 Test #62: test_implicitH_1 ................. Passed 0.58 sec +test 63 + Start 63: test_lssr_1 + +63: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "1" +63: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +63: Environment variables: +63: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +63: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +63: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hg1_n5o.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hgz_pbf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hha_3tp.sdf @@ -18241,6 +18249,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hk5_1bm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hlv_lik.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hml_pey.sdf +63: Shuffling: aromatics.smi 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmm_an3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmo_3nt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2hmp_211.sdf @@ -18403,6 +18412,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jam_j60.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jau_po4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jav_5z5.sdf + 60/229 Test #63: test_lssr_1 ...................... Passed 1.24 sec +test 64 + Start 64: test_lssr_2 + +64: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "2" +64: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +64: Environment variables: +64: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +64: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +64: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jaw_bvp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jb4_a14.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jb8_hkv.sdf @@ -18414,6 +18433,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jcv_ndp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jdr_l20.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jed_lg8.sdf +64: Shuffling: nci.smi 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jev_nhq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jew_720.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2jey_hlo.sdf @@ -18719,16 +18739,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q96_a18.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2q9f_c3s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbp_527.sdf - 62/229 Test #64: test_lssr_2 ...................... Passed 12.51 sec -test 65 - Start 65: test_lssr_3 - -65: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "3" -65: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -65: Environment variables: -65: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -65: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -65: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbq_4b3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbr_910.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qbs_024.sdf @@ -18736,7 +18746,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qcg_5bu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qcm_jw5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qct_561.sdf -65: Shuffling: attype.00.smi 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qcx_pf1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qdt_i38.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2qe2_452.sdf @@ -18835,6 +18844,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rcw_aai.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rdd_aic.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rdn_1pl.sdf +18: 135 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rdt_2rd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2re8_gsu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2rew_rew.sdf @@ -19510,6 +19520,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zz2_6cn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/2zzu_359.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a0i_aji.sdf +17: /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a29_2t0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a2c_pdy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3a2i_tej.sdf @@ -19573,16 +19584,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apf_bmw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apv_tp0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apw_dp0.sdf - 63/229 Test #65: test_lssr_3 ...................... Passed 3.04 sec -test 66 - Start 66: test_lssr_4 - -66: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "4" -66: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -66: Environment variables: -66: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -66: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -66: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3apx_z80.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aq0_isy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aqa_byh.sdf @@ -19596,7 +19597,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3asx_d99.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3at3_atk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3at4_cck.sdf -66: Shuffling: rings/tetrahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3au9_fom.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aua_f98.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3aun_yr4.sdf @@ -19657,20 +19657,17 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bel_pox.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ben_leh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bet_ctf.sdf -66: Shuffling: rings/cubane.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bfi_ndu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bg8_inh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgb_ljg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgc_ljh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgl_rid.sdf -66: Shuffling: rings/cubane2.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgp_vx1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgq_vx2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgx_mef.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bgz_vx3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bhe_bzn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bhh_5cp.sdf -66: Shuffling: rings/octahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bhm_ab3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bhm_ahe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bhx_bhx.sdf @@ -19680,12 +19677,10 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bi5_dia.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bi6_396.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3biz_61e.sdf -66: Shuffling: rings/bridged1.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bjc_wan.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bk0_cnu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bki_fqx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bkk_kaf.sdf -66: Shuffling: rings/fullerene20.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bkl_kaw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bl1_bl1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bl7_dd1.sdf @@ -19728,7 +19723,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bz9_bl7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3bzu_a21.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c06_14c.sdf -66: Shuffling: rings/fullerene60.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c1k_t15.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c1x_ckk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3c2y_s60.sdf @@ -19753,7 +19747,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cbf_n5f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cbl_stu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cbp_sfg.sdf -17: /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3cbs_r12.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ccb_b2y.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ccc_7ac.sdf @@ -20635,16 +20628,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ipy_b87.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ir7_md1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iro_2cy.sdf - 64/229 Test #66: test_lssr_4 ...................... Passed 5.02 sec -test 67 - Start 67: test_lssr_5 - -67: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "5" -67: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -67: Environment variables: -67: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -67: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -67: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3irx_udr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3is9_ac7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3isj_a8d.sdf @@ -20654,7 +20637,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iu8_t03.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iu9_t07.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iub_fg2.sdf -67: Verify LSSR: rings/tetrahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3iue_fg3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ivc_fg4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ivg_fg5.sdf @@ -20683,14 +20665,8 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpu_ty4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jpv_1dr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3js2_vm1.sdf -67: Verify LSSR: rings/cubane.mdl -67: Verify LSSR: rings/cubane2.mdl -67: Verify LSSR: rings/octahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jsi_wtc.sdf -67: Verify LSSR: rings/bridged1.mdl -67: Verify LSSR: rings/fullerene20.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jsu_ka5.sdf -67: Verify LSSR: rings/fullerene60.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jsw_jar.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jsx_cc2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jtk_x55.sdf @@ -20701,16 +20677,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jwq_via.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jww_ji4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jxw_lxg.sdf - 65/229 Test #67: test_lssr_5 ...................... Passed 0.30 sec -test 68 - Start 68: test_isomorphism_1 - -68: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "1" -68: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -68: Environment variables: -68: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -68: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -68: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jy0_lyg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jy9_jzh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3jya_lwg.sdf @@ -20765,16 +20731,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kck_3kc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kcx_cql.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kcy_hqy.sdf - 66/229 Test #68: test_isomorphism_1 ............... Passed 0.31 sec -test 69 - Start 69: test_isomorphism_2 - -69: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "2" -69: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -69: Environment variables: -69: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -69: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -69: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kds_nhx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kdt_7ha.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kdu_nks.sdf @@ -20789,7 +20745,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kf4_b90.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kf7_l9g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kfa_b91.sdf -69: testIsomorphism2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kfc_61x.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kfj_yen.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kfx_mcy.sdf @@ -20843,19 +20798,8 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kr1_vgd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kr2_et2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3krj_krj.sdf -69: 1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3krl_krl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3krq_3tr.sdf - 67/229 Test #69: test_isomorphism_2 ............... Passed 0.45 sec -test 70 - Start 70: test_isomorphism_3 - -70: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "3" -70: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -70: Environment variables: -70: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -70: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -70: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kry_3kr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ksl_szh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ksq_z96.sdf @@ -20863,7 +20807,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kt0_emn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kv2_nnh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kvi_fah.sdf -70: testIsomorphism3 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kvj_1x5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kvk_6x1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3kvl_7z5.sdf @@ -20909,25 +20852,13 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l30_dbw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l3a_625.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l3l_l3l.sdf -70: 2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l3m_a92.sdf - 68/229 Test #70: test_isomorphism_3 ............... Passed 0.29 sec -test 71 - Start 71: test_isomorphism_4 - -71: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "4" -71: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -71: Environment variables: -71: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -71: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -71: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l3n_lsw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l4t_bj1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l4u_dsk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l4v_ktl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l4x_nr3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l4y_nr4.sdf -71: testIsomorphism4 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l54_lxx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l5p_428.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3l5s_88x.sdf @@ -20957,18 +20888,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lc3_iyx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lc4_lc4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lc5_izx.sdf -71: 2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lcd_bdy.sdf - 69/229 Test #71: test_isomorphism_4 ............... Passed 0.22 sec -test 72 - Start 72: test_isomorphism_5 - -72: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "5" -72: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -72: Environment variables: -72: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -72: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -72: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lce_lce.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lco_lc0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ld4_8nx.sdf @@ -21009,28 +20929,13 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ln0_52b.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lp0_lp7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lp1_lp8.sdf -72: 3 -72: 1 -72: 2 -72: 1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lp2_lp9.sdf - 70/229 Test #72: test_isomorphism_5 ............... Passed 0.22 sec -test 73 - Start 73: test_isomorphism_6 - -73: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "6" -73: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -73: Environment variables: -73: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -73: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -73: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lpb_nvb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lpf_z77.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lpg_z78.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lpt_723.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lpu_976.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lpu_p03.sdf -73: testAutomorphismMask 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lq5_slq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lq8_88z.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3lqs_psz.sdf @@ -21062,33 +20967,12 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m2n_j74.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m2w_l8i.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m2x_bex.sdf -73: 4 -73: 8 -73: 0 1 2 3 4 5 9 8 7 10 11 12 13 -73: 0 1 2 3 4 5 9 8 13 12 11 10 7 -73: 4 3 2 1 0 5 9 8 7 10 11 12 13 -73: 4 3 2 1 0 5 9 8 13 12 11 10 7 -73: 10 7 8 13 12 11 9 2 1 0 5 4 3 -73: 10 7 8 13 12 11 9 2 3 4 5 0 1 -73: 12 13 8 7 10 11 9 2 1 0 5 4 3 -73: 12 13 8 7 10 11 9 2 3 4 5 0 1 - 71/229 Test #73: test_isomorphism_6 ............... Passed 0.19 sec -test 74 - Start 74: test_isomorphism_7 - -74: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "7" -74: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -74: Environment variables: -74: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -74: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -74: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m35_m35.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m3x_js7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m3z_3f5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m42_hgf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m50_ebt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m51_yr1.sdf -74: testAutomorphismMask2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m5c_pa9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m5e_jdr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3m67_e36.sdf @@ -21116,22 +21000,11 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mee_t27.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mf5_hjz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mfh_dtp.sdf - 72/229 Test #74: test_isomorphism_7 ............... Passed 0.18 sec -test 75 - Start 75: test_isomorphism_8 - -75: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "8" -75: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -75: Environment variables: -75: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -75: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -75: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mfv_z70.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mfw_b3u.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mg3_ech.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mhj_m3f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mhl_j71.sdf -75: testAutomorphismPreMapping 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mhm_j75.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mhw_abv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mj1_614.sdf @@ -21178,20 +21051,9 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3msc_24s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mss_ms7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3msx_mgf.sdf -75: 2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mt7_16o.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mt8_17t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mt9_18o.sdf - 73/229 Test #75: test_isomorphism_8 ............... Passed 0.25 sec -test 76 - Start 76: test_isomorphism_9 - -76: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "9" -76: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -76: Environment variables: -76: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -76: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -76: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mta_22o.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mtb_23v.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mtd_25e.sdf @@ -21205,7 +21067,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mvm_39p.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mvr_cm5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mvx_bhz.sdf -76: testIsomorphism9 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mvz_bhn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mw1_mih.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3mwi_b25.sdf @@ -21269,16 +21130,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nca_tr2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ncz_3nc.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nd7_pny.sdf - 74/229 Test #76: test_isomorphism_9 ............... Passed 0.27 sec -test 77 - Start 77: test_multicml_1 - -77: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "multicmltest" "1" -77: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -77: Environment variables: -77: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -77: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -77: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ndm_3nd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3neo_g24.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nf6_imv.sdf @@ -21292,8 +21143,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhj_a2z.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhk_vap.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhl_ytr.sdf -77: -77: # Testing handling of multi-molecule cml files... 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhp_hgz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhr_rzw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nhu_m42.sdf @@ -21351,16 +21200,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nw2_mpw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nw5_lgx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nw6_lgw.sdf - 75/229 Test #77: test_multicml_1 .................. Passed 0.36 sec -test 78 - Start 78: test_periodic_1 - -78: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "1" -78: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -78: Environment variables: -78: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -78: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -78: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nw7_lgv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nw9_637.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nwb_659.sdf @@ -21371,16 +21210,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nxt_d2e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nxv_d2f.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nxx_d2d.sdf - 76/229 Test #78: test_periodic_1 .................. Passed 0.05 sec -test 79 - Start 79: test_periodic_2 - -79: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "2" -79: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -79: Environment variables: -79: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -79: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -79: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nxy_d2h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ny4_smx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ny6_v30.sdf @@ -21391,16 +21220,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nyx_tz1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nz1_3ny.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nz6_d2j.sdf - 77/229 Test #79: test_periodic_2 .................. Passed 0.05 sec -test 80 - Start 80: test_periodic_3 - -80: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "3" -80: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -80: Environment variables: -80: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -80: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -80: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nz9_d2k.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nzb_d2n.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3nzc_d2o.sdf @@ -21471,16 +21290,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oe8_itd.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oel_dgl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oem_oem.sdf - 78/229 Test #80: test_periodic_3 .................. Passed 0.31 sec -test 81 - Start 81: test_periodic_4 - -81: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "4" -81: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -81: Environment variables: -81: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -81: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -81: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ogq_ab1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ogt_fmv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ohl_ohl.sdf @@ -21493,16 +21302,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oju_ssj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3okh_okh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oki_oki.sdf - 79/229 Test #81: test_periodic_4 .................. Passed 0.06 sec -test 82 - Start 82: test_regressions_1 - -82: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1" -82: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -82: Environment variables: -82: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -82: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -82: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3oku_vz4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3ol5_saw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3olf_olf.sdf @@ -22477,6 +22276,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vrw_ys5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vrz_vrz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs0_vs0.sdf + 61/229 Test #64: test_lssr_2 ...................... Passed 26.56 sec +test 65 + Start 65: test_lssr_3 + +65: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "3" +65: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +65: Environment variables: +65: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +65: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +65: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs1_vsa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs2_vsb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vs3_vse.sdf @@ -22488,6 +22297,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vsp_ek8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vsw_r31.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vsx_r32.sdf +65: Shuffling: attype.00.smi 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vt3_vdx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vt5_yi2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/3vt6_5yi.sdf @@ -23901,6 +23711,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ga3_4ga.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gae_fob.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gav_uq2.sdf + 62/229 Test #65: test_lssr_3 ...................... Passed 8.71 sec +test 66 + Start 66: test_lssr_4 + +66: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "4" +66: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +66: Environment variables: +66: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +66: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +66: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gb1_0lp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gb2_0lq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gb9_0wr.sdf @@ -23911,6 +23731,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gdy_0x1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ge4_0ke.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ge7_0k5.sdf +66: Shuffling: rings/tetrahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ge8_0wu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ge9_0l0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4geb_0ld.sdf @@ -23988,6 +23809,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gue_qct.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gui_qic.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4guw_lp5.sdf +66: Shuffling: rings/cubane.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4guy_klj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gv0_8me.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gv1_0xz.sdf @@ -23999,6 +23821,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gw8_3ra.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gxm_0wv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gxs_0ys.sdf +66: Shuffling: rings/cubane2.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4gyz_d5m.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h0z_amu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h1e_10j.sdf @@ -24012,6 +23835,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h2t_g5a.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h2v_h2v.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h30_0zd.sdf +66: Shuffling: rings/octahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h38_0yx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h3a_0yy.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h3c_0yz.sdf @@ -24023,11 +23847,13 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h49_l29.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h4c_10d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h4d_10e.sdf +66: Shuffling: rings/bridged1.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h4e_10g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h4m_494.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h4o_506.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h55_bdr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h58_10z.sdf +66: Shuffling: rings/fullerene20.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h5e_ipr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h5w_bet.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4h6o_nee.sdf @@ -24112,6 +23938,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hur_aco.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hus_vir.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hv3_19l.sdf +66: Shuffling: rings/fullerene60.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hv7_19j.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hva_4hv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4hvb_19p.sdf @@ -25055,7 +24882,6 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n65_aqn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n6y_2hv.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n6z_2hw.sdf -17: /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n70_2hx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4n73_coh.sdf 61: Hydrogens added when already greater than MaxBonds 5 vs 4 for atom 5 N @@ -25458,12 +25284,23 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4puu_2wr.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4puw_2wq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4puz_cg9.sdf + 63/229 Test #66: test_lssr_4 ...................... Passed 10.03 sec +test 67 + Start 67: test_lssr_5 + +67: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "lssrtest" "5" +67: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +67: Environment variables: +67: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +67: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +67: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pv0_cg4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pv5_cbw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pv7_cjp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pvg_2wt.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pvx_ys1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pvy_jd1.sdf +67: Verify LSSR: rings/tetrahedron.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pwf_pwf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pwi_roa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pwj_30z.sdf @@ -25472,6 +25309,12 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4px3_2wx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4px5_2wz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4px6_2x6.sdf +67: Verify LSSR: rings/cubane.mdl +67: Verify LSSR: rings/cubane2.mdl +67: Verify LSSR: rings/octahedron.mdl +67: Verify LSSR: rings/bridged1.mdl +67: Verify LSSR: rings/fullerene20.mdl +67: Verify LSSR: rings/fullerene60.mdl 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pxk_lfa.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pxs_2y6.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pxz_6ad.sdf @@ -25480,6 +25323,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4py2_43e.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4py4_xl2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pya_2x3.sdf + 64/229 Test #67: test_lssr_5 ...................... Passed 0.21 sec +test 68 + Start 68: test_isomorphism_1 + +68: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "1" +68: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +68: Environment variables: +68: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +68: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +68: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pyl_tcw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pyq_2x1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4pyv_2xf.sdf @@ -25516,6 +25369,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4q5v_2ze.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4q7b_2yz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4q7n_2zo.sdf + 65/229 Test #68: test_isomorphism_1 ............... Passed 0.23 sec +test 69 + Start 69: test_isomorphism_2 + +69: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "2" +69: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +69: Environment variables: +69: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +69: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +69: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4q8b_sxx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4q8e_0kx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4q8o_ckr.sdf @@ -25530,6 +25393,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qa0_shh.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qaa_kk1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qab_kk2.sdf +69: testIsomorphism2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qac_kk3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qag_f95.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qb8_1te.sdf @@ -25601,11 +25465,22 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qp2_36r.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qp3_36q.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qp4_36o.sdf +69: 1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qp7_363.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qp8_362.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qp9_35x.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qpa_35w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qpf_39l.sdf + 66/229 Test #69: test_isomorphism_2 ............... Passed 0.62 sec +test 70 + Start 70: test_isomorphism_3 + +70: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "3" +70: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +70: Environment variables: +70: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +70: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +70: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qpp_36s.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qqd_36x.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qqe_37f.sdf @@ -25623,6 +25498,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qt1_3c9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qtb_38z.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qte_390.sdf +70: testIsomorphism3 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qvx_3cq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qw9_0g4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4qwa_0g8.sdf @@ -25695,15 +25571,27 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4res_buf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfc_3o1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfm_3p6.sdf +70: 2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfw_3rb.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfy_3ou.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rfz_3ov.sdf + 67/229 Test #70: test_isomorphism_3 ............... Passed 0.65 sec +test 71 + Start 71: test_isomorphism_4 + +71: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "4" +71: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +71: Environment variables: +71: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +71: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +71: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rg0_3p0.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rg2_3oo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rgq_1gp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rhu_3qe.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rhu_45t.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rhx_3qf.sdf +71: testIsomorphism4 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rhy_3qg.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rio_3qx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4riu_3qr.sdf @@ -25739,8 +25627,19 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rn2_l7g.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rn6_15u.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rnq_a4s.sdf +71: 2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpk_3ua.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpl_3uc.sdf + 68/229 Test #71: test_isomorphism_4 ............... Passed 0.43 sec +test 72 + Start 72: test_isomorphism_5 + +72: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "5" +72: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +72: Environment variables: +72: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +72: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +72: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpn_pci.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpo_t6c.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rpq_3uh.sdf @@ -25790,8 +25689,22 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4rzt_40j.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4s0t_40u.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4s0v_suv.sdf +72: 3 +72: 1 +72: 2 +72: 1 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4s15_4d8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4s1g_43t.sdf + 69/229 Test #72: test_isomorphism_5 ............... Passed 0.41 sec +test 73 + Start 73: test_isomorphism_6 + +73: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "6" +73: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +73: Environment variables: +73: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +73: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +73: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4s3d_dpo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4s3f_43w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4sli_cnp.sdf @@ -25806,6 +25719,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tos_355.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tpk_3f9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tpm_35e.sdf +73: testAutomorphismMask 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tpp_35d.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tpt_35h.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4tpw_33r.sdf @@ -25862,12 +25776,33 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u01_39w.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u0j_566.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u0k_744.sdf +73: 4 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u16_3c0.sdf +73: 8 +73: 0 1 2 3 4 5 9 8 7 10 11 12 13 +73: 0 1 2 3 4 5 9 8 13 12 11 10 7 +73: 4 3 2 1 0 5 9 8 7 10 11 12 13 +73: 4 3 2 1 0 5 9 8 13 12 11 10 7 +73: 10 7 8 13 12 11 9 2 1 0 5 4 3 +73: 10 7 8 13 12 11 9 2 3 4 5 0 1 +73: 12 13 8 7 10 11 9 2 1 0 5 4 3 +73: 12 13 8 7 10 11 9 2 3 4 5 0 1 + 70/229 Test #73: test_isomorphism_6 ............... Passed 0.71 sec +test 74 + Start 74: test_isomorphism_7 + +74: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "7" +74: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +74: Environment variables: +74: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +74: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +74: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u2y_rzm.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u2z_fmo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u31_mvp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u3b_3bw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u3d_3bx.sdf +74: testAutomorphismMask2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u41_3c8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u43_3d8.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4u44_3d9.sdf @@ -25921,6 +25856,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ud9_fqi.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ud9_tys.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4udb_cv7.sdf + 71/229 Test #74: test_isomorphism_7 ............... Passed 0.60 sec +test 75 + Start 75: test_isomorphism_8 + +75: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "8" +75: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +75: Environment variables: +75: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +75: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +75: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4udw_n6l.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4uee_la9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4uef_tje.sdf @@ -25933,6 +25878,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ufh_gif.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ufi_agk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ufj_if7.sdf +75: testAutomorphismPreMapping 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ufk_ldu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ufl_dzx.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ufu_2zi.sdf @@ -26001,8 +25947,19 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4ura_lel.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4urk_a82.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4urm_xam.sdf +75: 2 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4uru_6w2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4urv_umk.sdf + 72/229 Test #75: test_isomorphism_8 ............... Passed 0.89 sec +test 76 + Start 76: test_isomorphism_9 + +76: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "isomorphismtest" "9" +76: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +76: Environment variables: +76: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +76: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +76: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4urw_dxo.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4urx_fk1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4urx_hxy.sdf @@ -26011,6 +25968,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4usf_6ui.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4utr_gua.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4utu_lry.sdf +76: testIsomorphism9 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4utv_fsl.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4utw_rfw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4utx_3np.sdf @@ -26080,7 +26038,19 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4w6e_3j5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4w7p_3j7.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4w8d_3ja.sdf + 73/229 Test #76: test_isomorphism_9 ............... Passed 0.74 sec +test 77 + Start 77: test_multicml_1 + +77: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "multicmltest" "1" +77: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +77: Environment variables: +77: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +77: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +77: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4w8e_3jb.sdf +77: +77: # Testing handling of multi-molecule cml files... 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4w93_3l9.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4w9o_3jq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4w9p_3jr.sdf @@ -26119,6 +26089,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wki_3pw.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wko_hce.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wkp_3qa.sdf + 74/229 Test #77: test_multicml_1 .................. Passed 0.43 sec +test 78 + Start 78: test_periodic_1 + +78: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "1" +78: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +78: Environment variables: +78: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +78: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +78: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wkv_3qk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wlb_3qq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wlk_3ql.sdf @@ -26131,6 +26111,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wno_3rf.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wnp_3rj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wns_3rl.sdf + 75/229 Test #78: test_periodic_1 .................. Passed 0.12 sec +test 79 + Start 79: test_periodic_2 + +79: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "2" +79: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +79: Environment variables: +79: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +79: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +79: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wnt_ajn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wnu_qdn.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wnv_qi9.sdf @@ -26144,6 +26134,16 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wpl_ura.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wpn_3st.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wq3_3su.sdf + 76/229 Test #79: test_periodic_2 .................. Passed 0.11 sec +test 80 + Start 80: test_periodic_3 + +80: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "3" +80: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +80: Environment variables: +80: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +80: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +80: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wq6_3tq.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wqj_36y.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4wqp_3sx.sdf @@ -26226,12 +26226,32 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x6y_s94.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x7h_3z2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x7i_3ys.sdf + 77/229 Test #80: test_periodic_3 .................. Passed 0.69 sec +test 81 + Start 81: test_periodic_4 + +81: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "periodictest" "4" +81: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +81: Environment variables: +81: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +81: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +81: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x7j_3z1.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x7k_3z3.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x7l_3z4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x7n_3z5.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x7x_3zp.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x86_cps.sdf + 78/229 Test #81: test_periodic_4 .................. Passed 0.10 sec +test 82 + Start 82: test_regressions_1 + +82: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "regressionstest" "1" +82: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +82: Environment variables: +82: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +82: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +82: Test timeout computed to be: 1500 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x8c_3yz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x8e_avj.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4x8g_3z0.sdf @@ -26325,6 +26345,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xz4_456.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xzh_48i.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xzk_ag2.sdf +18: 134 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4xzl_f49.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y0p_te4.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4y0q_px9.sdf @@ -26614,6 +26635,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zeg_052.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zfc_gcz.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zfi_4nj.sdf +17: /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zfl_4nk.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zg6_4ny.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/4zg7_4o0.sdf @@ -29887,7 +29909,7 @@ 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/966c_rs2.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9rsa_adu.sdf 61: /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/../pdb_ligands_sdf/9xim_xls.sdf - 80/229 Test #61: test_addh_1 ...................... Passed 65.38 sec + 79/229 Test #61: test_addh_1 ...................... Passed 96.69 sec test 83 Start 83: test_regressions_221 @@ -29897,15 +29919,19 @@ 83: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 83: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 83: Test timeout computed to be: 1500 -17: /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr -17: /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr -82: terminate called after throwing an instance of 'std::bad_alloc' -82: what(): std::bad_alloc - 81/229 Test #82: test_regressions_1 ...............Subprocess aborted***Exception: 139.43 sec -terminate called after throwing an instance of 'std::bad_alloc' - what(): std::bad_alloc - +18: 133 +17: /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr +18: 129 +17: /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr +18: 126 +17: /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr +18: 123 +17: /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr +18: Ethanol +17: /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr +18: Dimethyl Ether +17: /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr + 80/229 Test #18: test_builder_2 ................... Passed 536.18 sec test 84 Start 84: test_regressions_222 @@ -29915,7 +29941,7 @@ 84: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 84: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 84: Test timeout computed to be: 1500 - 82/229 Test #84: test_regressions_222 ............. Passed 0.32 sec + 81/229 Test #84: test_regressions_222 ............. Passed 0.54 sec test 85 Start 85: test_regressions_223 @@ -29925,7 +29951,7 @@ 85: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 85: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 85: Test timeout computed to be: 1500 - 83/229 Test #85: test_regressions_223 ............. Passed 0.19 sec + 82/229 Test #85: test_regressions_223 ............. Passed 0.72 sec test 86 Start 86: test_regressions_224 @@ -29935,7 +29961,7 @@ 86: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 86: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 86: Test timeout computed to be: 1500 - 84/229 Test #86: test_regressions_224 ............. Passed 0.25 sec + 83/229 Test #86: test_regressions_224 ............. Passed 0.74 sec test 87 Start 87: test_regressions_225 @@ -29945,7 +29971,7 @@ 87: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 87: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 87: Test timeout computed to be: 1500 - 85/229 Test #87: test_regressions_225 ............. Passed 0.32 sec + 84/229 Test #87: test_regressions_225 ............. Passed 0.78 sec test 88 Start 88: test_regressions_226 @@ -30063,7 +30089,7 @@ 88: 23 c1cnccc1 --> c1cnccc1 (c1cnccc1) 88: 24 c1c[nH]cc1 --> c1cncc1 (c1cncc1) 88: 25 F[I]F --> FIF (FIF) - 86/229 Test #88: test_regressions_226 ............. Passed 0.34 sec + 85/229 Test #88: test_regressions_226 ............. Passed 0.61 sec test 89 Start 89: test_regressions_227 @@ -30073,7 +30099,7 @@ 89: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 89: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 89: Test timeout computed to be: 1500 - 87/229 Test #89: test_regressions_227 ............. Passed 0.17 sec + 86/229 Test #89: test_regressions_227 ............. Passed 0.73 sec test 90 Start 90: test_regressions_228 @@ -30083,7 +30109,7 @@ 90: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 90: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 90: Test timeout computed to be: 1500 - 88/229 Test #90: test_regressions_228 ............. Passed 0.23 sec + 87/229 Test #90: test_regressions_228 ............. Passed 0.69 sec test 91 Start 91: test_regressions_240 @@ -30093,7 +30119,7 @@ 91: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 91: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 91: Test timeout computed to be: 1500 - 89/229 Test #91: test_regressions_240 ............. Passed 0.22 sec + 88/229 Test #91: test_regressions_240 ............. Passed 0.60 sec test 92 Start 92: test_regressions_241 @@ -30103,7 +30129,7 @@ 92: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 92: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 92: Test timeout computed to be: 1500 - 90/229 Test #92: test_regressions_241 ............. Passed 0.16 sec + 89/229 Test #92: test_regressions_241 ............. Passed 0.65 sec test 93 Start 93: test_regressions_242 @@ -30183,7 +30209,7 @@ 93: According to the PDBQT specification, 93: columns 72-76 should contain charge of the atom 93: but OpenBabel found ' ' (atom 10). - 91/229 Test #93: test_regressions_242 ............. Passed 0.21 sec + 90/229 Test #93: test_regressions_242 ............. Passed 0.84 sec test 94 Start 94: test_regressions_1794 @@ -30193,7 +30219,7 @@ 94: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 94: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 94: Test timeout computed to be: 1500 - 92/229 Test #94: test_regressions_1794 ............ Passed 0.16 sec + 91/229 Test #94: test_regressions_1794 ............ Passed 0.54 sec test 95 Start 95: test_regressions_2111 @@ -30206,7 +30232,7 @@ 95: ============================== 95: *** Open Babel Warning in InChI code 95: #1 :Omitted undefined stereo - 93/229 Test #95: test_regressions_2111 ............ Passed 0.16 sec + 92/229 Test #95: test_regressions_2111 ............ Passed 0.66 sec test 96 Start 96: test_rotor_1 @@ -30216,7 +30242,7 @@ 96: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 96: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 96: Test timeout computed to be: 1500 - 94/229 Test #96: test_rotor_1 ..................... Passed 0.03 sec + 93/229 Test #96: test_rotor_1 ..................... Passed 0.06 sec test 97 Start 97: test_rotor_2 @@ -30226,7 +30252,7 @@ 97: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 97: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 97: Test timeout computed to be: 1500 - 95/229 Test #97: test_rotor_2 ..................... Passed 0.15 sec + 94/229 Test #97: test_rotor_2 ..................... Passed 0.50 sec test 98 Start 98: test_rotor_3 @@ -30236,7 +30262,7 @@ 98: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 98: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 98: Test timeout computed to be: 1500 - 96/229 Test #98: test_rotor_3 ..................... Passed 0.15 sec + 95/229 Test #98: test_rotor_3 ..................... Passed 0.55 sec test 99 Start 99: test_rotor_4 @@ -30246,7 +30272,7 @@ 99: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 99: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 99: Test timeout computed to be: 1500 - 97/229 Test #99: test_rotor_4 ..................... Passed 0.20 sec + 96/229 Test #99: test_rotor_4 ..................... Passed 0.73 sec test 100 Start 100: test_shuffle_1 @@ -30759,7 +30785,7 @@ 100: ==================== end doRoundtrip ========================= 100: ==================== start doRoundtrip ========================= 100: ==================== end doRoundtrip ========================= - 98/229 Test #100: test_shuffle_1 ................... Passed 1.35 sec + 97/229 Test #100: test_shuffle_1 ................... Passed 4.28 sec test 101 Start 101: test_shuffle_2 @@ -31557,7 +31583,7 @@ 101: ref = C1CCC2C(C1)CC1(C2)CCC1 101: ==================== start doRoundtrip ========================= 101: ==================== end doRoundtrip ========================= - 99/229 Test #101: test_shuffle_2 ................... Passed 1.35 sec + 98/229 Test #101: test_shuffle_2 ................... Passed 4.95 sec test 102 Start 102: test_shuffle_3 @@ -31859,7 +31885,7 @@ 102: ==================== end doRoundtrip ========================= 102: ==================== start doRoundtrip ========================= 102: ==================== end doRoundtrip ========================= -100/229 Test #102: test_shuffle_3 ................... Passed 0.76 sec + 99/229 Test #102: test_shuffle_3 ................... Passed 1.82 sec test 103 Start 103: test_shuffle_4 @@ -31929,7 +31955,7 @@ 103: ref = CC(C(=C=C(C(F)C)C(F)C)C(F)C)F 103: ==================== start doRoundtrip ========================= 103: ==================== end doRoundtrip ========================= -101/229 Test #103: test_shuffle_4 ................... Passed 0.28 sec +100/229 Test #103: test_shuffle_4 ................... Passed 1.47 sec test 104 Start 104: test_shuffle_5 @@ -32083,7 +32109,7 @@ 104: ref = C/C=C(/[C@@H]1CC[C@H](CC1)C)\[C@@H]1CC[C@@H](CC1)C 104: ==================== start doRoundtrip ========================= 104: ==================== end doRoundtrip ========================= -102/229 Test #104: test_shuffle_5 ................... Passed 0.77 sec +101/229 Test #104: test_shuffle_5 ................... Passed 2.60 sec test 105 Start 105: test_smiles_1 @@ -32124,7 +32150,7 @@ 105: Config with symmetry ids: OBCisTransStereo::Config(begin = 2, end = 3, refs = 1 H 4 H , shape = U) 105: . 105: -103/229 Test #105: test_smiles_1 .................... Passed 0.18 sec +102/229 Test #105: test_smiles_1 .................... Passed 0.73 sec test 106 Start 106: test_smiles_2 @@ -32161,7 +32187,7 @@ 106: Config with symmetry ids: OBSquarePlanarStereo::Config(center = 2, refs = 1 3 4 5 , shape = U) 106: . 106: -104/229 Test #106: test_smiles_2 .................... Passed 0.16 sec +103/229 Test #106: test_smiles_2 .................... Passed 0.66 sec test 107 Start 107: test_smiles_3 @@ -32543,7 +32569,7 @@ 107: 2 = OBTetrahedralStereo::Config(center = 4, viewFrom = 3, refs = H 5 6 , clockwise) 107: . 107: -105/229 Test #107: test_smiles_3 .................... Passed 0.25 sec +104/229 Test #107: test_smiles_3 .................... Passed 0.58 sec test 108 Start 108: test_spectrophore_1 @@ -32553,7 +32579,7 @@ 108: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 108: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 108: Test timeout computed to be: 1500 -106/229 Test #108: test_spectrophore_1 .............. Passed 2.23 sec +105/229 Test #108: test_spectrophore_1 .............. Passed 12.02 sec test 109 Start 109: test_spectrophore_2 @@ -32563,7 +32589,7 @@ 109: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 109: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 109: Test timeout computed to be: 1500 -107/229 Test #109: test_spectrophore_2 .............. Passed 0.15 sec +106/229 Test #109: test_spectrophore_2 .............. Passed 0.70 sec test 110 Start 110: test_spectrophore_3 @@ -32573,7 +32599,7 @@ 110: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 110: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 110: Test timeout computed to be: 1500 -108/229 Test #110: test_spectrophore_3 .............. Passed 0.26 sec +107/229 Test #110: test_spectrophore_3 .............. Passed 0.70 sec test 111 Start 111: test_spectrophore_4 @@ -32583,7 +32609,7 @@ 111: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 111: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 111: Test timeout computed to be: 1500 -109/229 Test #111: test_spectrophore_4 .............. Passed 0.30 sec +108/229 Test #111: test_spectrophore_4 .............. Passed 0.81 sec test 112 Start 112: test_spectrophore_5 @@ -32593,7 +32619,8 @@ 112: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 112: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 112: Test timeout computed to be: 1500 -110/229 Test #112: test_spectrophore_5 .............. Passed 0.10 sec +17: /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr +109/229 Test #112: test_spectrophore_5 .............. Passed 0.75 sec test 113 Start 113: test_squareplanar_1 @@ -32604,7 +32631,7 @@ 113: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 113: Test timeout computed to be: 1500 113: end -111/229 Test #113: test_squareplanar_1 .............. Passed 0.03 sec +110/229 Test #113: test_squareplanar_1 .............. Passed 0.15 sec test 114 Start 114: test_squareplanar_2 @@ -32615,7 +32642,7 @@ 114: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 114: Test timeout computed to be: 1500 114: end -112/229 Test #114: test_squareplanar_2 .............. Passed 0.03 sec +111/229 Test #114: test_squareplanar_2 .............. Passed 0.14 sec test 115 Start 115: test_squareplanar_3 @@ -32630,7 +32657,7 @@ 115: *** Open Babel Error in SetConfig 115: OBSquarePlanarStereo::SetConfig : found 0 reference ids, should be 4. 115: end -113/229 Test #115: test_squareplanar_3 .............. Passed 0.03 sec +112/229 Test #115: test_squareplanar_3 .............. Passed 0.13 sec test 116 Start 116: test_squareplanar_4 @@ -32641,7 +32668,7 @@ 116: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 116: Test timeout computed to be: 1500 116: end -114/229 Test #116: test_squareplanar_4 .............. Passed 0.03 sec +113/229 Test #116: test_squareplanar_4 .............. Passed 0.19 sec test 117 Start 117: test_squareplanar_5 @@ -32652,7 +32679,7 @@ 117: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 117: Test timeout computed to be: 1500 117: end -115/229 Test #117: test_squareplanar_5 .............. Passed 0.03 sec +114/229 Test #117: test_squareplanar_5 .............. Passed 0.04 sec test 118 Start 118: test_stereo_1 @@ -32662,7 +32689,7 @@ 118: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 118: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 118: Test timeout computed to be: 1500 -116/229 Test #118: test_stereo_1 .................... Passed 0.03 sec +115/229 Test #118: test_stereo_1 .................... Passed 0.18 sec test 119 Start 119: test_stereo_2 @@ -32672,7 +32699,7 @@ 119: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 119: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 119: Test timeout computed to be: 1500 -117/229 Test #119: test_stereo_2 .................... Passed 0.03 sec +116/229 Test #119: test_stereo_2 .................... Passed 0.13 sec test 120 Start 120: test_stereo_3 @@ -32682,7 +32709,7 @@ 120: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 120: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 120: Test timeout computed to be: 1500 -118/229 Test #120: test_stereo_3 .................... Passed 0.03 sec +117/229 Test #120: test_stereo_3 .................... Passed 0.16 sec test 121 Start 121: test_stereo_4 @@ -32692,7 +32719,7 @@ 121: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 121: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 121: Test timeout computed to be: 1500 -119/229 Test #121: test_stereo_4 .................... Passed 0.03 sec +118/229 Test #121: test_stereo_4 .................... Passed 0.17 sec test 122 Start 122: test_stereo_5 @@ -32702,7 +32729,7 @@ 122: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 122: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 122: Test timeout computed to be: 1500 -120/229 Test #122: test_stereo_5 .................... Passed 0.02 sec +119/229 Test #122: test_stereo_5 .................... Passed 0.13 sec test 123 Start 123: test_stereo_6 @@ -32748,7 +32775,7 @@ 123: Razinger paper, fig. 1: structure n 123: Razinger paper, fig. 1: structure o 123: Razinger paper, fig. 1: structure p -121/229 Test #123: test_stereo_6 .................... Passed 0.70 sec +120/229 Test #123: test_stereo_6 .................... Passed 3.60 sec test 124 Start 124: test_stereoperception_1 @@ -32760,7 +32787,7 @@ 124: Test timeout computed to be: 1500 124: N[C@H](F)O 124: -122/229 Test #124: test_stereoperception_1 .......... Passed 0.17 sec +121/229 Test #124: test_stereoperception_1 .......... Passed 0.94 sec test 125 Start 125: test_stereoperception_2 @@ -32772,7 +32799,7 @@ 125: Test timeout computed to be: 1500 125: F/C=C/F 125: -123/229 Test #125: test_stereoperception_2 .......... Passed 0.20 sec +122/229 Test #125: test_stereoperception_2 .......... Passed 0.95 sec test 126 Start 126: test_stereoperception_3 @@ -32790,7 +32817,7 @@ 126: 126: FC(Br)Cl 126: -124/229 Test #126: test_stereoperception_3 .......... Passed 0.20 sec +123/229 Test #126: test_stereoperception_3 .......... Passed 0.92 sec test 127 Start 127: test_stereoperception_4 @@ -32800,7 +32827,7 @@ 127: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 127: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 127: Test timeout computed to be: 1500 -125/229 Test #127: test_stereoperception_4 .......... Passed 0.19 sec +124/229 Test #127: test_stereoperception_4 .......... Passed 0.83 sec test 128 Start 128: test_tautomer_1 @@ -32810,7 +32837,7 @@ 128: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 128: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 128: Test timeout computed to be: 1500 -126/229 Test #128: test_tautomer_1 .................. Passed 0.15 sec +125/229 Test #128: test_tautomer_1 .................. Passed 0.93 sec test 129 Start 129: test_tautomer_2 @@ -32820,7 +32847,7 @@ 129: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 129: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 129: Test timeout computed to be: 1500 -127/229 Test #129: test_tautomer_2 .................. Passed 0.24 sec +126/229 Test #129: test_tautomer_2 .................. Passed 1.24 sec test 130 Start 130: test_tautomer_3 @@ -32830,7 +32857,7 @@ 130: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 130: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 130: Test timeout computed to be: 1500 -128/229 Test #130: test_tautomer_3 .................. Passed 0.45 sec +127/229 Test #130: test_tautomer_3 .................. Passed 2.03 sec test 131 Start 131: test_tautomer_4 @@ -32840,7 +32867,7 @@ 131: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 131: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 131: Test timeout computed to be: 1500 -129/229 Test #131: test_tautomer_4 .................. Passed 0.25 sec +128/229 Test #131: test_tautomer_4 .................. Passed 0.93 sec test 132 Start 132: test_tautomer_5 @@ -32850,7 +32877,7 @@ 132: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 132: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 132: Test timeout computed to be: 1500 -130/229 Test #132: test_tautomer_5 .................. Passed 0.32 sec +129/229 Test #132: test_tautomer_5 .................. Passed 0.88 sec test 133 Start 133: test_tautomer_6 @@ -32860,7 +32887,7 @@ 133: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 133: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 133: Test timeout computed to be: 1500 -131/229 Test #133: test_tautomer_6 .................. Passed 0.36 sec +130/229 Test #133: test_tautomer_6 .................. Passed 0.86 sec test 134 Start 134: test_tautomer_7 @@ -32870,8 +32897,7 @@ 134: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 134: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 134: Test timeout computed to be: 1500 -17: /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr -132/229 Test #134: test_tautomer_7 .................. Passed 0.26 sec +131/229 Test #134: test_tautomer_7 .................. Passed 0.90 sec test 135 Start 135: test_tautomer_8 @@ -32881,7 +32907,7 @@ 135: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 135: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 135: Test timeout computed to be: 1500 -133/229 Test #135: test_tautomer_8 .................. Passed 0.32 sec +132/229 Test #135: test_tautomer_8 .................. Passed 0.90 sec test 136 Start 136: test_tautomer_9 @@ -32891,7 +32917,7 @@ 136: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 136: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 136: Test timeout computed to be: 1500 -134/229 Test #136: test_tautomer_9 .................. Passed 0.31 sec +133/229 Test #136: test_tautomer_9 .................. Passed 0.88 sec test 137 Start 137: test_tautomer_10 @@ -32901,7 +32927,7 @@ 137: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 137: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 137: Test timeout computed to be: 1500 -135/229 Test #137: test_tautomer_10 ................. Passed 0.28 sec +134/229 Test #137: test_tautomer_10 ................. Passed 0.91 sec test 138 Start 138: test_tautomer_11 @@ -32911,7 +32937,7 @@ 138: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 138: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 138: Test timeout computed to be: 1500 -136/229 Test #138: test_tautomer_11 ................. Passed 0.27 sec +135/229 Test #138: test_tautomer_11 ................. Passed 0.92 sec test 139 Start 139: test_tautomer_12 @@ -32921,7 +32947,7 @@ 139: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 139: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 139: Test timeout computed to be: 1500 -137/229 Test #139: test_tautomer_12 ................. Passed 0.32 sec +136/229 Test #139: test_tautomer_12 ................. Passed 0.89 sec test 140 Start 140: test_tautomer_13 @@ -32931,7 +32957,7 @@ 140: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 140: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 140: Test timeout computed to be: 1500 -138/229 Test #140: test_tautomer_13 ................. Passed 0.27 sec +137/229 Test #140: test_tautomer_13 ................. Passed 0.88 sec test 141 Start 141: test_tautomer_14 @@ -32941,7 +32967,7 @@ 141: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 141: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 141: Test timeout computed to be: 1500 -139/229 Test #141: test_tautomer_14 ................. Passed 0.23 sec +138/229 Test #141: test_tautomer_14 ................. Passed 0.81 sec test 142 Start 142: test_tautomer_15 @@ -32951,7 +32977,7 @@ 142: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 142: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 142: Test timeout computed to be: 1500 -140/229 Test #142: test_tautomer_15 ................. Passed 0.26 sec +139/229 Test #142: test_tautomer_15 ................. Passed 0.42 sec test 143 Start 143: test_tautomer_16 @@ -32961,7 +32987,7 @@ 143: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 143: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 143: Test timeout computed to be: 1500 -141/229 Test #143: test_tautomer_16 ................. Passed 0.33 sec +140/229 Test #143: test_tautomer_16 ................. Passed 0.33 sec test 144 Start 144: test_tautomer_17 @@ -32971,7 +32997,7 @@ 144: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 144: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 144: Test timeout computed to be: 1500 -142/229 Test #144: test_tautomer_17 ................. Passed 0.33 sec +141/229 Test #144: test_tautomer_17 ................. Passed 0.43 sec test 145 Start 145: test_tautomer_18 @@ -32981,7 +33007,7 @@ 145: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 145: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 145: Test timeout computed to be: 1500 -143/229 Test #145: test_tautomer_18 ................. Passed 0.18 sec +142/229 Test #145: test_tautomer_18 ................. Passed 0.35 sec test 146 Start 146: test_tautomer_19 @@ -32991,7 +33017,7 @@ 146: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 146: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 146: Test timeout computed to be: 1500 -144/229 Test #146: test_tautomer_19 ................. Passed 0.22 sec +143/229 Test #146: test_tautomer_19 ................. Passed 0.36 sec test 147 Start 147: test_tautomer_20 @@ -33001,7 +33027,7 @@ 147: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 147: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 147: Test timeout computed to be: 1500 -145/229 Test #147: test_tautomer_20 ................. Passed 0.16 sec +144/229 Test #147: test_tautomer_20 ................. Passed 0.37 sec test 148 Start 148: test_tautomer_21 @@ -33011,7 +33037,7 @@ 148: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 148: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 148: Test timeout computed to be: 1500 -146/229 Test #148: test_tautomer_21 ................. Passed 0.23 sec +145/229 Test #148: test_tautomer_21 ................. Passed 0.58 sec test 149 Start 149: test_tautomer_22 @@ -33022,7 +33048,7 @@ 149: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 149: Test timeout computed to be: 1500 149: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. -147/229 Test #149: test_tautomer_22 .................Subprocess aborted***Exception: 0.17 sec +146/229 Test #149: test_tautomer_22 .................Subprocess aborted***Exception: 0.45 sec test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. test 150 @@ -33034,7 +33060,7 @@ 150: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 150: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 150: Test timeout computed to be: 1500 -148/229 Test #150: test_tautomer_23 ................. Passed 0.22 sec +147/229 Test #150: test_tautomer_23 ................. Passed 0.81 sec test 151 Start 151: test_tautomer_24 @@ -33044,7 +33070,7 @@ 151: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 151: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 151: Test timeout computed to be: 1500 -149/229 Test #151: test_tautomer_24 ................. Passed 0.15 sec +148/229 Test #151: test_tautomer_24 ................. Passed 0.66 sec test 152 Start 152: test_tautomer_25 @@ -33054,7 +33080,7 @@ 152: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 152: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 152: Test timeout computed to be: 1500 -150/229 Test #152: test_tautomer_25 ................. Passed 0.16 sec +149/229 Test #152: test_tautomer_25 ................. Passed 0.68 sec test 153 Start 153: test_tautomer_26 @@ -33064,7 +33090,7 @@ 153: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 153: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 153: Test timeout computed to be: 1500 -151/229 Test #153: test_tautomer_26 ................. Passed 0.19 sec +150/229 Test #153: test_tautomer_26 ................. Passed 0.51 sec test 154 Start 154: test_tautomer_27 @@ -33075,7 +33101,7 @@ 154: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 154: Test timeout computed to be: 1500 154: test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. -152/229 Test #154: test_tautomer_27 .................Subprocess aborted***Exception: 0.15 sec +151/229 Test #154: test_tautomer_27 .................Subprocess aborted***Exception: 0.57 sec test_runner: ./src/tautomer.cpp:233: void OpenBabel::TautomerImpl::PropagationRAII::assignDonor(OpenBabel::OBAtom*): Assertion `m_hydrogenCounter >= 1' failed. test 155 @@ -33087,7 +33113,7 @@ 155: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 155: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 155: Test timeout computed to be: 1500 -153/229 Test #155: test_tautomer_28 ................. Passed 0.17 sec +152/229 Test #155: test_tautomer_28 ................. Passed 0.61 sec test 156 Start 156: test_tetrahedral_1 @@ -33097,7 +33123,7 @@ 156: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 156: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 156: Test timeout computed to be: 1500 -154/229 Test #156: test_tetrahedral_1 ............... Passed 0.03 sec +153/229 Test #156: test_tetrahedral_1 ............... Passed 0.10 sec test 157 Start 157: test_tetrahedral_2 @@ -33116,7 +33142,7 @@ 157: ============================== 157: *** Open Babel Error in SetConfig 157: OBTetrahedralStereo::SetConfig : found 0 reference ids, should be 3. -155/229 Test #157: test_tetrahedral_2 ............... Passed 0.03 sec +154/229 Test #157: test_tetrahedral_2 ............... Passed 0.05 sec test 158 Start 158: test_tetrahedral_3 @@ -33126,7 +33152,7 @@ 158: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 158: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 158: Test timeout computed to be: 1500 -156/229 Test #158: test_tetrahedral_3 ............... Passed 0.03 sec +155/229 Test #158: test_tetrahedral_3 ............... Passed 0.12 sec test 159 Start 159: test_tetrahedral_4 @@ -33136,7 +33162,7 @@ 159: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 159: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 159: Test timeout computed to be: 1500 -157/229 Test #159: test_tetrahedral_4 ............... Passed 0.03 sec +156/229 Test #159: test_tetrahedral_4 ............... Passed 0.11 sec test 160 Start 160: test_tetrahedral_5 @@ -33149,7 +33175,7 @@ 160: ============================== 160: *** Open Babel Error in ToConfig 160: OBTetraNonPlanarStereo::ToConfig : Invalid from in ConfigType struct. -158/229 Test #160: test_tetrahedral_5 ............... Passed 0.04 sec +157/229 Test #160: test_tetrahedral_5 ............... Passed 0.08 sec test 161 Start 161: test_tetranonplanar_1 @@ -33159,7 +33185,7 @@ 161: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 161: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 161: Test timeout computed to be: 1500 -159/229 Test #161: test_tetranonplanar_1 ............ Passed 0.03 sec +158/229 Test #161: test_tetranonplanar_1 ............ Passed 0.07 sec test 162 Start 162: test_tetraplanar_1 @@ -33169,7 +33195,7 @@ 162: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 162: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 162: Test timeout computed to be: 1500 -160/229 Test #162: test_tetraplanar_1 ............... Passed 0.03 sec +159/229 Test #162: test_tetraplanar_1 ............... Passed 0.08 sec test 163 Start 163: test_uniqueid_1 @@ -33179,7 +33205,7 @@ 163: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 163: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 163: Test timeout computed to be: 1500 -161/229 Test #163: test_uniqueid_1 .................. Passed 0.02 sec +160/229 Test #163: test_uniqueid_1 .................. Passed 0.09 sec test 164 Start 164: test_uniqueid_2 @@ -33189,7 +33215,7 @@ 164: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 164: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 164: Test timeout computed to be: 1500 -162/229 Test #164: test_uniqueid_2 .................. Passed 0.02 sec +161/229 Test #164: test_uniqueid_2 .................. Passed 0.08 sec test 165 Start 165: test_maereader_1 @@ -33199,7 +33225,7 @@ 165: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 165: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 165: Test timeout computed to be: 1500 -163/229 Test #165: test_maereader_1 ................. Passed 0.17 sec +162/229 Test #165: test_maereader_1 ................. Passed 0.59 sec test 166 Start 166: test_maereader_2 @@ -33209,7 +33235,7 @@ 166: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 166: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 166: Test timeout computed to be: 1500 -164/229 Test #166: test_maereader_2 ................. Passed 0.16 sec +163/229 Test #166: test_maereader_2 ................. Passed 0.65 sec test 167 Start 167: test_aromatest_1 @@ -33931,7 +33957,7 @@ 167: ok 708 167: ok 709 167: ok 710 -165/229 Test #167: test_aromatest_1 ................. Passed 0.29 sec +164/229 Test #167: test_aromatest_1 ................. Passed 0.77 sec test 168 Start 168: test_atom_1 @@ -33942,7 +33968,7 @@ 168: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 168: Test timeout computed to be: 1500 168: # Unit tests for OBAtom -166/229 Test #168: test_atom_1 ...................... Passed 0.06 sec +165/229 Test #168: test_atom_1 ...................... Passed 0.10 sec test 169 Start 169: test_atom_2 @@ -33956,7 +33982,7 @@ 169: 0 169: 4294967295 169: ok 3 -167/229 Test #169: test_atom_2 ...................... Passed 0.04 sec +166/229 Test #169: test_atom_2 ...................... Passed 0.08 sec test 170 Start 170: test_atom_3 @@ -33972,7 +33998,7 @@ 170: 200 170: 44 170: ok 4 -168/229 Test #170: test_atom_3 ...................... Passed 0.03 sec +167/229 Test #170: test_atom_3 ...................... Passed 0.09 sec test 171 Start 171: test_atom_4 @@ -33985,7 +34011,7 @@ 171: # Unit tests for OBAtom 171: ok 5 171: ok 6 -169/229 Test #171: test_atom_4 ...................... Passed 0.03 sec +168/229 Test #171: test_atom_4 ...................... Passed 0.06 sec test 172 Start 172: test_bond_1 @@ -33997,7 +34023,7 @@ 172: Test timeout computed to be: 1500 172: # Unit tests for OBBond 172: ok 3 -170/229 Test #172: test_bond_1 ...................... Passed 0.03 sec +169/229 Test #172: test_bond_1 ...................... Passed 0.07 sec test 173 Start 173: test_cansmi_1 @@ -34008,6 +34034,8 @@ 173: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 173: Test timeout computed to be: 1500 173: +82: terminate called after throwing an instance of 'std::length_error' +82: what(): basic_string::_M_create 173: # Testing Canonical SMILES Generation ... 173: ok 1 # number of heavy atoms match 173: ok 2 # number of heavy atoms match @@ -34232,6 +34260,20 @@ 173: ok 221 # number of heavy atoms match 173: ok 222 # number of heavy atoms match 173: ok 223 # number of heavy atoms match +170/229 Test #82: test_regressions_1 ...............Subprocess aborted***Exception: 472.11 sec +terminate called after throwing an instance of 'std::length_error' + what(): basic_string::_M_create + +test 174 + Start 174: test_charge_mmff94_1 + +174: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "charge_mmff94" "1" +174: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +174: Environment variables: +174: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +174: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +174: Test timeout computed to be: 1500 +174: # Testing MMFF94 Charge Model... 173: ok 224 # number of heavy atoms match 173: ok 225 # number of heavy atoms match 173: ok 226 # number of heavy atoms match @@ -34785,246 +34827,6 @@ 173: ok 774 # number of heavy atoms match 173: ok 775 # number of heavy atoms match 173: ok 776 # number of heavy atoms match -173: ok 777 # number of heavy atoms match -173: ok 778 # number of heavy atoms match -173: ok 779 # number of heavy atoms match -173: ok 780 # number of heavy atoms match -173: ok 781 # number of heavy atoms match -173: ok 782 # number of heavy atoms match -173: ok 783 # number of heavy atoms match -173: ok 784 # number of heavy atoms match -173: ok 785 # number of heavy atoms match -173: ok 786 # number of heavy atoms match -173: ok 787 # number of heavy atoms match -173: ok 788 # number of heavy atoms match -173: ok 789 # number of heavy atoms match -173: ok 790 # number of heavy atoms match -173: ok 791 # number of heavy atoms match -173: ok 792 # number of heavy atoms match -173: ok 793 # number of heavy atoms match -173: ok 794 # number of heavy atoms match -173: ok 795 # number of heavy atoms match -173: ok 796 # number of heavy atoms match -173: ok 797 # number of heavy atoms match -173: ok 798 # number of heavy atoms match -173: ok 799 # number of heavy atoms match -173: ok 800 # number of heavy atoms match -173: ok 801 # number of heavy atoms match -173: ok 802 # number of heavy atoms match -173: ok 803 # number of heavy atoms match -173: ok 804 # number of heavy atoms match -173: ok 805 # number of heavy atoms match -173: ok 806 # number of heavy atoms match -173: ok 807 # number of heavy atoms match -173: ok 808 # number of heavy atoms match -173: ok 809 # number of heavy atoms match -173: ok 810 # number of heavy atoms match -173: ok 811 # number of heavy atoms match -173: ok 812 # number of heavy atoms match -173: ok 813 # number of heavy atoms match -173: ok 814 # number of heavy atoms match -173: ok 815 # number of heavy atoms match -173: ok 816 # number of heavy atoms match -173: ok 817 # number of heavy atoms match -173: ok 818 # number of heavy atoms match -173: ok 819 # number of heavy atoms match -173: ok 820 # number of heavy atoms match -173: ok 821 # number of heavy atoms match -173: ok 822 # number of heavy atoms match -173: ok 823 # number of heavy atoms match -173: ok 824 # number of heavy atoms match -173: ok 825 # number of heavy atoms match -173: ok 826 # number of heavy atoms match -173: ok 827 # number of heavy atoms match -173: ok 828 # number of heavy atoms match -173: ok 829 # number of heavy atoms match -173: ok 830 # number of heavy atoms match -173: ok 831 # number of heavy atoms match -173: ok 832 # number of heavy atoms match -173: ok 833 # number of heavy atoms match -173: ok 834 # number of heavy atoms match -173: ok 835 # number of heavy atoms match -173: ok 836 # number of heavy atoms match -173: ok 837 # number of heavy atoms match -173: ok 838 # number of heavy atoms match -173: ok 839 # number of heavy atoms match -173: ok 840 # number of heavy atoms match -173: ok 841 # number of heavy atoms match -173: ok 842 # number of heavy atoms match -173: ok 843 # number of heavy atoms match -173: ok 844 # number of heavy atoms match -173: ok 845 # number of heavy atoms match -173: ok 846 # number of heavy atoms match -173: ok 847 # number of heavy atoms match -173: ok 848 # number of heavy atoms match -173: ok 849 # number of heavy atoms match -173: ok 850 # number of heavy atoms match -173: ok 851 # number of heavy atoms match -173: ok 852 # number of heavy atoms match -173: ok 853 # number of heavy atoms match -173: ok 854 # number of heavy atoms match -173: ok 855 # number of heavy atoms match -173: ok 856 # number of heavy atoms match -173: ok 857 # number of heavy atoms match -173: ok 858 # number of heavy atoms match -173: ok 859 # number of heavy atoms match -173: ok 860 # number of heavy atoms match -173: ok 861 # number of heavy atoms match -173: ok 862 # number of heavy atoms match -173: ok 863 # number of heavy atoms match -173: ok 864 # number of heavy atoms match -173: ok 865 # number of heavy atoms match -173: ok 866 # number of heavy atoms match -173: ok 867 # number of heavy atoms match -173: ok 868 # number of heavy atoms match -173: ok 869 # number of heavy atoms match -173: ok 870 # number of heavy atoms match -173: ok 871 # number of heavy atoms match -173: ok 872 # number of heavy atoms match -173: ok 873 # number of heavy atoms match -173: ok 874 # number of heavy atoms match -173: ok 875 # number of heavy atoms match -173: ok 876 # number of heavy atoms match -173: ok 877 # number of heavy atoms match -173: ok 878 # number of heavy atoms match -173: ok 879 # number of heavy atoms match -173: ok 880 # number of heavy atoms match -173: ok 881 # number of heavy atoms match -173: ok 882 # number of heavy atoms match -173: ok 883 # number of heavy atoms match -173: ok 884 # number of heavy atoms match -173: ok 885 # number of heavy atoms match -173: ok 886 # number of heavy atoms match -173: ok 887 # number of heavy atoms match -173: ok 888 # number of heavy atoms match -173: ok 889 # number of heavy atoms match -173: ok 890 # number of heavy atoms match -173: ok 891 # number of heavy atoms match -173: ok 892 # number of heavy atoms match -173: ok 893 # number of heavy atoms match -173: ok 894 # number of heavy atoms match -173: ok 895 # number of heavy atoms match -173: ok 896 # number of heavy atoms match -173: ok 897 # number of heavy atoms match -173: ok 898 # number of heavy atoms match -173: ok 899 # number of heavy atoms match -173: ok 900 # number of heavy atoms match -173: ok 901 # number of heavy atoms match -173: ok 902 # number of heavy atoms match -173: ok 903 # number of heavy atoms match -173: ok 904 # number of heavy atoms match -173: ok 905 # number of heavy atoms match -173: ok 906 # number of heavy atoms match -173: ok 907 # number of heavy atoms match -173: ok 908 # number of heavy atoms match -173: ok 909 # number of heavy atoms match -173: ok 910 # number of heavy atoms match -173: ok 911 # number of heavy atoms match -173: ok 912 # number of heavy atoms match -173: ok 913 # number of heavy atoms match -173: ok 914 # number of heavy atoms match -173: ok 915 # number of heavy atoms match -173: ok 916 # number of heavy atoms match -173: ok 917 # number of heavy atoms match -173: ok 918 # number of heavy atoms match -173: ok 919 # number of heavy atoms match -173: ok 920 # number of heavy atoms match -173: ok 921 # number of heavy atoms match -173: ok 922 # number of heavy atoms match -173: ok 923 # number of heavy atoms match -173: ok 924 # number of heavy atoms match -173: ok 925 # number of heavy atoms match -173: ok 926 # number of heavy atoms match -173: ok 927 # number of heavy atoms match -173: ok 928 # number of heavy atoms match -173: ok 929 # number of heavy atoms match -173: ok 930 # number of heavy atoms match -173: ok 931 # number of heavy atoms match -173: ok 932 # number of heavy atoms match -173: ok 933 # number of heavy atoms match -173: ok 934 # number of heavy atoms match -173: ok 935 # number of heavy atoms match -173: ok 936 # number of heavy atoms match -173: ok 937 # number of heavy atoms match -173: ok 938 # number of heavy atoms match -173: ok 939 # number of heavy atoms match -173: ok 940 # number of heavy atoms match -173: ok 941 # number of heavy atoms match -173: ok 942 # number of heavy atoms match -173: ok 943 # number of heavy atoms match -173: ok 944 # number of heavy atoms match -173: ok 945 # number of heavy atoms match -173: ok 946 # number of heavy atoms match -173: ok 947 # number of heavy atoms match -173: ok 948 # number of heavy atoms match -173: ok 949 # number of heavy atoms match -173: ok 950 # number of heavy atoms match -173: ok 951 # number of heavy atoms match -173: ok 952 # number of heavy atoms match -173: ok 953 # number of heavy atoms match -173: ok 954 # number of heavy atoms match -173: ok 955 # number of heavy atoms match -173: ok 956 # number of heavy atoms match -173: ok 957 # number of heavy atoms match -173: ok 958 # number of heavy atoms match -173: ok 959 # number of heavy atoms match -173: ok 960 # number of heavy atoms match -173: ok 961 # number of heavy atoms match -173: ok 962 # number of heavy atoms match -173: ok 963 # number of heavy atoms match -173: ok 964 # number of heavy atoms match -173: ok 965 # number of heavy atoms match -173: ok 966 # number of heavy atoms match -173: ok 967 # number of heavy atoms match -173: ok 968 # number of heavy atoms match -173: ok 969 # number of heavy atoms match -173: ok 970 # number of heavy atoms match -173: ok 971 # number of heavy atoms match -173: ok 972 # number of heavy atoms match -173: ok 973 # number of heavy atoms match -173: ok 974 # number of heavy atoms match -173: ok 975 # number of heavy atoms match -173: ok 976 # number of heavy atoms match -173: ok 977 # number of heavy atoms match -173: ok 978 # number of heavy atoms match -173: ok 979 # number of heavy atoms match -173: ok 980 # number of heavy atoms match -173: ok 981 # number of heavy atoms match -173: ok 982 # number of heavy atoms match -173: ok 983 # number of heavy atoms match -173: ok 984 # number of heavy atoms match -173: ok 985 # number of heavy atoms match -173: ok 986 # number of heavy atoms match -173: ok 987 # number of heavy atoms match -173: ok 988 # number of heavy atoms match -173: ok 989 # number of heavy atoms match -173: ok 990 # number of heavy atoms match -173: ok 991 # number of heavy atoms match -173: ok 992 # number of heavy atoms match -173: ok 993 # number of heavy atoms match -173: ok 994 # number of heavy atoms match -173: ok 995 # number of heavy atoms match -173: ok 996 # number of heavy atoms match -173: ok 997 # number of heavy atoms match -173: ok 998 # number of heavy atoms match -173: ok 999 # number of heavy atoms match -173: ok 1000 # number of heavy atoms match -173: ok 1001 # number of heavy atoms match -173: ok 1002 # number of heavy atoms match -173: ok 1003 # number of heavy atoms match -173: ok 1004 # number of heavy atoms match -173: ok 1005 # number of heavy atoms match -171/229 Test #173: test_cansmi_1 .................... Passed 1.48 sec -test 174 - Start 174: test_charge_mmff94_1 - -174: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "charge_mmff94" "1" -174: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -174: Environment variables: -174: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -174: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -174: Test timeout computed to be: 1500 -174: # Testing MMFF94 Charge Model... 174: ok 1 # dipole 174: ok 2 # charge 174: ok 3 # charge @@ -35652,7 +35454,7 @@ 174: ok 625 # charge 174: ok 626 # charge 174: 1..626 -172/229 Test #174: test_charge_mmff94_1 ............. Passed 0.63 sec +171/229 Test #174: test_charge_mmff94_1 ............. Passed 2.00 sec test 175 Start 175: test_charge_gasteiger_1 @@ -35662,7 +35464,229 @@ 175: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 175: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 175: Test timeout computed to be: 1500 +173: ok 777 # number of heavy atoms match +173: ok 778 # number of heavy atoms match +173: ok 779 # number of heavy atoms match +173: ok 780 # number of heavy atoms match +173: ok 781 # number of heavy atoms match +173: ok 782 # number of heavy atoms match +173: ok 783 # number of heavy atoms match +173: ok 784 # number of heavy atoms match +173: ok 785 # number of heavy atoms match +173: ok 786 # number of heavy atoms match +173: ok 787 # number of heavy atoms match +173: ok 788 # number of heavy atoms match +173: ok 789 # number of heavy atoms match +173: ok 790 # number of heavy atoms match +173: ok 791 # number of heavy atoms match +173: ok 792 # number of heavy atoms match +173: ok 793 # number of heavy atoms match +173: ok 794 # number of heavy atoms match +173: ok 795 # number of heavy atoms match +173: ok 796 # number of heavy atoms match +173: ok 797 # number of heavy atoms match +173: ok 798 # number of heavy atoms match +173: ok 799 # number of heavy atoms match +173: ok 800 # number of heavy atoms match +173: ok 801 # number of heavy atoms match +173: ok 802 # number of heavy atoms match +173: ok 803 # number of heavy atoms match +173: ok 804 # number of heavy atoms match +173: ok 805 # number of heavy atoms match +173: ok 806 # number of heavy atoms match +173: ok 807 # number of heavy atoms match +173: ok 808 # number of heavy atoms match +173: ok 809 # number of heavy atoms match +173: ok 810 # number of heavy atoms match +173: ok 811 # number of heavy atoms match +173: ok 812 # number of heavy atoms match +173: ok 813 # number of heavy atoms match +173: ok 814 # number of heavy atoms match +173: ok 815 # number of heavy atoms match +173: ok 816 # number of heavy atoms match +173: ok 817 # number of heavy atoms match +173: ok 818 # number of heavy atoms match +173: ok 819 # number of heavy atoms match +173: ok 820 # number of heavy atoms match +173: ok 821 # number of heavy atoms match +173: ok 822 # number of heavy atoms match +173: ok 823 # number of heavy atoms match +173: ok 824 # number of heavy atoms match +173: ok 825 # number of heavy atoms match +173: ok 826 # number of heavy atoms match +173: ok 827 # number of heavy atoms match +173: ok 828 # number of heavy atoms match +173: ok 829 # number of heavy atoms match +173: ok 830 # number of heavy atoms match +173: ok 831 # number of heavy atoms match +173: ok 832 # number of heavy atoms match +173: ok 833 # number of heavy atoms match +173: ok 834 # number of heavy atoms match +173: ok 835 # number of heavy atoms match +173: ok 836 # number of heavy atoms match +173: ok 837 # number of heavy atoms match +173: ok 838 # number of heavy atoms match +173: ok 839 # number of heavy atoms match +173: ok 840 # number of heavy atoms match +173: ok 841 # number of heavy atoms match +173: ok 842 # number of heavy atoms match +173: ok 843 # number of heavy atoms match +173: ok 844 # number of heavy atoms match +173: ok 845 # number of heavy atoms match +173: ok 846 # number of heavy atoms match +173: ok 847 # number of heavy atoms match +173: ok 848 # number of heavy atoms match +173: ok 849 # number of heavy atoms match +173: ok 850 # number of heavy atoms match +173: ok 851 # number of heavy atoms match +173: ok 852 # number of heavy atoms match +173: ok 853 # number of heavy atoms match +173: ok 854 # number of heavy atoms match +173: ok 855 # number of heavy atoms match +173: ok 856 # number of heavy atoms match +173: ok 857 # number of heavy atoms match +173: ok 858 # number of heavy atoms match +173: ok 859 # number of heavy atoms match +173: ok 860 # number of heavy atoms match +173: ok 861 # number of heavy atoms match +173: ok 862 # number of heavy atoms match +173: ok 863 # number of heavy atoms match +173: ok 864 # number of heavy atoms match +173: ok 865 # number of heavy atoms match +173: ok 866 # number of heavy atoms match +173: ok 867 # number of heavy atoms match +173: ok 868 # number of heavy atoms match +173: ok 869 # number of heavy atoms match +173: ok 870 # number of heavy atoms match +173: ok 871 # number of heavy atoms match +173: ok 872 # number of heavy atoms match +173: ok 873 # number of heavy atoms match +173: ok 874 # number of heavy atoms match +173: ok 875 # number of heavy atoms match +173: ok 876 # number of heavy atoms match +173: ok 877 # number of heavy atoms match +173: ok 878 # number of heavy atoms match +173: ok 879 # number of heavy atoms match +173: ok 880 # number of heavy atoms match +173: ok 881 # number of heavy atoms match +173: ok 882 # number of heavy atoms match +173: ok 883 # number of heavy atoms match +173: ok 884 # number of heavy atoms match +173: ok 885 # number of heavy atoms match +173: ok 886 # number of heavy atoms match +173: ok 887 # number of heavy atoms match 175: # Testing GASTEIGER Charge Model... +173: ok 888 # number of heavy atoms match +173: ok 889 # number of heavy atoms match +173: ok 890 # number of heavy atoms match +173: ok 891 # number of heavy atoms match +173: ok 892 # number of heavy atoms match +173: ok 893 # number of heavy atoms match +173: ok 894 # number of heavy atoms match +173: ok 895 # number of heavy atoms match +173: ok 896 # number of heavy atoms match +173: ok 897 # number of heavy atoms match +173: ok 898 # number of heavy atoms match +173: ok 899 # number of heavy atoms match +173: ok 900 # number of heavy atoms match +173: ok 901 # number of heavy atoms match +173: ok 902 # number of heavy atoms match +173: ok 903 # number of heavy atoms match +173: ok 904 # number of heavy atoms match +173: ok 905 # number of heavy atoms match +173: ok 906 # number of heavy atoms match +173: ok 907 # number of heavy atoms match +173: ok 908 # number of heavy atoms match +173: ok 909 # number of heavy atoms match +173: ok 910 # number of heavy atoms match +173: ok 911 # number of heavy atoms match +173: ok 912 # number of heavy atoms match +173: ok 913 # number of heavy atoms match +173: ok 914 # number of heavy atoms match +173: ok 915 # number of heavy atoms match +173: ok 916 # number of heavy atoms match +173: ok 917 # number of heavy atoms match +173: ok 918 # number of heavy atoms match +173: ok 919 # number of heavy atoms match +173: ok 920 # number of heavy atoms match +173: ok 921 # number of heavy atoms match +173: ok 922 # number of heavy atoms match +173: ok 923 # number of heavy atoms match +173: ok 924 # number of heavy atoms match +173: ok 925 # number of heavy atoms match +173: ok 926 # number of heavy atoms match +173: ok 927 # number of heavy atoms match +173: ok 928 # number of heavy atoms match +173: ok 929 # number of heavy atoms match +173: ok 930 # number of heavy atoms match +173: ok 931 # number of heavy atoms match +173: ok 932 # number of heavy atoms match +173: ok 933 # number of heavy atoms match +173: ok 934 # number of heavy atoms match +173: ok 935 # number of heavy atoms match +173: ok 936 # number of heavy atoms match +173: ok 937 # number of heavy atoms match +173: ok 938 # number of heavy atoms match +173: ok 939 # number of heavy atoms match +173: ok 940 # number of heavy atoms match +173: ok 941 # number of heavy atoms match +173: ok 942 # number of heavy atoms match +173: ok 943 # number of heavy atoms match +173: ok 944 # number of heavy atoms match +173: ok 945 # number of heavy atoms match +173: ok 946 # number of heavy atoms match +173: ok 947 # number of heavy atoms match +173: ok 948 # number of heavy atoms match +173: ok 949 # number of heavy atoms match +173: ok 950 # number of heavy atoms match +173: ok 951 # number of heavy atoms match +173: ok 952 # number of heavy atoms match +173: ok 953 # number of heavy atoms match +173: ok 954 # number of heavy atoms match +173: ok 955 # number of heavy atoms match +173: ok 956 # number of heavy atoms match +173: ok 957 # number of heavy atoms match +173: ok 958 # number of heavy atoms match +173: ok 959 # number of heavy atoms match +173: ok 960 # number of heavy atoms match +173: ok 961 # number of heavy atoms match +173: ok 962 # number of heavy atoms match +173: ok 963 # number of heavy atoms match +173: ok 964 # number of heavy atoms match +173: ok 965 # number of heavy atoms match +173: ok 966 # number of heavy atoms match +173: ok 967 # number of heavy atoms match +173: ok 968 # number of heavy atoms match +173: ok 969 # number of heavy atoms match +173: ok 970 # number of heavy atoms match +173: ok 971 # number of heavy atoms match +173: ok 972 # number of heavy atoms match +173: ok 973 # number of heavy atoms match +173: ok 974 # number of heavy atoms match +173: ok 975 # number of heavy atoms match +173: ok 976 # number of heavy atoms match +173: ok 977 # number of heavy atoms match +173: ok 978 # number of heavy atoms match +173: ok 979 # number of heavy atoms match +173: ok 980 # number of heavy atoms match +173: ok 981 # number of heavy atoms match +173: ok 982 # number of heavy atoms match +173: ok 983 # number of heavy atoms match +173: ok 984 # number of heavy atoms match +173: ok 985 # number of heavy atoms match +173: ok 986 # number of heavy atoms match +173: ok 987 # number of heavy atoms match +173: ok 988 # number of heavy atoms match +173: ok 989 # number of heavy atoms match +173: ok 990 # number of heavy atoms match +173: ok 991 # number of heavy atoms match +173: ok 992 # number of heavy atoms match +173: ok 993 # number of heavy atoms match +173: ok 994 # number of heavy atoms match +173: ok 995 # number of heavy atoms match +173: ok 996 # number of heavy atoms match +173: ok 997 # number of heavy atoms match +173: ok 998 # number of heavy atoms match 175: ok 1 # dipole 175: ok 2 # charge 175: ok 3 # charge @@ -36289,7 +36313,7 @@ 175: ok 624 # charge 175: ok 625 # charge 175: ok 626 # charge -173/229 Test #175: test_charge_gasteiger_1 .......... Passed 0.43 sec +172/229 Test #175: test_charge_gasteiger_1 .......... Passed 1.06 sec test 176 Start 176: test_datatest_1 @@ -36303,7 +36327,7 @@ 176: 1..2 176: ok 1 176: ok 2 -174/229 Test #176: test_datatest_1 .................. Passed 0.07 sec +173/229 Test #176: test_datatest_1 .................. Passed 0.08 sec test 177 Start 177: test_ffgaff_1 @@ -36495,6 +36519,23 @@ 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.456, -13.791, -0.063) ( 2.456, -13.791, -0.063) ( 0.00, 0.00, 0.00) 177: electro ( 0.375, -0.545, -1.244) ( 0.375, -0.545, -1.244) ( 0.00, 0.00, 0.00) +173: ok 999 # number of heavy atoms match +173: ok 1000 # number of heavy atoms match +173: ok 1001 # number of heavy atoms match +173: ok 1002 # number of heavy atoms match +173: ok 1003 # number of heavy atoms match +173: ok 1004 # number of heavy atoms match +173: ok 1005 # number of heavy atoms match +174/229 Test #173: test_cansmi_1 .................... Passed 5.93 sec +test 178 + Start 178: test_ffghemical_1 + +178: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffghemical" "1" +178: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +178: Environment variables: +178: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +178: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +178: Test timeout computed to be: 1500 177: 26 ( -4.871, -15.773, 15.087) ( -4.869, -15.767, 15.097) ( 0.05, 0.04, 0.07) 177: bond ( -2.603, 5.540, 8.677) ( -2.602, 5.544, 8.687) ( 0.03, 0.07, 0.11) 177: angle ( -3.041, -32.251, 19.671) ( -3.039, -32.249, 19.672) ( 0.06, 0.01, 0.00) @@ -36540,6 +36581,7 @@ 177: 32 ( 8.966, 3.718, -1.249) ( 8.973, 3.727, -1.247) ( 0.08, 0.24, 0.18) 177: bond ( 5.952, 6.761, 1.241) ( 5.959, 6.769, 1.242) ( 0.10, 0.12, 0.02) 177: angle ( 9.189, -7.564, -2.877) ( 9.190, -7.563, -2.875) ( 0.01, 0.01, 0.07) +178: # Testing Ghemical Force Field... 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -6.465, 3.912, 0.042) ( -6.465, 3.912, 0.042) ( 0.00, 0.00, 0.00) @@ -36964,6 +37006,54 @@ 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -1.419, 4.476, 2.574) ( -1.419, 4.476, 2.574) ( 0.00, 0.00, 0.00) 177: electro ( -0.160, 0.228, 0.121) ( -0.160, 0.228, 0.121) ( 0.00, 0.00, 0.00) +178: ok 1 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) +178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) +178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) +178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) +178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) +178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) +178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) +178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) +178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) +178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) +178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) +178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) +178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) +178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) +178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) +178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) +178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) +178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) +178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) +178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) +178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) +178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) +178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) +178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) +178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) +178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) +178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) +178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) +178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) +178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) +178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 12 (-53.944, 73.905, -96.608) (-53.940, 73.910, -96.597) ( 0.01, 0.01, 0.01) 177: bond (-45.198, 63.879, -110.646) (-45.196, 63.883, -110.636) ( 0.00, 0.01, 0.01) 177: angle ( -4.286, 6.292, 5.384) ( -4.284, 6.294, 5.384) ( 0.04, 0.02, 0.01) @@ -37057,6 +37147,50 @@ 177: electro ( 0.186, 0.063, 0.811) ( 0.186, 0.063, 0.811) ( 0.00, 0.00, 0.00) 177: 11 ( 23.100, -113.050, 57.542) ( 23.136, -113.014, 57.549) ( 0.15, 0.03, 0.01) 177: bond (-93.024, -80.287, 13.134) (-92.999, -80.260, 13.137) ( 0.03, 0.03, 0.03) +178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) +178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) +178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) +178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) +178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) +178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) +178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) +178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) +178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) +178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) +178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) +178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) +178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) +178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) +178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) +178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) +178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) +178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) +178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) +178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) +178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) +178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) +178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) +178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) +178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) +178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) +178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) +178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) +178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) +178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) +178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) +178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) +178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) +178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) 177: angle (110.080, -19.203, 59.248) (110.089, -19.195, 59.249) ( 0.01, 0.04, 0.00) 177: torsion ( 4.856, -8.992, -13.058) ( 4.856, -8.992, -13.056) ( 0.00, 0.00, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -37102,60 +37236,528 @@ 177: angle ( 11.473, -19.158, -4.514) ( 11.482, -19.150, -4.513) ( 0.08, 0.04, 0.00) 177: torsion ( 0.986, -0.675, 6.162) ( 0.986, -0.675, 6.167) ( 0.01, 0.00, 0.09) 177: oop ( -0.012, 0.009, -0.074) ( -0.012, 0.009, -0.073) ( 0.00, 0.00, 0.01) -177: vdw (-30.693, -11.779, 1.910) (-30.693, -11.779, 1.910) ( 0.00, 0.00, 0.00) -177: electro ( 0.336, 0.100, -0.410) ( 0.336, 0.100, -0.410) ( 0.00, 0.00, 0.00) -177: 18 (-10.892, 2.830, 3.149) (-10.855, 2.865, 3.156) ( 0.34, 1.22, 0.23) -177: bond (-26.108, 11.489, 3.751) (-26.079, 11.513, 3.752) ( 0.11, 0.21, 0.02) -177: angle ( 17.655, 11.443, -0.386) ( 17.663, 11.452, -0.386) ( 0.05, 0.08, 0.01) -177: torsion ( 0.023, -0.004, 0.922) ( 0.023, -0.004, 0.928) ( 0.00, 0.00, 0.52) -177: oop ( 0.054, -0.057, 0.611) ( 0.054, -0.057, 0.612) ( 0.00, 0.00, 0.05) -177: vdw ( -2.621, -20.472, -1.573) ( -2.621, -20.472, -1.573) ( 0.00, 0.00, 0.00) -177: electro ( 0.104, 0.432, -0.177) ( 0.104, 0.432, -0.177) ( 0.00, 0.00, 0.00) -177: 19 ( -6.706, 41.818, 5.067) ( -6.670, 41.854, 5.074) ( 0.53, 0.09, 0.14) -177: bond ( 14.817, 44.410, 2.107) ( 14.843, 44.438, 2.107) ( 0.18, 0.06, 0.02) -177: angle (-43.553, 13.281, 5.879) (-43.544, 13.290, 5.879) ( 0.02, 0.06, 0.00) -177: torsion ( 0.360, -0.156, 1.756) ( 0.360, -0.156, 1.761) ( 0.00, 0.00, 0.32) -177: oop ( -0.056, 0.054, -0.676) ( -0.056, 0.054, -0.675) ( 0.00, 0.00, 0.05) -177: vdw ( 21.895, -15.986, -3.850) ( 21.895, -15.985, -3.850) ( 0.00, 0.00, 0.00) -177: electro ( -0.168, 0.214, -0.149) ( -0.168, 0.214, -0.149) ( 0.00, 0.00, 0.00) -177: 20 ( 33.861, -14.075, -4.471) ( 33.896, -14.037, -4.464) ( 0.10, 0.27, 0.17) -177: bond (-68.040, 7.618, 7.671) (-68.016, 7.647, 7.672) ( 0.04, 0.38, 0.01) -177: angle ( 76.836, -12.707, -9.348) ( 76.845, -12.699, -9.347) ( 0.01, 0.06, 0.00) -177: torsion ( 0.614, 0.590, 2.084) ( 0.614, 0.590, 2.090) ( 0.00, 0.00, 0.27) -177: oop ( -0.077, 0.050, -0.633) ( -0.077, 0.050, -0.633) ( 0.00, 0.00, 0.04) -177: vdw ( 24.478, -9.518, -4.065) ( 24.478, -9.517, -4.065) ( 0.00, 0.01, 0.00) -177: electro ( 0.052, -0.108, -0.180) ( 0.052, -0.108, -0.180) ( 0.00, 0.00, 0.00) -177: 21 (-75.195, -94.709, -19.957) (-75.167, -94.680, -19.932) ( 0.04, 0.03, 0.13) -177: bond ( 19.062, -134.756, 15.494) ( 19.079, -134.736, 15.511) ( 0.09, 0.02, 0.11) -177: angle (-89.681, 26.976, -66.234) (-89.670, 26.985, -66.227) ( 0.01, 0.03, 0.01) -177: torsion ( -3.611, 9.328, 32.657) ( -3.611, 9.329, 32.658) ( 0.00, 0.00, 0.00) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( -1.154, 3.733, -1.804) ( -1.154, 3.733, -1.804) ( 0.01, 0.00, 0.00) -177: electro ( 0.189, 0.010, -0.070) ( 0.189, 0.010, -0.070) ( 0.00, 0.00, 0.00) -177: 22 (-43.849, 35.946, 22.482) (-43.823, 35.972, 22.509) ( 0.06, 0.07, 0.12) -177: bond ( -1.607, 16.616, 5.991) ( -1.588, 16.634, 6.010) ( 1.16, 0.11, 0.31) -177: angle (-44.070, -0.727, 18.021) (-44.063, -0.719, 18.029) ( 0.02, 0.57, 0.05) -177: torsion ( 0.893, -0.137, 1.141) ( 0.893, -0.137, 1.141) ( 0.01, 0.00, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 0.119, 19.447, -1.705) ( 0.119, 19.448, -1.705) ( 0.00, 0.00, 0.00) -177: electro ( 0.815, 0.747, -0.966) ( 0.815, 0.747, -0.966) ( 0.00, 0.00, 0.00) -177: 23 ( 40.128, 62.376, -18.735) ( 40.155, 62.403, -18.709) ( 0.07, 0.04, 0.14) -177: bond ( 7.688, 25.680, -0.842) ( 7.706, 25.698, -0.823) ( 0.23, 0.07, 1.60) -177: angle ( 45.824, 9.442, -7.751) ( 45.832, 9.449, -7.744) ( 0.02, 0.08, 0.09) -177: torsion ( 1.073, -0.468, 3.006) ( 1.073, -0.468, 3.006) ( 0.01, 0.01, 0.01) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw (-15.139, 27.642, -12.904) (-15.139, 27.642, -12.904) ( 0.00, 0.00, 0.00) -177: electro ( 0.683, 0.081, -0.245) ( 0.683, 0.081, -0.245) ( 0.00, 0.00, 0.00) -177: 24 (-35.350, 24.158, -20.842) (-35.322, 24.186, -20.816) ( 0.08, 0.12, 0.12) -177: bond (-17.074, -20.890, 6.795) (-17.055, -20.874, 6.814) ( 0.11, 0.08, 0.28) -177: angle (-34.211, 74.889, -31.291) (-34.202, 74.900, -31.285) ( 0.03, 0.01, 0.02) -177: torsion ( 0.030, -0.597, -2.797) ( 0.030, -0.597, -2.797) ( 0.00, 0.01, 0.02) -177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -177: vdw ( 15.941, -29.333, 6.141) ( 15.941, -29.332, 6.141) ( 0.00, 0.00, 0.00) -177: electro ( -0.036, 0.090, 0.311) ( -0.036, 0.090, 0.311) ( 0.00, 0.00, 0.00) -177: 25 ( -4.005, -35.757, 9.757) ( -3.978, -35.729, 9.783) ( 0.68, 0.08, 0.27) -177: bond (-19.308, -21.655, 3.878) (-19.290, -21.638, 3.896) ( 0.09, 0.08, 0.48) -177: angle (-12.970, -44.781, 10.202) (-12.962, -44.772, 10.210) ( 0.07, 0.02, 0.08) +178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) +178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) +178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) +178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) +178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) +178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) +178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) +178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) +178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) +178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) +178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) +178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) +178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) +178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) +178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) +178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) +178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) +178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) +178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) +178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) +178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) +178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) +178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) +178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) +178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) +178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) +178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) +178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) +178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) +178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) +178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) +178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) +178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) +178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) +178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) +178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) +178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) +178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) +178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) +178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) +178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) +178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) +178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) +178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) +178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) +178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) +178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) +178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) +178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) +178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) +178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) +178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) +178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) +178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) +178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) +178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) +178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) +178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) +178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) +178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) +178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) +178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) +178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) +178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) +178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) +178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) +178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) +178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) +178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) +177: vdw (-30.693, -11.779, 1.910) (-30.693, -11.779, 1.910) ( 0.00, 0.00, 0.00) +177: electro ( 0.336, 0.100, -0.410) ( 0.336, 0.100, -0.410) ( 0.00, 0.00, 0.00) +177: 18 (-10.892, 2.830, 3.149) (-10.855, 2.865, 3.156) ( 0.34, 1.22, 0.23) +177: bond (-26.108, 11.489, 3.751) (-26.079, 11.513, 3.752) ( 0.11, 0.21, 0.02) +177: angle ( 17.655, 11.443, -0.386) ( 17.663, 11.452, -0.386) ( 0.05, 0.08, 0.01) +177: torsion ( 0.023, -0.004, 0.922) ( 0.023, -0.004, 0.928) ( 0.00, 0.00, 0.52) +177: oop ( 0.054, -0.057, 0.611) ( 0.054, -0.057, 0.612) ( 0.00, 0.00, 0.05) +177: vdw ( -2.621, -20.472, -1.573) ( -2.621, -20.472, -1.573) ( 0.00, 0.00, 0.00) +177: electro ( 0.104, 0.432, -0.177) ( 0.104, 0.432, -0.177) ( 0.00, 0.00, 0.00) +177: 19 ( -6.706, 41.818, 5.067) ( -6.670, 41.854, 5.074) ( 0.53, 0.09, 0.14) +177: bond ( 14.817, 44.410, 2.107) ( 14.843, 44.438, 2.107) ( 0.18, 0.06, 0.02) +177: angle (-43.553, 13.281, 5.879) (-43.544, 13.290, 5.879) ( 0.02, 0.06, 0.00) +177: torsion ( 0.360, -0.156, 1.756) ( 0.360, -0.156, 1.761) ( 0.00, 0.00, 0.32) +177: oop ( -0.056, 0.054, -0.676) ( -0.056, 0.054, -0.675) ( 0.00, 0.00, 0.05) +177: vdw ( 21.895, -15.986, -3.850) ( 21.895, -15.985, -3.850) ( 0.00, 0.00, 0.00) +177: electro ( -0.168, 0.214, -0.149) ( -0.168, 0.214, -0.149) ( 0.00, 0.00, 0.00) +177: 20 ( 33.861, -14.075, -4.471) ( 33.896, -14.037, -4.464) ( 0.10, 0.27, 0.17) +177: bond (-68.040, 7.618, 7.671) (-68.016, 7.647, 7.672) ( 0.04, 0.38, 0.01) +177: angle ( 76.836, -12.707, -9.348) ( 76.845, -12.699, -9.347) ( 0.01, 0.06, 0.00) +177: torsion ( 0.614, 0.590, 2.084) ( 0.614, 0.590, 2.090) ( 0.00, 0.00, 0.27) +177: oop ( -0.077, 0.050, -0.633) ( -0.077, 0.050, -0.633) ( 0.00, 0.00, 0.04) +177: vdw ( 24.478, -9.518, -4.065) ( 24.478, -9.517, -4.065) ( 0.00, 0.01, 0.00) +177: electro ( 0.052, -0.108, -0.180) ( 0.052, -0.108, -0.180) ( 0.00, 0.00, 0.00) +177: 21 (-75.195, -94.709, -19.957) (-75.167, -94.680, -19.932) ( 0.04, 0.03, 0.13) +177: bond ( 19.062, -134.756, 15.494) ( 19.079, -134.736, 15.511) ( 0.09, 0.02, 0.11) +177: angle (-89.681, 26.976, -66.234) (-89.670, 26.985, -66.227) ( 0.01, 0.03, 0.01) +177: torsion ( -3.611, 9.328, 32.657) ( -3.611, 9.329, 32.658) ( 0.00, 0.00, 0.00) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( -1.154, 3.733, -1.804) ( -1.154, 3.733, -1.804) ( 0.01, 0.00, 0.00) +177: electro ( 0.189, 0.010, -0.070) ( 0.189, 0.010, -0.070) ( 0.00, 0.00, 0.00) +177: 22 (-43.849, 35.946, 22.482) (-43.823, 35.972, 22.509) ( 0.06, 0.07, 0.12) +177: bond ( -1.607, 16.616, 5.991) ( -1.588, 16.634, 6.010) ( 1.16, 0.11, 0.31) +177: angle (-44.070, -0.727, 18.021) (-44.063, -0.719, 18.029) ( 0.02, 0.57, 0.05) +177: torsion ( 0.893, -0.137, 1.141) ( 0.893, -0.137, 1.141) ( 0.01, 0.00, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 0.119, 19.447, -1.705) ( 0.119, 19.448, -1.705) ( 0.00, 0.00, 0.00) +177: electro ( 0.815, 0.747, -0.966) ( 0.815, 0.747, -0.966) ( 0.00, 0.00, 0.00) +177: 23 ( 40.128, 62.376, -18.735) ( 40.155, 62.403, -18.709) ( 0.07, 0.04, 0.14) +177: bond ( 7.688, 25.680, -0.842) ( 7.706, 25.698, -0.823) ( 0.23, 0.07, 1.60) +177: angle ( 45.824, 9.442, -7.751) ( 45.832, 9.449, -7.744) ( 0.02, 0.08, 0.09) +177: torsion ( 1.073, -0.468, 3.006) ( 1.073, -0.468, 3.006) ( 0.01, 0.01, 0.01) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw (-15.139, 27.642, -12.904) (-15.139, 27.642, -12.904) ( 0.00, 0.00, 0.00) +177: electro ( 0.683, 0.081, -0.245) ( 0.683, 0.081, -0.245) ( 0.00, 0.00, 0.00) +178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) +178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) +178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) +178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) +178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) +178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) +178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) +178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) +178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) +178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) +178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) +178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) +178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) +178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) +178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) +178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) +178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) +178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) +178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) +178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) +178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) +178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) +178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) +178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) +178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) +178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) +178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) +178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) +178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) +178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) +178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) +178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) +178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) +178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) +178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) +178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) +178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) +178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) +178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) +178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) +178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) +178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) +178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) +178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) +178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) +178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) +178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) +178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) +178: ok 2 # gradients +178: ok 3 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 ( 25.189, 13.959, 7.126) ( 25.262, 14.010, 7.142) ( 0.29, 0.36, 0.21) +178: bond ( 58.080, 0.609, 15.368) ( 58.147, 0.652, 15.373) ( 0.12, 2.59, 0.03) +178: angle (-33.014, 13.257, -8.293) (-33.009, 13.265, -8.292) ( 0.02, 0.06, 0.00) +178: torsion ( -0.007, -0.001, 0.014) ( -0.006, -0.001, 0.024) ( 0.00, 0.00, 0.01) +178: vdw ( 0.130, 0.094, 0.037) ( 0.130, 0.094, 0.037) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (-135.053, -156.995, -40.782) (-134.971, -156.926, -40.765) ( 0.06, 0.04, 0.04) +178: bond (-168.640, -135.476, -48.829) (-168.564, -135.417, -48.824) ( 0.04, 0.04, 0.01) +178: angle ( 33.577, -21.520, 8.093) ( 33.584, -21.510, 8.096) ( 0.02, 0.04, 0.04) +178: torsion ( 0.009, 0.001, -0.046) ( 0.010, 0.001, -0.037) ( 0.00, 0.00, 0.04) +178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 ( -0.629, -24.659, -0.927) ( -0.618, -24.639, -0.924) ( 0.65, 0.08, 0.29) +178: bond (-10.017, -15.265, -3.131) (-10.008, -15.245, -3.131) ( 0.08, 0.13, 0.02) +178: angle ( 13.893, -9.812, 3.354) ( 13.895, -9.811, 3.354) ( 0.01, 0.01, 0.00) +178: torsion ( -0.007, -0.001, 0.024) ( -0.007, -0.001, 0.027) ( 0.00, 0.00, 0.01) +178: vdw ( -3.372, 0.340, -0.879) ( -3.372, 0.340, -0.879) ( 0.00, 0.00, 0.00) +178: electro ( -1.126, 0.078, -0.295) ( -1.126, 0.078, -0.295) ( 0.00, 0.00, 0.00) +178: 4 ( 10.334, 23.137, 3.434) ( 10.342, 23.160, 3.437) ( 0.08, 0.10, 0.08) +178: bond ( -6.152, 11.706, -1.247) ( -6.146, 11.728, -1.247) ( 0.10, 0.19, 0.02) +178: angle ( 19.924, 11.039, 5.614) ( 19.926, 11.039, 5.614) ( 0.01, 0.01, 0.00) +178: torsion ( 0.009, 0.001, -0.036) ( 0.009, 0.001, -0.033) ( 0.00, 0.00, 0.01) +178: vdw ( -2.908, -0.086, -0.770) ( -2.908, -0.086, -0.770) ( 0.00, 0.00, 0.00) +178: electro ( -0.539, 0.478, -0.127) ( -0.539, 0.478, -0.127) ( 0.00, 0.00, 0.00) +178: 5 ( 2.550, -33.208, -0.403) ( 2.558, -33.185, -0.401) ( 0.31, 0.07, 0.10) +178: bond ( 12.210, -24.825, 2.432) ( 12.215, -24.802, 2.432) ( 0.05, 0.09, 0.00) +178: angle (-14.826, -7.709, -4.160) (-14.824, -7.709, -4.159) ( 0.01, 0.01, 0.00) +178: torsion ( 0.004, 0.000, -0.017) ( 0.004, 0.000, -0.015) ( 0.00, 0.00, 0.00) +178: vdw ( 3.498, -0.119, 0.920) ( 3.498, -0.119, 0.920) ( 0.00, 0.00, 0.00) +178: electro ( 1.664, -0.556, 0.422) ( 1.664, -0.556, 0.422) ( 0.00, 0.00, 0.00) +178: 6 (117.977, 192.469, 37.516) (118.027, 192.554, 37.534) ( 0.04, 0.04, 0.05) +178: bond (128.247, 182.517, 39.697) (128.287, 182.596, 39.700) ( 0.03, 0.04, 0.01) +178: angle (-13.318, 9.894, -3.023) (-13.308, 9.900, -3.010) ( 0.08, 0.06, 0.43) +178: torsion ( -0.009, -0.001, 0.033) ( -0.009, -0.001, 0.035) ( 0.00, 0.00, 0.00) +178: vdw ( 3.057, 0.060, 0.809) ( 3.057, 0.060, 0.809) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-20.624, -15.019, -6.028) (-20.600, -14.975, -6.022) ( 0.12, 0.30, 0.10) +178: bond (-13.952, -19.555, -4.305) (-13.930, -19.511, -4.303) ( 0.16, 0.22, 0.05) +178: angle ( -6.267, 4.824, -1.607) ( -6.264, 4.826, -1.603) ( 0.04, 0.03, 0.25) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -0.406, -0.289, -0.116) ( -0.406, -0.289, -0.116) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 4 # gradients +178: ok 5 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 ( 19.613, 39.037, -65.938) ( 19.662, 39.085, -65.888) ( 0.25, 0.12, 0.07) +178: bond ( 35.363, 4.708, -8.226) ( 35.398, 4.745, -8.190) ( 0.10, 0.78, 0.44) +178: angle (-11.879, 31.622, -54.395) (-11.867, 31.633, -54.382) ( 0.10, 0.04, 0.02) +178: torsion ( -0.001, 0.614, 0.357) ( -0.001, 0.615, 0.357) ( 0.00, 0.03, 0.01) +178: vdw ( -3.869, 2.093, -3.674) ( -3.868, 2.093, -3.674) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (119.205, -77.444, 130.932) (119.268, -77.418, 130.999) ( 0.05, 0.03, 0.05) +178: bond ( 91.119, -30.475, 52.665) ( 91.170, -30.454, 52.724) ( 0.06, 0.07, 0.11) +178: angle ( 28.099, -45.486, 79.118) ( 28.111, -45.483, 79.125) ( 0.04, 0.01, 0.01) +178: torsion ( -0.013, -1.484, -0.850) ( -0.013, -1.481, -0.849) ( 0.00, 0.18, 0.08) +178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 (-73.250, -10.850, 16.560) (-73.232, -10.836, 16.599) ( 0.02, 0.13, 0.24) +178: bond (-24.487, -24.043, 41.291) (-24.473, -24.030, 41.330) ( 0.06, 0.05, 0.09) +178: angle (-50.205, 12.814, -22.277) (-50.201, 12.815, -22.276) ( 0.01, 0.00, 0.00) +178: torsion ( 0.001, -0.781, -0.453) ( 0.001, -0.780, -0.453) ( 0.00, 0.05, 0.01) +178: vdw ( 0.738, 2.422, -4.194) ( 0.738, 2.422, -4.194) ( 0.01, 0.00, 0.00) +178: electro ( 0.704, -1.262, 2.192) ( 0.704, -1.262, 2.192) ( 0.00, 0.00, 0.00) +178: 4 ( 44.508, 37.050, -48.266) ( 44.565, 37.070, -48.218) ( 0.13, 0.05, 0.10) +178: bond (-23.001, 31.457, -52.235) (-22.956, 31.470, -52.196) ( 0.20, 0.04, 0.07) +178: angle ( 65.099, -0.277, 0.177) ( 65.110, -0.275, 0.184) ( 0.02, 0.07, 0.14) +178: torsion ( 0.043, 6.051, 3.476) ( 0.043, 6.055, 3.477) ( 0.00, 0.07, 0.04) +178: vdw ( 2.367, -0.181, 0.316) ( 2.367, -0.181, 0.316) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 ( -5.312, 28.754, -58.081) ( -5.302, 28.761, -58.062) ( 0.19, 0.03, 0.03) +178: bond ( 24.769, 25.591, -45.408) ( 24.774, 25.597, -45.389) ( 0.02, 0.02, 0.04) +178: angle (-37.301, 8.972, -15.298) (-37.296, 8.972, -15.297) ( 0.01, 0.00, 0.00) +178: torsion ( -0.040, -3.223, -1.839) ( -0.040, -3.222, -1.839) ( 0.00, 0.04, 0.02) +178: vdw ( 7.168, -3.099, 5.355) ( 7.168, -3.099, 5.355) ( 0.00, 0.00, 0.00) +178: electro ( 0.092, 0.513, -0.892) ( 0.092, 0.513, -0.892) ( 0.00, 0.00, 0.00) +178: 6 (-66.742, -5.678, 5.781) (-66.712, -5.676, 5.785) ( 0.04, 0.05, 0.08) +178: bond (-68.080, -2.555, 3.484) (-68.050, -2.555, 3.485) ( 0.04, 0.01, 0.01) +178: angle ( 0.031, -0.395, 0.321) ( 0.031, -0.394, 0.324) ( 0.00, 0.05, 0.12) +178: torsion ( 0.009, -1.188, -0.694) ( 0.009, -1.187, -0.694) ( 0.00, 0.08, 0.02) +178: vdw ( 2.093, -2.289, 3.970) ( 2.093, -2.289, 3.971) ( 0.00, 0.00, 0.00) +178: electro ( -0.795, 0.749, -1.300) ( -0.795, 0.749, -1.300) ( 0.00, 0.00, 0.00) +178: 7 (-12.100, -37.172, 8.219) (-12.095, -37.146, 8.223) ( 0.04, 0.07, 0.05) +178: bond (-10.745, -36.692, 0.762) (-10.743, -36.666, 0.762) ( 0.02, 0.07, 0.01) +178: angle ( 1.275, -0.185, 9.111) ( 1.278, -0.185, 9.115) ( 0.24, 0.00, 0.05) +178: torsion ( -0.001, 0.000, -0.007) ( -0.001, 0.000, -0.007) ( 0.00, 0.00, 0.00) +178: vdw ( -2.629, -0.295, -1.648) ( -2.629, -0.295, -1.648) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-12.272, 11.176, 36.423) (-12.267, 11.185, 36.444) ( 0.04, 0.08, 0.06) +178: bond (-10.895, 17.429, 32.321) (-10.893, 17.434, 32.341) ( 0.02, 0.03, 0.06) +178: angle ( 1.384, -7.884, 4.714) ( 1.387, -7.880, 4.715) ( 0.22, 0.04, 0.03) +178: torsion ( 0.001, -0.006, 0.003) ( 0.001, -0.006, 0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -2.762, 1.636, -0.616) ( -2.762, 1.636, -0.616) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 (-13.893, 14.965, -25.900) (-13.885, 14.974, -25.882) ( 0.06, 0.06, 0.07) +178: bond (-14.232, 14.453, -24.883) (-14.227, 14.458, -24.866) ( 0.04, 0.04, 0.07) +178: angle ( 3.445, 0.795, -1.510) ( 3.448, 0.798, -1.509) ( 0.08, 0.26, 0.10) +178: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -3.106, -0.288, 0.489) ( -3.106, -0.288, 0.489) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 6 # gradients +178: ok 7 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-25.630, -28.431, 14.154) (-25.582, -28.381, 14.202) ( 0.19, 0.18, 0.34) +178: bond (-19.895, 7.377, -11.925) (-19.860, 7.414, -11.888) ( 0.17, 0.50, 0.30) +178: angle (-14.896, -48.982, 7.455) (-14.883, -48.968, 7.466) ( 0.08, 0.03, 0.15) +178: torsion ( -5.124, 7.031, 17.238) ( -5.124, 7.031, 17.239) ( 0.00, 0.00, 0.00) +178: vdw ( 14.285, 6.143, 1.385) ( 14.285, 6.143, 1.385) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (-128.910, 113.784, -158.185) (-128.872, 113.809, -158.176) ( 0.03, 0.02, 0.01) +178: bond (-121.810, -58.450, -11.109) (-121.773, -58.436, -11.104) ( 0.03, 0.02, 0.05) +178: angle (-22.250, 193.608, -95.414) (-22.250, 193.620, -95.412) ( 0.00, 0.01, 0.00) +178: torsion ( 15.151, -21.375, -51.661) ( 15.151, -21.375, -51.660) ( 0.00, 0.00, 0.00) +178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 ( 25.701, -34.004, -11.496) ( 25.706, -33.978, -11.492) ( 0.02, 0.08, 0.04) +178: bond ( -1.395, -30.167, -5.745) ( -1.395, -30.140, -5.745) ( 0.01, 0.09, 0.01) +178: angle (-26.840, 0.424, 4.286) (-26.837, 0.424, 4.289) ( 0.01, 0.01, 0.09) +178: torsion ( 8.044, 1.903, -11.939) ( 8.044, 1.903, -11.939) ( 0.00, 0.00, 0.00) +178: vdw ( 45.892, -6.165, 1.903) ( 45.893, -6.165, 1.903) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 ( 29.422, 24.486, 0.356) ( 29.443, 24.493, 0.363) ( 0.07, 0.03, 0.25) +178: bond ( 29.102, 11.932, -12.746) ( 29.123, 11.935, -12.742) ( 0.07, 0.03, 0.03) +178: angle ( 0.008, 2.865, 2.705) ( 0.009, 2.868, 2.708) ( 0.00, 0.12, 0.12) +178: torsion ( 0.559, 9.747, 10.407) ( 0.559, 9.747, 10.407) ( 0.00, 0.00, 0.00) +178: vdw ( -0.248, -0.058, -0.010) ( -0.248, -0.058, -0.010) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-14.201, -18.014, 39.388) (-14.197, -18.010, 39.416) ( 0.02, 0.02, 0.07) +178: bond ( -0.398, 5.832, 34.590) ( -0.398, 5.833, 34.617) ( 0.01, 0.01, 0.08) +178: angle ( -6.363, -12.617, 2.052) ( -6.359, -12.613, 2.052) ( 0.05, 0.03, 0.01) +178: torsion ( -8.696, -11.525, 1.842) ( -8.696, -11.525, 1.842) ( 0.00, 0.00, 0.00) +178: vdw ( 1.256, 0.295, 0.904) ( 1.256, 0.295, 0.904) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (189.902, -122.303, 155.949) (189.974, -122.252, 155.970) ( 0.04, 0.04, 0.01) +178: bond (103.167, 13.570, 25.866) (103.234, 13.611, 25.884) ( 0.06, 0.30, 0.07) +178: angle (105.259, -154.157, 97.805) (105.264, -154.146, 97.807) ( 0.00, 0.01, 0.00) +178: torsion (-10.098, 14.460, 34.616) (-10.098, 14.460, 34.618) ( 0.00, 0.00, 0.00) +178: vdw ( -8.426, 3.824, -2.338) ( -8.426, 3.824, -2.338) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 ( 28.297, 20.835, 1.996) ( 28.342, 20.848, 2.008) ( 0.16, 0.06, 0.60) +178: bond ( 12.873, -5.976, 6.570) ( 12.917, -5.967, 6.582) ( 0.34, 0.16, 0.18) +178: angle ( 15.468, 26.087, -6.706) ( 15.469, 26.090, -6.706) ( 0.01, 0.01, 0.00) +178: torsion ( -0.587, 0.850, 1.922) ( -0.587, 0.850, 1.922) ( 0.00, 0.01, 0.02) +178: vdw ( 0.543, -0.126, 0.210) ( 0.543, -0.126, 0.210) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-104.818, 43.447, -42.297) (-104.813, 43.471, -42.291) ( 0.00, 0.06, 0.01) +178: bond ( -1.848, 55.726, -25.609) ( -1.848, 55.750, -25.603) ( 0.02, 0.04, 0.02) +178: angle (-50.415, -7.276, -12.204) (-50.413, -7.275, -12.204) ( 0.00, 0.00, 0.00) +178: torsion ( 0.751, -1.091, -2.429) ( 0.751, -1.091, -2.429) ( 0.00, 0.01, 0.01) +178: vdw (-53.305, -3.913, -2.055) (-53.304, -3.913, -2.055) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 8 # gradients +178: ok 9 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (105.440, -149.985, 260.331) (105.486, -149.942, 260.360) ( 0.04, 0.03, 0.01) +178: bond (105.838, -149.765, 260.004) (105.879, -149.728, 260.027) ( 0.04, 0.02, 0.01) +178: angle ( -0.389, -0.217, 0.334) ( -0.384, -0.211, 0.340) ( 0.21, 0.12, 0.21) +178: torsion ( -0.009, -0.003, -0.007) ( -0.009, -0.003, -0.007) ( 0.00, 0.00, 0.00) +178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (-90.439, 1.612, -3.158) (-90.384, 1.663, -3.108) ( 0.06, 3.15, 1.59) +178: bond (-96.521, -0.000, 0.010) (-96.477, 0.040, 0.049) ( 0.05, 0.00, 0.04) +178: angle ( 0.198, -0.177, -0.044) ( 0.210, -0.166, -0.033) ( 0.22, 0.20, 0.05) +178: torsion ( -0.000, 0.004, -0.001) ( 0.000, 0.004, -0.002) ( 0.00, 0.00, 0.00) +178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 ( 17.766, 85.074, -3.307) ( 17.818, 85.129, -3.256) ( 0.29, 0.06, 1.52) +178: bond ( 31.918, 90.924, -0.196) ( 31.958, 90.967, -0.157) ( 0.13, 0.05, 0.78) +178: angle ( -0.248, -0.340, -0.003) ( -0.237, -0.328, 0.008) ( 0.28, 0.38, 0.00) +178: torsion ( 0.004, -0.001, 0.009) ( 0.004, -0.001, 0.009) ( 0.00, 0.00, 0.00) +178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 ( 17.700, -39.682, -75.828) ( 17.751, -39.631, -75.775) ( 0.29, 0.13, 0.07) +178: bond ( 32.121, -45.510, -79.026) ( 32.161, -45.470, -78.984) ( 0.12, 0.09, 0.05) +178: angle ( -0.358, 0.352, -0.032) ( -0.347, 0.363, -0.021) ( 0.40, 0.38, 0.03) +178: torsion ( -0.001, 0.004, -0.002) ( -0.001, 0.004, -0.002) ( 0.00, 0.00, 0.00) +178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.116) ( 0.02, 0.01, 0.05) +178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) +178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) +178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-74.306, -104.570, 181.478) (-74.299, -104.561, 181.498) ( 0.01, 0.01, 0.01) +178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) +178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) +178: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) +178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-43.647, -109.104, -189.246) (-43.639, -109.094, -189.226) ( 0.02, 0.01, 0.01) +178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) +178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) +178: torsion ( -0.000, -0.003, 0.002) ( 0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) +178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.12) +178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) +178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) +178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) +178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) +178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) +178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 (-82.262, 92.018, -179.835) (-82.254, 92.027, -179.815) ( 0.01, 0.01, 0.01) +178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) +178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) +178: torsion ( 0.003, -0.001, -0.002) ( 0.003, -0.001, -0.002) ( 0.00, 0.00, 0.00) +178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (221.224, 6.299, 3.345) (221.252, 6.304, 3.350) ( 0.01, 0.08, 0.13) +178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) +178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) +178: torsion ( -0.000, 0.003, -0.002) ( -0.000, 0.003, -0.002) ( 0.00, 0.00, 0.00) +178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-82.670, 109.687, -169.760) (-82.663, 109.697, -169.740) ( 0.01, 0.01, 0.01) +178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) +178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) +178: torsion ( -0.004, -0.003, 0.000) ( -0.004, -0.002, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (-82.957, -203.268, 2.436) (-82.949, -203.243, 2.441) ( 0.01, 0.01, 0.17) +178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) +178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) +178: torsion ( 0.006, -0.002, 0.004) ( 0.006, -0.002, 0.004) ( 0.00, 0.00, 0.00) +178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 10 # gradients +178: ok 11 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-352.758, 498.355, -863.403) (-352.737, 498.374, -863.393) ( 0.01, 0.00, 0.00) +178: bond (-352.351, 498.577, -863.775) (-352.336, 498.590, -863.772) ( 0.00, 0.00, 0.00) +178: angle ( -0.390, -0.216, 0.386) ( -0.384, -0.210, 0.392) ( 0.22, 0.13, 0.25) +178: torsion ( -0.018, -0.006, -0.014) ( -0.017, -0.006, -0.013) ( 0.00, 0.00, 0.00) +178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (1285.827, 1.609, -3.175) (1285.867, 1.655, -3.129) ( 0.00, 2.87, 1.44) +178: bond (1279.745, 0.004, 0.014) (1279.774, 0.040, 0.049) ( 0.00, 0.02, 0.05) +178: angle ( 0.198, -0.189, -0.064) ( 0.210, -0.178, -0.053) ( 0.22, 0.21, 0.07) +178: torsion ( -0.000, 0.008, -0.003) ( 0.000, 0.008, -0.003) ( 0.00, 0.00, 0.00) +178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 (-441.622, -1212.197, -3.313) (-441.575, -1212.156, -3.266) ( 0.01, 0.00, 1.39) +178: bond (-427.484, -1206.342, -0.192) (-427.450, -1206.312, -0.157) ( 0.01, 0.00, 0.67) +178: angle ( -0.237, -0.343, -0.023) ( -0.226, -0.332, -0.012) ( 0.27, 0.39, 0.02) +178: torsion ( 0.008, -0.003, 0.019) ( 0.008, -0.003, 0.019) ( 0.00, 0.00, 0.00) +178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (-440.935, 609.305, 1047.967) (-440.889, 609.350, 1048.009) ( 0.01, 0.01, 0.00) +178: bond (-426.503, 603.459, 1044.784) (-426.468, 603.492, 1044.815) ( 0.01, 0.01, 0.00) +178: angle ( -0.369, 0.367, -0.045) ( -0.358, 0.378, -0.034) ( 0.42, 0.40, 0.05) +178: torsion ( -0.002, 0.007, -0.005) ( -0.001, 0.007, -0.005) ( 0.00, 0.00, 0.00) +178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.115) ( 0.02, 0.01, 0.05) +178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) +178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) +178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-74.306, -104.569, 181.479) (-74.299, -104.559, 181.499) ( 0.01, 0.01, 0.01) +178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) +178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) +178: torsion ( -0.000, 0.003, 0.002) ( 0.000, 0.003, 0.002) ( 0.00, 0.00, 0.00) +178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-43.647, -109.106, -189.244) (-43.639, -109.096, -189.224) ( 0.02, 0.01, 0.01) +178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) +178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) +178: torsion ( -0.000, -0.005, 0.003) ( 0.000, -0.005, 0.003) ( 0.00, 0.00, 0.00) +178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.13) +178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) +178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) +178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) +178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) +178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) +178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 (-82.259, 92.017, -179.837) (-82.251, 92.026, -179.817) ( 0.01, 0.01, 0.01) +178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) +178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) +178: torsion ( 0.006, -0.002, -0.003) ( 0.006, -0.002, -0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (221.224, 6.302, 3.343) (221.252, 6.307, 3.348) ( 0.01, 0.08, 0.13) +178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) +178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) +177: 24 (-35.350, 24.158, -20.842) (-35.322, 24.186, -20.816) ( 0.08, 0.12, 0.12) +177: bond (-17.074, -20.890, 6.795) (-17.055, -20.874, 6.814) ( 0.11, 0.08, 0.28) +177: angle (-34.211, 74.889, -31.291) (-34.202, 74.900, -31.285) ( 0.03, 0.01, 0.02) +177: torsion ( 0.030, -0.597, -2.797) ( 0.030, -0.597, -2.797) ( 0.00, 0.01, 0.02) +177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +177: vdw ( 15.941, -29.333, 6.141) ( 15.941, -29.332, 6.141) ( 0.00, 0.00, 0.00) +177: electro ( -0.036, 0.090, 0.311) ( -0.036, 0.090, 0.311) ( 0.00, 0.00, 0.00) +177: 25 ( -4.005, -35.757, 9.757) ( -3.978, -35.729, 9.783) ( 0.68, 0.08, 0.27) +177: bond (-19.308, -21.655, 3.878) (-19.290, -21.638, 3.896) ( 0.09, 0.08, 0.48) +177: angle (-12.970, -44.781, 10.202) (-12.962, -44.772, 10.210) ( 0.07, 0.02, 0.08) 177: torsion ( 0.291, -1.681, -0.670) ( 0.291, -1.681, -0.669) ( 0.00, 0.01, 0.02) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 28.060, 32.404, -3.626) ( 28.061, 32.404, -3.626) ( 0.00, 0.00, 0.00) @@ -37191,6 +37793,55 @@ 177: 30 (-211.241, 2.375, -460.366) (-211.218, 2.392, -460.326) ( 0.01, 0.73, 0.01) 177: bond (-93.984, 105.320, -344.512) (-93.969, 105.332, -344.479) ( 0.02, 0.01, 0.01) 177: angle (-135.067, -96.566, -99.825) (-135.060, -96.561, -99.819) ( 0.01, 0.01, 0.01) +178: torsion ( -0.000, 0.007, -0.004) ( -0.000, 0.007, -0.004) ( 0.00, 0.00, 0.00) +178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-82.674, 109.685, -169.760) (-82.667, 109.695, -169.740) ( 0.01, 0.01, 0.01) +178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) +178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) +178: torsion ( -0.007, -0.005, 0.000) ( -0.007, -0.005, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (-82.951, -203.270, 2.440) (-82.943, -203.245, 2.444) ( 0.01, 0.01, 0.17) +178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) +178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) +178: torsion ( 0.012, -0.004, 0.007) ( 0.012, -0.004, 0.007) ( 0.00, 0.00, 0.00) +178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 12 # gradients +178: ok 13 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-37.135, -25.583, -5.155) (-37.065, -25.493, -5.141) ( 0.19, 0.35, 0.27) +178: bond (-39.393, -37.584, -9.117) (-39.335, -37.506, -9.108) ( 0.15, 0.21, 0.11) +178: angle ( 7.381, 12.289, 3.318) ( 7.394, 12.300, 3.319) ( 0.17, 0.09, 0.04) +178: torsion ( 0.061, -0.144, 0.321) ( 0.061, -0.144, 0.324) ( 0.00, 0.00, 0.09) +178: vdw ( -5.824, 0.116, 0.584) ( -5.824, 0.116, 0.584) ( 0.00, 0.00, 0.00) +178: electro ( 0.639, -0.259, -0.260) ( 0.639, -0.259, -0.260) ( 0.00, 0.00, 0.00) +178: 2 ( 38.411, 37.278, 9.927) ( 38.505, 37.348, 9.938) ( 0.24, 0.19, 0.11) +178: bond ( 31.945, 49.472, 14.218) ( 32.026, 49.531, 14.224) ( 0.25, 0.12, 0.04) +178: angle ( 8.741, -16.613, -6.348) ( 8.754, -16.602, -6.347) ( 0.14, 0.07, 0.02) +178: torsion ( -0.021, -0.066, 0.306) ( -0.021, -0.066, 0.309) ( 0.00, 0.00, 0.09) +178: vdw ( -2.211, 5.417, 2.288) ( -2.211, 5.417, 2.288) ( 0.00, 0.00, 0.00) +178: electro ( -0.043, -0.931, -0.537) ( -0.043, -0.931, -0.537) ( 0.00, 0.00, 0.00) +178: 3 ( 37.676, 9.956, 11.493) ( 37.770, 10.028, 11.506) ( 0.25, 0.72, 0.11) +178: bond ( 22.225, -39.741, -16.148) ( 22.304, -39.682, -16.140) ( 0.36, 0.15, 0.05) +178: angle ( 15.646, 49.327, 16.801) ( 15.661, 49.339, 16.803) ( 0.09, 0.02, 0.01) +178: torsion ( 0.640, -4.608, 12.311) ( 0.640, -4.608, 12.314) ( 0.00, 0.01, 0.02) +178: vdw ( -0.175, 6.511, -0.244) ( -0.175, 6.511, -0.244) ( 0.00, 0.00, 0.00) +178: electro ( -0.660, -1.533, -1.228) ( -0.660, -1.533, -1.228) ( 0.00, 0.00, 0.00) +178: 4 (-82.568, 2.725, 38.198) (-82.476, 2.823, 38.217) ( 0.11, 3.60, 0.05) +178: bond (-63.591, 43.917, 19.919) (-63.515, 43.994, 19.930) ( 0.12, 0.18, 0.05) +178: angle (-24.738, -39.856, 21.223) (-24.722, -39.835, 21.228) ( 0.07, 0.05, 0.03) +178: torsion ( -0.219, -0.406, -1.055) ( -0.219, -0.405, -1.052) ( 0.00, 0.03, 0.30) +178: vdw ( 5.980, -0.930, -1.889) ( 5.980, -0.930, -1.889) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-79.362, -10.491, 1.322) (-79.266, -10.421, 1.335) ( 0.12, 0.67, 0.93) +178: bond (-52.026, 2.020, 6.986) (-51.946, 2.079, 6.994) ( 0.16, 2.88, 0.11) +178: angle (-28.249, -8.322, -0.594) (-28.234, -8.310, -0.592) ( 0.05, 0.14, 0.10) 177: torsion ( 3.176, -4.069, 1.071) ( 3.176, -4.069, 1.071) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.760, -1.588, -9.710) ( 11.761, -1.588, -9.710) ( 0.00, 0.00, 0.00) @@ -37236,6 +37887,50 @@ 177: torsion ( 0.205, -0.846, 2.500) ( 0.205, -0.846, 2.501) ( 0.00, 0.01, 0.05) 177: oop ( -0.015, 0.069, -0.201) ( -0.015, 0.069, -0.201) ( 0.00, 0.00, 0.00) 177: vdw ( -0.199, 0.358, 0.149) ( -0.199, 0.358, 0.149) ( 0.00, 0.00, 0.00) +178: torsion ( 0.098, 1.325, -3.983) ( 0.099, 1.325, -3.980) ( 0.00, 0.03, 0.07) +178: vdw ( -0.161, -6.107, -1.169) ( -0.161, -6.107, -1.169) ( 0.00, 0.00, 0.00) +178: electro ( 0.976, 0.593, 0.083) ( 0.976, 0.593, 0.083) ( 0.00, 0.00, 0.00) +178: 6 ( 36.692, -14.717, -9.327) ( 36.783, -14.646, -9.314) ( 0.25, 0.48, 0.14) +178: bond ( 53.347, -12.349, -9.653) ( 53.426, -12.289, -9.645) ( 0.15, 0.48, 0.09) +178: angle (-14.012, 2.744, 2.305) (-13.999, 2.755, 2.306) ( 0.09, 0.41, 0.06) +178: torsion ( -0.010, 0.362, -0.308) ( -0.010, 0.362, -0.305) ( 0.00, 0.01, 0.09) +178: vdw ( -3.247, -5.827, -1.669) ( -3.247, -5.827, -1.669) ( 0.00, 0.00, 0.00) +178: electro ( 0.614, 0.354, -0.001) ( 0.614, 0.354, -0.001) ( 0.00, 0.00, 0.00) +178: 7 (200.889, 4.865, 180.344) (200.967, 4.901, 180.385) ( 0.04, 0.75, 0.02) +178: bond (222.352, 66.628, 140.599) (222.417, 66.649, 140.627) ( 0.03, 0.03, 0.02) +178: angle ( 5.358, 8.587, -17.210) ( 5.370, 8.600, -17.200) ( 0.22, 0.14, 0.06) +178: torsion (-24.205, -77.836, 59.395) (-24.204, -77.834, 59.396) ( 0.00, 0.00, 0.00) +178: vdw ( -0.040, 8.269, -3.213) ( -0.040, 8.269, -3.213) ( 0.00, 0.00, 0.00) +178: electro ( -2.577, -0.783, 0.775) ( -2.577, -0.783, 0.775) ( 0.00, 0.00, 0.00) +178: 8 (-737.337, -58.076, -13.799) (-737.247, -58.047, -13.726) ( 0.01, 0.05, 0.52) +178: bond (-746.916, 5.571, 66.213) (-746.841, 5.590, 66.276) ( 0.01, 0.34, 0.10) +178: angle ( 0.733, -57.566, -37.981) ( 0.748, -57.560, -37.972) ( 1.06, 0.01, 0.02) +178: torsion ( 2.354, 5.244, -42.997) ( 2.354, 5.247, -42.997) ( 0.01, 0.06, 0.00) +178: vdw ( 5.596, -11.059, 1.056) ( 5.596, -11.058, 1.056) ( 0.00, 0.01, 0.00) +178: electro ( 0.896, -0.266, -0.089) ( 0.896, -0.266, -0.089) ( 0.00, 0.00, 0.00) +178: 9 ( 53.979, -50.957, -165.826) ( 53.991, -50.942, -165.779) ( 0.02, 0.03, 0.03) +178: bond ( 56.519, -79.843, -150.792) ( 56.526, -79.830, -150.746) ( 0.01, 0.02, 0.03) +178: angle (-10.922, -2.355, -2.847) (-10.917, -2.355, -2.846) ( 0.04, 0.01, 0.01) +178: torsion ( -3.071, 52.160, -28.774) ( -3.071, 52.160, -28.774) ( 0.00, 0.00, 0.00) +178: vdw ( 11.731, -21.333, 17.254) ( 11.732, -21.332, 17.254) ( 0.00, 0.00, 0.00) +178: electro ( -0.278, 0.414, -0.667) ( -0.278, 0.414, -0.667) ( 0.00, 0.00, 0.00) +178: 10 (902.852, -191.252, -156.971) (902.958, -191.166, -156.961) ( 0.01, 0.05, 0.01) +178: bond (1009.544, -205.757, -159.927) (1009.639, -205.682, -159.922) ( 0.01, 0.04, 0.00) +178: angle (-118.889, 28.667, -37.671) (-118.878, 28.678, -37.668) ( 0.01, 0.04, 0.01) +178: torsion ( 5.313, -17.875, 36.215) ( 5.313, -17.874, 36.217) ( 0.00, 0.00, 0.00) +178: vdw ( 6.885, 3.712, 4.412) ( 6.885, 3.712, 4.412) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (319.105, -323.366, 188.016) (319.191, -323.286, 188.027) ( 0.03, 0.02, 0.01) +178: bond (249.730, -328.174, 79.290) (249.802, -328.108, 79.298) ( 0.03, 0.02, 0.01) +178: angle ( 68.513, 15.709, 114.859) ( 68.526, 15.722, 114.861) ( 0.02, 0.08, 0.00) +178: torsion ( 2.045, -6.876, -5.315) ( 2.045, -6.876, -5.314) ( 0.00, 0.00, 0.03) +178: vdw ( -1.183, -4.025, -0.819) ( -1.183, -4.025, -0.819) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (792.462, 567.885, -81.270) (792.541, 567.969, -81.256) ( 0.01, 0.01, 0.02) +178: bond (843.893, 675.743, -78.173) (843.959, 675.813, -78.163) ( 0.01, 0.01, 0.01) +178: angle (-49.137, -108.267, -6.420) (-49.125, -108.254, -6.418) ( 0.03, 0.01, 0.04) +178: torsion ( -0.622, 0.403, 3.289) ( -0.622, 0.403, 3.291) ( 0.00, 0.00, 0.07) +178: vdw ( -1.673, 0.006, 0.034) ( -1.673, 0.006, 0.034) ( 0.00, 0.00, 0.00) 177: electro ( 0.459, 0.237, 0.338) ( 0.459, 0.237, 0.338) ( 0.00, 0.00, 0.00) 177: 37 ( -2.211, -0.190, -2.679) ( -2.204, -0.179, -2.676) ( 0.31, 0.20, 0.09) 177: bond ( 0.399, 0.635, 0.185) ( 0.403, 0.645, 0.186) ( 0.15, 0.62, 0.02) @@ -37370,6 +38065,51 @@ 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.327, -6.987, 3.715) ( 2.327, -6.987, 3.715) ( 0.01, 0.00, 0.00) 177: electro ( 1.525, 0.449, 1.454) ( 1.525, 0.449, 1.454) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (312.993, 491.095, -75.433) (313.079, 491.177, -75.428) ( 0.03, 0.02, 0.01) +178: bond (182.102, 361.399, -39.998) (182.175, 361.465, -39.996) ( 0.04, 0.02, 0.00) +178: angle (145.132, 114.986, -32.807) (145.144, 115.001, -32.807) ( 0.01, 0.01, 0.00) +178: torsion ( -0.088, 1.470, -3.367) ( -0.088, 1.470, -3.364) ( 0.00, 0.01, 0.08) +178: vdw (-14.461, 14.403, 1.413) (-14.460, 14.404, 1.413) ( 0.00, 0.00, 0.00) +178: electro ( 0.308, -1.163, -0.673) ( 0.308, -1.163, -0.673) ( 0.00, 0.00, 0.00) +178: 14 (-285.814, 354.520, 45.351) (-285.728, 354.617, 45.355) ( 0.03, 0.03, 0.01) +178: bond (-505.028, 338.173, -11.705) (-504.956, 338.260, -11.704) ( 0.01, 0.03, 0.01) +178: angle (220.011, 15.873, 61.540) (220.025, 15.883, 61.539) ( 0.01, 0.06, 0.00) +178: torsion ( -1.857, -2.686, -4.718) ( -1.857, -2.686, -4.715) ( 0.00, 0.00, 0.07) +178: vdw ( 1.060, 3.160, 0.234) ( 1.060, 3.160, 0.234) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 ( 24.507, -209.022, -22.911) ( 24.604, -208.936, -22.906) ( 0.39, 0.04, 0.02) +178: bond (156.762, -155.422, -28.130) (156.846, -155.348, -28.128) ( 0.05, 0.05, 0.01) +178: angle (-129.413, -58.792, -1.964) (-129.401, -58.781, -1.965) ( 0.01, 0.02, 0.02) +178: torsion ( -1.764, -0.172, 6.998) ( -1.763, -0.172, 7.001) ( 0.00, 0.00, 0.05) +178: vdw ( -1.078, 5.364, 0.186) ( -1.078, 5.364, 0.186) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 (-51.881, -107.783, -4.907) (-51.801, -107.693, -4.901) ( 0.16, 0.08, 0.12) +178: bond ( 22.023, -118.566, -16.321) ( 22.092, -118.490, -16.319) ( 0.31, 0.06, 0.01) +178: angle (-70.752, 8.239, 6.612) (-70.740, 8.252, 6.613) ( 0.02, 0.15, 0.00) +178: torsion ( 0.535, -0.313, 3.768) ( 0.535, -0.313, 3.771) ( 0.00, 0.00, 0.08) +178: vdw ( -4.438, 2.873, 2.399) ( -4.437, 2.873, 2.399) ( 0.00, 0.01, 0.00) +178: electro ( 0.749, -0.015, -1.365) ( 0.749, -0.015, -1.365) ( 0.00, 0.00, 0.00) +178: 17 (-18.930, 107.515, 14.333) (-18.855, 107.610, 14.339) ( 0.39, 0.09, 0.04) +178: bond (-22.609, 136.062, 16.568) (-22.547, 136.145, 16.570) ( 0.27, 0.06, 0.01) +178: angle ( 10.531, -26.073, -5.363) ( 10.544, -26.061, -5.363) ( 0.12, 0.05, 0.01) +178: torsion ( 0.544, -0.373, 3.400) ( 0.544, -0.373, 3.403) ( 0.00, 0.00, 0.09) +178: vdw ( -7.858, -2.132, 0.339) ( -7.858, -2.132, 0.339) ( 0.00, 0.00, 0.00) +178: electro ( 0.462, 0.030, -0.611) ( 0.462, 0.030, -0.611) ( 0.00, 0.00, 0.00) +178: 18 (-65.774, -68.811, -0.702) (-65.676, -68.740, -0.697) ( 0.15, 0.10, 0.31) +178: bond (-91.259, -79.239, 0.226) (-91.173, -79.180, 0.227) ( 0.09, 0.07, 0.02) +178: angle ( 26.073, 13.883, -0.908) ( 26.086, 13.895, -0.908) ( 0.05, 0.09, 0.02) +178: torsion ( 0.013, -0.002, 0.509) ( 0.013, -0.002, 0.512) ( 0.00, 0.00, 0.16) +178: vdw ( -0.640, -4.484, -0.380) ( -0.640, -4.484, -0.380) ( 0.00, 0.00, 0.00) +178: electro ( 0.039, 1.031, -0.148) ( 0.039, 1.031, -0.148) ( 0.00, 0.00, 0.00) +178: 19 ( 85.150, 81.337, 1.290) ( 85.231, 81.426, 1.294) ( 0.10, 0.11, 0.30) +178: bond (131.843, 64.348, -6.215) (131.912, 64.425, -6.214) ( 0.05, 0.12, 0.01) +178: angle (-51.578, 20.309, 7.548) (-51.566, 20.321, 7.548) ( 0.02, 0.06, 0.00) +178: torsion ( 0.198, -0.086, 0.969) ( 0.198, -0.086, 0.972) ( 0.00, 0.00, 0.30) +178: vdw ( 5.356, -3.308, -0.917) ( 5.356, -3.308, -0.917) ( 0.00, 0.00, 0.00) +178: electro ( -0.670, 0.074, -0.094) ( -0.670, 0.074, -0.094) ( 0.00, 0.00, 0.00) +178: 20 (-68.176, 83.937, 12.040) (-68.102, 84.034, 12.046) ( 0.11, 0.12, 0.05) +178: bond (-174.589, 125.582, 27.601) (-174.527, 125.666, 27.603) ( 0.04, 0.07, 0.01) 177: 56 ( 3.908, 1.796, -13.266) ( 3.911, 1.802, -13.254) ( 0.08, 0.30, 0.09) 177: bond ( 0.874, 8.800, -15.941) ( 0.874, 8.804, -15.930) ( 0.01, 0.04, 0.07) 177: angle ( -5.575, -7.591, -4.500) ( -5.572, -7.589, -4.500) ( 0.04, 0.02, 0.01) @@ -37464,6 +38204,50 @@ 177: 3 (733.756, -926.168, -450.739) (733.785, -926.141, -450.725) ( 0.00, 0.00, 0.00) 177: bond (715.451, -934.338, -440.862) (715.477, -934.316, -440.850) ( 0.00, 0.00, 0.00) 177: angle ( 16.605, -5.824, 12.516) ( 16.607, -5.819, 12.517) ( 0.02, 0.08, 0.01) +178: angle (103.136, -36.313, -15.162) (103.148, -36.301, -15.162) ( 0.01, 0.03, 0.00) +178: torsion ( 0.377, 0.326, 1.382) ( 0.377, 0.326, 1.386) ( 0.00, 0.00, 0.23) +178: vdw ( 3.373, -6.111, -1.706) ( 3.373, -6.111, -1.706) ( 0.01, 0.00, 0.00) +178: electro ( -0.473, 0.454, -0.075) ( -0.473, 0.454, -0.075) ( 0.00, 0.00, 0.00) +178: 21 (-59.411, -82.492, -73.756) (-59.364, -82.442, -73.714) ( 0.08, 0.06, 0.06) +178: bond ( 12.624, -154.571, 15.639) ( 12.658, -154.531, 15.674) ( 0.27, 0.03, 0.22) +178: angle (-67.098, 69.417, -105.866) (-67.085, 69.427, -105.858) ( 0.02, 0.01, 0.01) +178: torsion ( -4.653, 3.381, 16.257) ( -4.653, 3.382, 16.258) ( 0.01, 0.01, 0.00) +178: vdw ( -0.284, -0.720, 0.213) ( -0.284, -0.720, 0.213) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (-89.330, 45.460, 51.211) (-89.280, 45.507, 51.260) ( 0.05, 0.10, 0.10) +178: bond ( 12.839, 22.573, 0.989) ( 12.876, 22.608, 1.026) ( 0.29, 0.15, 3.63) +178: angle (-100.179, 23.945, 45.961) (-100.167, 23.957, 45.974) ( 0.01, 0.05, 0.03) +178: torsion ( 1.924, -0.079, 2.304) ( 1.924, -0.078, 2.305) ( 0.01, 0.00, 0.01) +178: vdw ( -3.913, -0.979, 1.956) ( -3.913, -0.979, 1.956) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 ( 89.639, 97.728, -21.522) ( 89.689, 97.776, -21.473) ( 0.06, 0.05, 0.23) +178: bond ( 2.818, 34.692, 2.637) ( 2.854, 34.728, 2.674) ( 1.27, 0.10, 1.40) +178: angle ( 88.780, 56.032, -24.887) ( 88.794, 56.044, -24.875) ( 0.02, 0.02, 0.04) +178: torsion ( 2.091, -0.939, 5.736) ( 2.091, -0.939, 5.736) ( 0.01, 0.02, 0.01) +178: vdw ( -4.050, 7.943, -5.008) ( -4.050, 7.943, -5.008) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-1361.064, -716.503, 54.666) (-1361.020, -716.452, 54.716) ( 0.00, 0.01, 0.09) +178: bond (-1327.632, -815.920, 90.720) (-1327.597, -815.884, 90.763) ( 0.00, 0.00, 0.05) +178: angle (-37.784, 107.786, -38.227) (-37.775, 107.801, -38.220) ( 0.02, 0.01, 0.02) +178: torsion ( -0.124, -0.490, -1.187) ( -0.124, -0.490, -1.187) ( 0.00, 0.01, 0.07) +178: vdw ( 4.476, -7.879, 3.360) ( 4.476, -7.878, 3.360) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 (-43.642, -107.862, 17.641) (-43.595, -107.812, 17.687) ( 0.11, 0.05, 0.26) +178: bond (-40.433, -20.011, 4.163) (-40.396, -19.976, 4.199) ( 0.09, 0.17, 0.87) +178: angle (-20.506, -107.609, 15.774) (-20.497, -107.595, 15.782) ( 0.05, 0.01, 0.05) +178: torsion ( 1.314, -4.542, 0.958) ( 1.314, -4.542, 0.959) ( 0.01, 0.01, 0.07) +178: vdw ( 15.984, 24.300, -3.254) ( 15.984, 24.300, -3.254) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 ( 21.669, 39.887, -4.938) ( 21.712, 39.934, -4.892) ( 0.20, 0.12, 0.92) +178: bond ( 55.866, -14.525, -25.232) ( 55.900, -14.489, -25.196) ( 0.06, 0.25, 0.14) +178: angle (-35.142, 55.332, 11.882) (-35.133, 55.344, 11.892) ( 0.03, 0.02, 0.08) +178: torsion ( 2.117, 1.420, 7.814) ( 2.117, 1.421, 7.814) ( 0.01, 0.01, 0.01) +178: vdw ( -1.173, -2.341, 0.598) ( -1.172, -2.341, 0.598) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 (-47.756, -72.759, -8.387) (-47.708, -72.711, -8.342) ( 0.10, 0.07, 0.54) +178: bond (-26.888, 10.352, -0.511) (-26.850, 10.387, -0.476) ( 0.14, 0.34, 1.83) +178: angle (-20.883, -88.530, -20.258) (-20.873, -88.517, -20.249) ( 0.05, 0.02, 0.04) +178: torsion ( -3.007, 3.318, 9.853) ( -3.006, 3.319, 9.853) ( 0.00, 0.00, 0.00) 177: torsion ( 4.699, 13.992, -22.724) ( 4.699, 13.993, -22.722) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.952, 0.158, 0.563) ( -2.951, 0.158, 0.563) ( 0.00, 0.00, 0.00) @@ -37597,6 +38381,95 @@ 177: 22 ( 44.369, 65.787, -26.990) ( 44.381, 65.790, -26.986) ( 0.03, 0.00, 0.02) 177: bond ( 46.695, 0.174, -23.767) ( 46.707, 0.175, -23.764) ( 0.02, 0.00, 0.01) 177: angle ( -2.385, 67.344, -4.194) ( -2.385, 67.346, -4.193) ( 0.02, 0.00, 0.03) +178: vdw ( 3.022, 2.101, 2.529) ( 3.022, 2.101, 2.530) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 (-84.354, 30.361, 125.085) (-84.308, 30.408, 125.129) ( 0.05, 0.15, 0.04) +178: bond (-12.611, 17.684, 62.899) (-12.576, 17.721, 62.933) ( 0.28, 0.21, 0.05) +178: angle (-69.663, 5.775, 52.412) (-69.652, 5.785, 52.422) ( 0.02, 0.16, 0.02) +178: torsion ( -1.456, 7.503, 9.639) ( -1.456, 7.503, 9.639) ( 0.02, 0.00, 0.00) +178: vdw ( -0.624, -0.601, 0.136) ( -0.624, -0.601, 0.136) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 29 (178.239, 59.859, -17.444) (178.282, 59.908, -17.395) ( 0.02, 0.08, 0.28) +178: bond (128.215, 58.142, -25.742) (128.248, 58.180, -25.705) ( 0.03, 0.07, 0.14) +178: angle ( 48.331, 15.984, 17.772) ( 48.341, 15.995, 17.783) ( 0.02, 0.07, 0.07) +178: torsion ( -3.523, -9.583, 6.545) ( -3.523, -9.583, 6.545) ( 0.00, 0.00, 0.00) +178: vdw ( 5.216, -4.685, -16.019) ( 5.216, -4.685, -16.019) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 (-425.815, 33.516, -847.680) (-425.779, 33.549, -847.604) ( 0.01, 0.10, 0.01) +178: bond (-248.539, 199.821, -757.719) (-248.512, 199.849, -757.651) ( 0.01, 0.01, 0.01) +178: angle (-200.524, -157.469, -57.618) (-200.516, -157.463, -57.611) ( 0.00, 0.00, 0.01) +178: torsion ( 5.066, -6.424, 2.469) ( 5.066, -6.424, 2.469) ( 0.00, 0.00, 0.00) +178: vdw ( 17.443, -2.235, -30.948) ( 17.444, -2.235, -30.947) ( 0.00, 0.00, 0.00) +178: electro ( 0.739, -0.178, -3.864) ( 0.739, -0.178, -3.864) ( 0.00, 0.00, 0.00) +178: 31 ( 89.548, -195.391, 508.761) ( 89.554, -195.371, 508.809) ( 0.01, 0.01, 0.01) +178: bond (-48.172, -271.651, 450.146) (-48.169, -271.632, 450.194) ( 0.01, 0.01, 0.01) +178: angle (132.809, 73.117, 58.328) (132.813, 73.118, 58.328) ( 0.00, 0.00, 0.00) +178: torsion ( 0.761, -1.047, -0.550) ( 0.761, -1.047, -0.550) ( 0.00, 0.00, 0.00) +178: vdw ( 3.864, 4.131, 0.125) ( 3.864, 4.131, 0.125) ( 0.00, 0.00, 0.00) +178: electro ( 0.286, 0.059, 0.714) ( 0.286, 0.059, 0.714) ( 0.00, 0.00, 0.00) +178: 32 (488.893, 102.091, 99.940) (488.908, 102.091, 99.964) ( 0.00, 0.00, 0.02) +178: bond (211.229, 6.631, 313.253) (211.237, 6.629, 313.272) ( 0.00, 0.02, 0.01) +178: angle ( 68.266, 79.408, -47.714) ( 68.268, 79.410, -47.713) ( 0.00, 0.00, 0.00) +178: torsion ( -3.055, 4.182, 1.971) ( -3.055, 4.182, 1.971) ( 0.00, 0.00, 0.00) +178: vdw (212.452, 11.871, -167.570) (212.458, 11.870, -167.567) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 33 ( 45.088, 208.770, -23.706) ( 45.090, 208.818, -23.678) ( 0.01, 0.02, 0.12) +178: bond ( 16.304, 200.345, -7.007) ( 16.306, 200.392, -6.985) ( 0.01, 0.02, 0.31) +178: angle ( 41.809, 0.611, -15.434) ( 41.811, 0.613, -15.429) ( 0.01, 0.10, 0.04) +178: torsion (-15.671, 2.926, -2.202) (-15.672, 2.926, -2.202) ( 0.01, 0.00, 0.00) +178: vdw ( 5.020, 3.888, 1.339) ( 5.021, 3.888, 1.339) ( 0.00, 0.00, 0.00) +178: electro ( -2.375, 0.999, -0.401) ( -2.375, 0.999, -0.401) ( 0.00, 0.00, 0.00) +178: 34 (355.299, 31.343, -78.600) (355.346, 31.349, -78.570) ( 0.01, 0.02, 0.04) +178: bond (311.200, 51.966, -29.253) (311.243, 51.969, -29.228) ( 0.01, 0.01, 0.09) +178: angle ( 33.558, 7.472, -51.143) ( 33.561, 7.474, -51.139) ( 0.01, 0.03, 0.01) +178: torsion ( 6.518, -34.470, -2.904) ( 6.518, -34.469, -2.904) ( 0.00, 0.00, 0.00) +178: vdw ( 1.574, 5.965, 4.845) ( 1.574, 5.965, 4.845) ( 0.01, 0.00, 0.00) +178: electro ( 2.450, 0.409, -0.145) ( 2.450, 0.409, -0.145) ( 0.00, 0.00, 0.00) +178: 35 ( 13.120, -4.680, -3.985) ( 13.149, -4.674, -3.983) ( 0.22, 0.11, 0.04) +178: bond ( 16.867, -0.230, -1.803) ( 16.896, -0.230, -1.803) ( 0.17, 0.00, 0.02) +178: angle ( -0.250, -5.004, -1.704) ( -0.250, -4.999, -1.703) ( 0.00, 0.10, 0.03) +178: torsion ( -0.098, 0.340, -0.959) ( -0.098, 0.340, -0.958) ( 0.00, 0.00, 0.06) +178: vdw ( -2.257, 0.053, 0.249) ( -2.257, 0.053, 0.249) ( 0.00, 0.00, 0.00) +178: electro ( -1.143, 0.162, 0.231) ( -1.143, 0.162, 0.231) ( 0.00, 0.00, 0.00) +178: 36 ( 0.006, -15.359, -3.544) ( 0.016, -15.338, -3.540) ( 0.01, 0.14, 0.10) +178: bond ( 7.720, -14.222, -5.441) ( 7.726, -14.202, -5.438) ( 0.08, 0.14, 0.06) +178: angle ( -6.523, -3.314, -0.610) ( -6.519, -3.312, -0.610) ( 0.07, 0.03, 0.00) +178: torsion ( 0.113, -0.467, 1.379) ( 0.113, -0.467, 1.380) ( 0.00, 0.00, 0.05) +178: vdw ( -1.472, 1.894, 0.739) ( -1.472, 1.894, 0.739) ( 0.01, 0.00, 0.00) +178: electro ( 0.168, 0.749, 0.389) ( 0.168, 0.749, 0.389) ( 0.00, 0.00, 0.00) +178: 37 ( -1.645, -23.765, -11.107) ( -1.633, -23.744, -11.104) ( 0.76, 0.09, 0.02) +178: bond ( -8.146, -13.043, -3.758) ( -8.138, -13.023, -3.756) ( 0.09, 0.15, 0.05) +178: angle ( 22.101, -12.124, -5.860) ( 22.105, -12.123, -5.860) ( 0.02, 0.01, 0.01) +178: torsion ( 0.229, -0.865, 2.502) ( 0.229, -0.865, 2.503) ( 0.00, 0.01, 0.03) +178: vdw (-17.378, 2.284, -4.976) (-17.377, 2.284, -4.976) ( 0.00, 0.01, 0.00) +178: electro ( 1.549, -0.016, 0.985) ( 1.549, -0.016, 0.985) ( 0.00, 0.00, 0.00) +178: 38 ( 8.408, 13.534, 1.843) ( 8.418, 13.556, 1.846) ( 0.13, 0.16, 0.20) +178: bond ( -4.650, 8.801, 3.291) ( -4.644, 8.822, 3.294) ( 0.12, 0.23, 0.09) +178: angle ( 17.462, 8.623, 1.530) ( 17.466, 8.624, 1.530) ( 0.03, 0.01, 0.00) +178: torsion ( -0.168, 0.870, -2.570) ( -0.168, 0.870, -2.569) ( 0.00, 0.01, 0.03) +178: vdw ( -3.024, -4.212, -0.222) ( -3.024, -4.212, -0.222) ( 0.01, 0.00, 0.00) +178: electro ( -1.211, -0.549, -0.187) ( -1.211, -0.549, -0.187) ( 0.00, 0.00, 0.00) +178: 39 ( 10.765, 9.918, -1.617) ( 10.778, 9.939, -1.615) ( 0.12, 0.21, 0.15) +178: bond ( 8.882, 13.515, 3.463) ( 8.890, 13.534, 3.465) ( 0.09, 0.14, 0.04) +178: angle ( 3.987, -2.305, -1.242) ( 3.991, -2.304, -1.242) ( 0.10, 0.06, 0.03) +178: torsion ( -0.368, 1.081, -3.282) ( -0.368, 1.082, -3.282) ( 0.00, 0.01, 0.02) +178: vdw ( -1.312, -1.866, -0.453) ( -1.312, -1.866, -0.453) ( 0.01, 0.00, 0.00) +178: electro ( -0.425, -0.508, -0.102) ( -0.425, -0.508, -0.102) ( 0.00, 0.00, 0.00) +178: 40 (-19.395, 112.685, -25.588) (-19.386, 112.700, -25.575) ( 0.05, 0.01, 0.05) +178: bond (-28.621, 47.221, 42.215) (-28.616, 47.235, 42.226) ( 0.02, 0.03, 0.03) +178: angle ( -8.824, 0.753, -6.820) ( -8.821, 0.753, -6.820) ( 0.04, 0.03, 0.01) +178: torsion ( 17.980, 42.007, -34.806) ( 17.980, 42.007, -34.805) ( 0.00, 0.00, 0.00) +178: vdw ( -2.332, 20.683, -26.047) ( -2.331, 20.683, -26.047) ( 0.02, 0.00, 0.00) +178: electro ( 2.402, 2.022, -0.130) ( 2.402, 2.022, -0.130) ( 0.00, 0.00, 0.00) +178: 41 (-69.377, -53.313, 26.652) (-69.353, -53.296, 26.653) ( 0.03, 0.03, 0.00) +178: bond ( 32.496, -18.726, 5.332) ( 32.517, -18.719, 5.332) ( 0.07, 0.04, 0.01) +178: angle (-53.205, -90.112, 8.124) (-53.204, -90.108, 8.124) ( 0.00, 0.01, 0.00) +178: torsion ( 1.029, -1.765, -12.473) ( 1.029, -1.765, -12.473) ( 0.00, 0.00, 0.01) +178: vdw (-49.387, 55.775, 24.800) (-49.386, 55.780, 24.800) ( 0.00, 0.01, 0.00) +178: electro ( -0.309, 1.516, 0.870) ( -0.309, 1.516, 0.870) ( 0.00, 0.00, 0.00) +178: 42 ( 19.714, 21.792, 18.497) ( 19.735, 21.805, 18.499) ( 0.11, 0.06, 0.01) +178: bond (-10.363, 6.911, 2.336) (-10.343, 6.920, 2.337) ( 0.19, 0.12, 0.04) +178: angle ( 26.400, 39.285, 0.517) ( 26.401, 39.289, 0.517) ( 0.01, 0.01, 0.00) 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.121, -2.368, 1.004) ( 0.121, -2.368, 1.004) ( 0.00, 0.00, 0.00) @@ -37646,6 +38519,51 @@ 177: 4 (280.385, -79.182, -45.579) (280.423, -79.148, -45.561) ( 0.01, 0.04, 0.04) 177: bond (269.764, -65.145, -61.045) (269.793, -65.121, -61.035) ( 0.01, 0.04, 0.02) 177: angle ( -0.386, -0.189, -0.097) ( -0.379, -0.180, -0.092) ( 0.28, 0.16, 0.05) +178: torsion ( -1.585, 1.240, -10.682) ( -1.584, 1.240, -10.682) ( 0.00, 0.00, 0.01) +178: vdw ( 5.474, -26.880, 23.842) ( 5.474, -26.879, 23.843) ( 0.00, 0.00, 0.00) +178: electro ( -0.212, 1.236, 2.483) ( -0.212, 1.236, 2.483) ( 0.00, 0.00, 0.00) +178: 43 ( 9.715, 8.359, 2.930) ( 9.740, 8.368, 2.931) ( 0.26, 0.11, 0.03) +178: bond ( 14.301, 6.147, -0.831) ( 14.325, 6.152, -0.830) ( 0.17, 0.07, 0.01) +178: angle ( -1.761, 4.174, 0.598) ( -1.760, 4.179, 0.598) ( 0.05, 0.11, 0.01) +178: torsion ( 0.282, -0.288, 2.724) ( 0.282, -0.288, 2.725) ( 0.00, 0.00, 0.03) +178: vdw ( -2.337, -1.262, -0.140) ( -2.337, -1.262, -0.140) ( 0.00, 0.01, 0.00) +178: electro ( -0.770, -0.413, 0.578) ( -0.770, -0.413, 0.578) ( 0.00, 0.00, 0.00) +178: 44 ( -8.045, 9.666, 3.235) ( -8.039, 9.694, 3.236) ( 0.08, 0.29, 0.03) +178: bond ( 1.544, 12.383, 1.114) ( 1.545, 12.412, 1.114) ( 0.03, 0.23, 0.03) +178: angle ( -9.291, 1.062, 1.043) ( -9.286, 1.062, 1.043) ( 0.06, 0.01, 0.00) +178: torsion ( 0.121, -0.133, 1.312) ( 0.121, -0.133, 1.313) ( 0.00, 0.00, 0.06) +178: vdw ( -0.297, -2.246, -0.246) ( -0.297, -2.246, -0.246) ( 0.00, 0.00, 0.00) +178: electro ( -0.122, -1.401, 0.012) ( -0.122, -1.401, 0.012) ( 0.00, 0.00, 0.00) +178: 45 (-20.489, -1.793, -0.197) (-20.468, -1.779, -0.196) ( 0.10, 0.77, 0.02) +178: bond (-15.530, 11.287, 2.391) (-15.511, 11.296, 2.392) ( 0.12, 0.09, 0.02) +178: angle ( -7.148, -9.776, -0.187) ( -7.146, -9.773, -0.187) ( 0.03, 0.04, 0.00) +178: torsion ( -0.198, 0.179, -2.132) ( -0.198, 0.179, -2.132) ( 0.00, 0.00, 0.04) +178: vdw ( 1.583, -2.939, -0.285) ( 1.583, -2.939, -0.285) ( 0.00, 0.01, 0.00) +178: electro ( 0.804, -0.544, 0.016) ( 0.804, -0.544, 0.016) ( 0.00, 0.00, 0.00) +178: 46 (-46.238, -62.524, -18.907) (-46.212, -62.511, -18.906) ( 0.06, 0.02, 0.01) +178: bond (-11.826, -4.182, 1.104) (-11.800, -4.179, 1.104) ( 0.22, 0.08, 0.03) +178: angle (-21.089, 61.421, 7.120) (-21.088, 61.427, 7.120) ( 0.00, 0.01, 0.00) +178: torsion ( -0.097, 0.023, -0.953) ( -0.097, 0.023, -0.953) ( 0.00, 0.00, 0.07) +178: vdw (-12.557, -119.814, -26.018) (-12.557, -119.810, -26.019) ( 0.00, 0.00, 0.00) +178: electro ( -0.669, 0.028, -0.158) ( -0.669, 0.028, -0.158) ( 0.00, 0.00, 0.00) +178: 47 ( -5.094, 7.629, -4.637) ( -5.086, 7.633, -4.614) ( 0.15, 0.05, 0.49) +178: bond ( 0.337, 0.107, 0.688) ( 0.343, 0.108, 0.710) ( 0.17, 0.01, 1.52) +178: angle ( -5.784, 5.773, 1.912) ( -5.782, 5.776, 1.912) ( 0.04, 0.05, 0.03) +178: torsion ( 1.105, 8.313, -1.798) ( 1.105, 8.313, -1.798) ( 0.01, 0.00, 0.00) +178: vdw ( -0.752, -6.565, -5.438) ( -0.752, -6.564, -5.438) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 48 (-12.714, -49.529, -2.800) (-12.692, -49.520, -2.796) ( 0.18, 0.02, 0.15) +178: bond (-45.403, -22.360, -5.878) (-45.381, -22.354, -5.878) ( 0.05, 0.02, 0.00) +178: angle ( 25.355, -52.296, 3.108) ( 25.356, -52.292, 3.112) ( 0.00, 0.01, 0.12) +178: torsion ( 2.076, -5.961, 6.639) ( 2.076, -5.961, 6.639) ( 0.00, 0.00, 0.00) +178: vdw ( 5.257, 31.087, -6.670) ( 5.257, 31.088, -6.669) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 49 ( 29.104, -15.468, 26.637) ( 29.109, -15.464, 26.663) ( 0.02, 0.02, 0.10) +178: bond ( 8.691, -1.170, 31.882) ( 8.693, -1.171, 31.908) ( 0.02, 0.01, 0.08) +178: angle ( 17.852, -22.195, -5.679) ( 17.856, -22.191, -5.679) ( 0.02, 0.02, 0.00) +178: torsion ( 3.717, 7.207, -0.748) ( 3.717, 7.207, -0.748) ( 0.00, 0.00, 0.00) +178: vdw ( -1.156, 0.690, 1.183) ( -1.156, 0.690, 1.183) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: torsion ( -0.078, -0.079, 0.128) ( -0.077, -0.078, 0.131) ( 0.01, 0.01, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.087, -13.769, 15.435) ( 11.087, -13.769, 15.435) ( 0.00, 0.00, 0.00) @@ -37779,6 +38697,51 @@ 177: 23 (201.756, 127.701, -175.256) (201.780, 127.730, -175.217) ( 0.01, 0.02, 0.02) 177: bond (204.461, 105.488, -167.895) (204.477, 105.508, -167.867) ( 0.01, 0.02, 0.02) 177: angle ( -0.092, 0.023, -0.434) ( -0.086, 0.030, -0.425) ( 0.05, 0.02, 0.38) +178: 50 ( 17.226, 18.672, -6.621) ( 17.231, 18.698, -6.616) ( 0.03, 0.14, 0.08) +178: bond ( -2.772, 16.961, -4.316) ( -2.771, 16.986, -4.315) ( 0.02, 0.15, 0.04) +178: angle ( 54.172, 5.135, -14.584) ( 54.176, 5.135, -14.580) ( 0.01, 0.01, 0.02) +178: torsion ( -5.480, -2.138, -4.896) ( -5.480, -2.138, -4.896) ( 0.00, 0.00, 0.00) +178: vdw (-28.694, -1.286, 17.174) (-28.693, -1.286, 17.174) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 51 (-33.794, 24.274, -40.682) (-33.779, 24.281, -40.666) ( 0.04, 0.03, 0.04) +178: bond ( 30.352, -12.598, -34.901) ( 30.363, -12.597, -34.887) ( 0.04, 0.01, 0.04) +178: angle ( 7.193, -51.789, 24.959) ( 7.196, -51.786, 24.961) ( 0.03, 0.01, 0.01) +178: torsion ( 2.155, -1.693, 2.487) ( 2.155, -1.693, 2.487) ( 0.00, 0.00, 0.00) +178: vdw (-73.494, 90.354, -33.227) (-73.493, 90.357, -33.227) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 52 (-24.612, 5.524, -7.324) (-24.604, 5.545, -7.317) ( 0.03, 0.39, 0.09) +178: bond ( -6.378, 13.625, -4.792) ( -6.374, 13.645, -4.789) ( 0.07, 0.15, 0.05) +178: angle (-44.477, -15.621, 14.682) (-44.474, -15.620, 14.686) ( 0.01, 0.01, 0.02) +178: torsion ( 0.169, -0.561, -1.823) ( 0.169, -0.560, -1.822) ( 0.00, 0.00, 0.01) +178: vdw ( 26.075, 8.080, -15.392) ( 26.075, 8.080, -15.392) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 53 ( -3.184, -0.113, 25.824) ( -3.174, -0.108, 25.845) ( 0.33, 0.06, 0.08) +178: bond ( 16.833, 6.637, 27.999) ( 16.840, 6.638, 28.018) ( 0.04, 0.01, 0.07) +178: angle ( 4.218, -41.377, 7.264) ( 4.221, -41.373, 7.265) ( 0.07, 0.01, 0.02) +178: torsion ( -0.788, 0.868, 0.268) ( -0.788, 0.868, 0.268) ( 0.01, 0.01, 0.00) +178: vdw (-23.447, 33.759, -9.706) (-23.447, 33.760, -9.706) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 54 ( 81.847, -35.310, -1.568) ( 81.851, -35.301, -1.545) ( 0.01, 0.03, 1.51) +178: bond ( 1.892, 19.246, -43.726) ( 1.892, 19.250, -43.702) ( 0.01, 0.02, 0.05) +178: angle ( 2.957, 31.634, 14.063) ( 2.960, 31.638, 14.064) ( 0.10, 0.01, 0.00) +178: torsion ( 1.196, 2.026, 0.944) ( 1.196, 2.026, 0.944) ( 0.00, 0.01, 0.00) +178: vdw ( 75.802, -88.217, 27.149) ( 75.804, -88.215, 27.149) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 55 ( 40.739, 13.177, 25.000) ( 40.743, 13.194, 25.016) ( 0.01, 0.13, 0.06) +178: bond ( -1.726, 27.095, 26.826) ( -1.726, 27.109, 26.840) ( 0.01, 0.05, 0.05) +178: angle ( 22.711, 16.443, -15.151) ( 22.714, 16.445, -15.149) ( 0.01, 0.01, 0.01) +178: torsion ( -1.073, -1.363, 1.308) ( -1.073, -1.363, 1.308) ( 0.00, 0.00, 0.01) +178: vdw ( 20.827, -28.997, 12.017) ( 20.828, -28.996, 12.017) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 56 ( 27.462, 23.808, 27.353) ( 27.466, 23.818, 27.375) ( 0.02, 0.04, 0.08) +178: bond ( -0.412, -4.156, 7.487) ( -0.412, -4.149, 7.508) ( 0.00, 0.16, 0.28) +178: angle ( -6.861, 6.239, 3.072) ( -6.858, 6.242, 3.073) ( 0.04, 0.04, 0.03) +178: torsion ( 3.628, -1.846, -0.821) ( 3.628, -1.846, -0.821) ( 0.00, 0.01, 0.00) +178: vdw ( 31.106, 23.571, 17.615) ( 31.107, 23.572, 17.615) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 57 ( 5.898, 8.179, -34.688) ( 5.902, 8.194, -34.671) ( 0.07, 0.18, 0.05) +178: bond ( 0.673, -10.054, -10.747) ( 0.673, -10.041, -10.733) ( 0.00, 0.13, 0.14) +178: angle ( 2.789, 9.500, -8.716) ( 2.792, 9.501, -8.714) ( 0.10, 0.02, 0.02) 177: torsion ( 0.081, -0.075, -0.062) ( 0.083, -0.074, -0.061) ( 0.02, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -2.694, 22.265, -6.865) ( -2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) @@ -37868,6 +38831,51 @@ 177: vdw ( 2.694, 22.265, -6.865) ( 2.694, 22.266, -6.864) ( 0.01, 0.00, 0.01) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 36 (-201.805, 127.701, 175.179) (-201.780, 127.730, 175.217) ( 0.01, 0.02, 0.02) +178: torsion ( -3.331, 3.439, -3.426) ( -3.331, 3.439, -3.426) ( 0.00, 0.00, 0.00) +178: vdw ( 5.767, 5.294, -11.798) ( 5.768, 5.295, -11.798) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 58 ( -5.885, -8.931, -52.790) ( -5.882, -8.918, -52.771) ( 0.05, 0.14, 0.04) +178: bond ( 0.309, 11.548, -14.901) ( 0.309, 11.558, -14.884) ( 0.00, 0.09, 0.12) +178: angle ( -5.702, -5.199, -4.155) ( -5.699, -5.197, -4.154) ( 0.05, 0.03, 0.03) +178: torsion ( -0.002, -2.821, -2.191) ( -0.002, -2.821, -2.191) ( 0.00, 0.00, 0.00) +178: vdw ( -0.490, -12.458, -31.543) ( -0.490, -12.458, -31.542) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 59 ( 9.458, -4.008, 17.326) ( 9.462, -3.993, 17.342) ( 0.04, 0.36, 0.10) +178: bond ( -0.858, -7.737, 8.410) ( -0.858, -7.725, 8.425) ( 0.01, 0.16, 0.18) +178: angle ( 0.951, 16.311, 15.052) ( 0.953, 16.313, 15.053) ( 0.28, 0.01, 0.01) +178: torsion ( 6.189, -5.933, -4.809) ( 6.189, -5.933, -4.809) ( 0.00, 0.00, 0.00) +178: vdw ( 3.178, -6.649, -1.327) ( 3.178, -6.649, -1.327) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 60 ( 1.202, 7.569, -16.604) ( 1.206, 7.579, -16.583) ( 0.36, 0.13, 0.13) +178: bond ( -0.741, -4.985, -8.670) ( -0.741, -4.978, -8.650) ( 0.01, 0.14, 0.24) +178: angle ( 19.298, 11.561, -8.309) ( 19.301, 11.564, -8.308) ( 0.02, 0.02, 0.01) +178: torsion ( -4.603, 8.550, -4.527) ( -4.603, 8.550, -4.527) ( 0.00, 0.00, 0.00) +178: vdw (-12.753, -7.557, 4.902) (-12.751, -7.557, 4.902) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 61 ( 0.222, 16.889, -44.780) ( 0.225, 16.915, -44.775) ( 0.08, 0.15, 0.01) +178: bond ( -1.386, 20.860, -6.064) ( -1.386, 20.885, -6.062) ( 0.00, 0.12, 0.03) +178: angle ( -3.325, -5.687, -18.836) ( -3.322, -5.687, -18.834) ( 0.08, 0.00, 0.01) +178: torsion ( 7.603, -5.139, -19.445) ( 7.603, -5.139, -19.445) ( 0.00, 0.00, 0.00) +178: vdw ( -2.671, 6.856, -0.436) ( -2.671, 6.856, -0.435) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 62 (-11.163, -22.804, 19.699) (-11.158, -22.782, 19.706) ( 0.04, 0.10, 0.04) +178: bond ( 5.612, -18.339, 8.759) ( 5.614, -18.318, 8.764) ( 0.03, 0.11, 0.05) +178: angle (-10.045, 6.500, 20.018) (-10.042, 6.501, 20.021) ( 0.02, 0.01, 0.02) +178: torsion ( -6.192, -3.697, -3.761) ( -6.192, -3.697, -3.761) ( 0.00, 0.00, 0.00) +178: vdw ( -0.538, -7.268, -5.318) ( -0.538, -7.268, -5.318) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 63 ( -7.929, 12.434, -29.237) ( -7.923, 12.439, -29.213) ( 0.08, 0.04, 0.08) +178: bond ( -8.382, -4.333, -22.492) ( -8.379, -4.333, -22.469) ( 0.04, 0.02, 0.10) +178: angle (-19.664, 13.436, 4.740) (-19.662, 13.440, 4.740) ( 0.01, 0.03, 0.01) +178: torsion ( 2.869, 6.025, -2.232) ( 2.869, 6.025, -2.232) ( 0.00, 0.00, 0.00) +178: vdw ( 17.248, -2.694, -9.253) ( 17.248, -2.694, -9.253) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 64 ( -4.731, -155.892, 91.597) ( -4.731, -155.852, 91.604) ( 0.01, 0.03, 0.01) +178: bond (-17.037, -174.637, 46.452) (-17.036, -174.598, 46.456) ( 0.01, 0.02, 0.01) +178: angle ( -0.653, 3.633, 13.413) ( -0.653, 3.633, 13.415) ( 0.00, 0.01, 0.02) +178: torsion ( 11.026, -0.870, 0.773) ( 11.026, -0.870, 0.773) ( 0.01, 0.00, 0.00) +178: vdw ( 0.985, 17.333, 30.587) ( 0.985, 17.333, 30.588) ( 0.01, 0.00, 0.00) +178: electro ( 0.947, -1.351, 0.372) ( 0.947, -1.351, 0.372) ( 0.00, 0.00, 0.00) 177: bond (-204.493, 105.488, 167.839) (-204.477, 105.508, 167.867) ( 0.01, 0.02, 0.02) 177: angle ( 0.081, 0.023, 0.417) ( 0.086, 0.030, 0.425) ( 0.04, 0.02, 0.36) 177: torsion ( -0.086, -0.075, 0.059) ( -0.083, -0.074, 0.061) ( 0.02, 0.01, 0.01) @@ -37913,6 +38921,99 @@ 177: bond (-269.822, 65.096, 61.024) (-269.793, 65.121, 61.035) ( 0.01, 0.04, 0.02) 177: angle ( 0.372, 0.172, 0.087) ( 0.379, 0.180, 0.092) ( 0.27, 0.15, 0.05) 177: torsion ( 0.076, 0.077, -0.134) ( 0.077, 0.078, -0.131) ( 0.01, 0.01, 0.04) +178: 65 (-537.893, -18.195, 271.533) (-537.846, -18.192, 271.542) ( 0.01, 0.01, 0.00) +178: bond (-318.057, -51.391, 7.139) (-318.016, -51.389, 7.141) ( 0.01, 0.01, 0.02) +178: angle ( 1.368, -2.834, 40.547) ( 1.369, -2.834, 40.550) ( 0.00, 0.00, 0.01) +178: torsion ( -6.132, 38.351, 2.887) ( -6.132, 38.352, 2.887) ( 0.00, 0.00, 0.00) +178: vdw (-212.980, -2.100, 217.731) (-212.975, -2.101, 217.735) ( 0.00, 0.03, 0.00) +178: electro ( -2.092, -0.220, 3.229) ( -2.092, -0.220, 3.229) ( 0.00, 0.00, 0.00) +178: ok 14 # gradients +178: ok 15 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (166.260, -124.810, -60.501) (166.338, -124.744, -60.475) ( 0.05, 0.05, 0.04) +178: bond (-26.883, -147.726, -90.013) (-26.816, -147.672, -89.993) ( 0.25, 0.04, 0.02) +178: angle (190.780, 16.997, 38.464) (190.792, 17.008, 38.468) ( 0.01, 0.06, 0.01) +178: torsion ( 1.643, 5.589, -9.269) ( 1.643, 5.590, -9.267) ( 0.00, 0.01, 0.02) +178: vdw ( 1.136, 0.027, 0.420) ( 1.136, 0.027, 0.420) ( 0.00, 0.00, 0.00) +178: electro ( -0.417, 0.303, -0.103) ( -0.417, 0.303, -0.103) ( 0.00, 0.00, 0.00) +178: 2 (-297.442, 96.061, 13.554) (-297.360, 96.124, 13.580) ( 0.03, 0.07, 0.19) +178: bond (-129.145, 138.142, 49.204) (-129.074, 138.195, 49.224) ( 0.06, 0.04, 0.04) +178: angle (-166.550, -33.495, -45.045) (-166.539, -33.485, -45.042) ( 0.01, 0.03, 0.01) +178: torsion ( -2.365, -6.507, 10.958) ( -2.365, -6.506, 10.961) ( 0.01, 0.01, 0.02) +178: vdw ( 0.160, -1.116, -0.733) ( 0.160, -1.116, -0.733) ( 0.00, 0.00, 0.00) +178: electro ( 0.459, -0.964, -0.830) ( 0.459, -0.964, -0.830) ( 0.00, 0.00, 0.00) +178: 3 ( -9.374, 44.901, 10.754) ( -9.292, 44.960, 10.779) ( 0.88, 0.13, 0.23) +178: bond ( 19.883, -14.941, 1.560) ( 19.953, -14.890, 1.579) ( 0.35, 0.34, 1.26) +178: angle (-34.122, 46.870, 31.364) (-34.110, 46.878, 31.368) ( 0.03, 0.02, 0.01) +178: torsion ( 4.521, 13.586, -22.108) ( 4.521, 13.587, -22.106) ( 0.00, 0.01, 0.01) +178: vdw ( 0.345, -0.614, -0.062) ( 0.345, -0.614, -0.062) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (-124.051, -215.622, -108.163) (-123.960, -215.557, -108.137) ( 0.07, 0.03, 0.02) +178: bond (-57.493, -82.447, -62.641) (-57.414, -82.393, -62.620) ( 0.14, 0.06, 0.03) +178: angle (-65.102, -130.239, -41.819) (-65.090, -130.228, -41.816) ( 0.02, 0.01, 0.01) +178: torsion ( -0.390, -1.566, -3.103) ( -0.390, -1.565, -3.101) ( 0.00, 0.06, 0.06) +178: vdw ( -1.066, -1.370, -0.600) ( -1.066, -1.370, -0.600) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-96.373, -281.104, -157.053) (-96.286, -281.046, -157.025) ( 0.09, 0.02, 0.02) +178: bond ( 35.164, -188.308, -106.187) ( 35.239, -188.263, -106.166) ( 0.21, 0.02, 0.02) +178: angle (-128.195, -84.691, -69.739) (-128.183, -84.679, -69.735) ( 0.01, 0.01, 0.01) +178: torsion ( -3.475, -11.451, 18.110) ( -3.475, -11.450, 18.112) ( 0.00, 0.01, 0.01) +178: vdw ( 0.841, 0.225, 0.383) ( 0.841, 0.225, 0.383) ( 0.00, 0.00, 0.00) +178: electro ( -0.709, 3.122, 0.381) ( -0.709, 3.122, 0.381) ( 0.00, 0.00, 0.00) +178: 6 (135.392, 231.857, 41.616) (135.485, 231.944, 41.619) ( 0.07, 0.04, 0.01) +178: bond ( 63.298, 98.989, -13.836) ( 63.378, 99.062, -13.837) ( 0.13, 0.07, 0.00) +178: angle ( 70.873, 127.550, 32.227) ( 70.885, 127.563, 32.227) ( 0.02, 0.01, 0.00) +178: torsion ( 0.010, 3.655, 22.816) ( 0.010, 3.656, 22.819) ( 0.00, 0.01, 0.01) +178: vdw ( 1.212, 1.662, 0.409) ( 1.212, 1.662, 0.409) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (123.249, 325.409, -71.352) (123.338, 325.486, -71.347) ( 0.07, 0.02, 0.01) +178: bond (-21.296, 213.826, -37.139) (-21.219, 213.888, -37.137) ( 0.36, 0.03, 0.01) +178: angle (144.375, 118.592, -11.308) (144.387, 118.608, -11.308) ( 0.01, 0.01, 0.01) +178: torsion ( 0.299, -3.704, -22.297) ( 0.299, -3.704, -22.295) ( 0.00, 0.00, 0.01) +178: vdw ( -0.931, -0.274, 0.221) ( -0.931, -0.274, 0.221) ( 0.00, 0.00, 0.00) +178: electro ( 0.801, -3.032, -0.829) ( 0.801, -3.032, -0.829) ( 0.00, 0.00, 0.00) +178: 8 (-173.670, 141.930, 1.489) (-173.590, 142.018, 1.491) ( 0.05, 0.06, 0.11) +178: bond ( 35.279, 170.381, -15.404) ( 35.347, 170.453, -15.405) ( 0.19, 0.04, 0.00) +178: angle (-208.439, -28.829, 7.088) (-208.427, -28.814, 7.087) ( 0.01, 0.05, 0.01) +178: torsion ( 0.235, 0.811, 9.763) ( 0.235, 0.811, 9.766) ( 0.00, 0.00, 0.03) +178: vdw ( -1.182, -0.171, 0.176) ( -1.182, -0.171, 0.176) ( 0.00, 0.00, 0.00) +178: electro ( 0.437, -0.262, -0.133) ( 0.437, -0.262, -0.133) ( 0.00, 0.00, 0.00) +178: 9 (301.704, -104.522, 13.779) (301.791, -104.438, 13.781) ( 0.03, 0.08, 0.01) +178: bond (124.141, -150.653, 6.072) (124.216, -150.583, 6.071) ( 0.06, 0.05, 0.01) +178: angle (177.366, 42.267, -6.026) (177.378, 42.281, -6.026) ( 0.01, 0.03, 0.01) +178: torsion ( 0.582, 1.393, 14.392) ( 0.582, 1.393, 14.396) ( 0.00, 0.00, 0.02) +178: vdw ( -0.014, 1.237, -0.267) ( -0.014, 1.237, -0.267) ( 0.00, 0.00, 0.00) +178: electro ( -0.371, 1.234, -0.393) ( -0.371, 1.234, -0.393) ( 0.00, 0.00, 0.00) +178: 10 ( -9.031, -36.657, -1.954) ( -8.947, -36.577, -1.951) ( 0.93, 0.22, 0.14) +178: bond (-21.325, 13.809, 7.460) (-21.252, 13.878, 7.459) ( 0.34, 0.50, 0.01) +178: angle ( 13.345, -47.372, 23.451) ( 13.357, -47.361, 23.452) ( 0.09, 0.02, 0.00) +178: torsion ( -0.719, -3.690, -33.032) ( -0.719, -3.690, -33.029) ( 0.00, 0.00, 0.01) +178: vdw ( -0.333, 0.596, 0.167) ( -0.333, 0.596, 0.168) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (-336.506, -447.392, 64.729) (-336.459, -447.339, 64.774) ( 0.01, 0.01, 0.07) +178: bond (-120.022, -230.427, 22.445) (-119.988, -230.387, 22.481) ( 0.03, 0.02, 0.16) +178: angle (-216.364, -217.710, 35.994) (-216.351, -217.696, 36.003) ( 0.01, 0.01, 0.02) +178: torsion ( 0.153, 0.539, 5.921) ( 0.153, 0.539, 5.921) ( 0.00, 0.00, 0.01) +178: vdw ( -0.273, 0.205, 0.368) ( -0.273, 0.205, 0.368) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 ( 46.356, -46.809, 0.794) ( 46.380, -46.798, 0.794) ( 0.05, 0.02, 0.02) +178: bond ( 11.340, 6.435, -0.602) ( 11.362, 6.442, -0.602) ( 0.19, 0.11, 0.00) +178: angle ( 29.821, -51.986, 6.570) ( 29.823, -51.982, 6.570) ( 0.01, 0.01, 0.01) +178: torsion ( -0.085, -0.362, -5.488) ( -0.085, -0.362, -5.487) ( 0.00, 0.00, 0.02) +178: vdw ( 2.804, -0.728, 0.159) ( 2.804, -0.728, 0.159) ( 0.00, 0.00, 0.00) +178: electro ( 2.476, -0.168, 0.155) ( 2.476, -0.168, 0.155) ( 0.00, 0.00, 0.00) +178: 13 (-43.636, -62.095, 8.066) (-43.618, -62.079, 8.066) ( 0.04, 0.03, 0.01) +178: bond ( 6.870, -6.372, 0.515) ( 6.886, -6.359, 0.515) ( 0.23, 0.21, 0.00) +178: angle (-50.625, -54.068, 9.337) (-50.623, -54.064, 9.337) ( 0.00, 0.01, 0.00) +178: torsion ( -0.046, -0.212, -2.002) ( -0.046, -0.212, -2.002) ( 0.00, 0.00, 0.04) +178: vdw ( 0.398, -0.320, -0.098) ( 0.398, -0.320, -0.098) ( 0.00, 0.00, 0.00) +178: electro ( -0.233, -1.124, 0.314) ( -0.233, -1.124, 0.314) ( 0.00, 0.00, 0.00) +178: 14 (308.284, 404.996, 275.217) (308.332, 405.047, 275.264) ( 0.02, 0.01, 0.02) +178: bond (107.886, 194.366, 137.411) (107.920, 194.406, 137.448) ( 0.03, 0.02, 0.03) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-11.087, 13.768, -15.435) (-11.087, 13.769, -15.435) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -37957,6 +39058,51 @@ 177: torsion ( -0.095, -0.001, 0.027) ( -0.091, 0.000, 0.028) ( 0.03, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 11.189, -0.001, -20.602) ( 11.189, 0.000, -20.601) ( 0.00, 0.00, 0.00) +178: angle (200.875, 213.264, 133.858) (200.889, 213.276, 133.868) ( 0.01, 0.01, 0.01) +178: torsion ( -0.757, -2.266, 3.729) ( -0.757, -2.265, 3.730) ( 0.00, 0.00, 0.01) +178: vdw ( 0.279, -0.369, 0.219) ( 0.280, -0.369, 0.219) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 (-44.147, 39.860, 11.226) (-44.125, 39.868, 11.231) ( 0.05, 0.02, 0.05) +178: bond (-10.739, -4.993, -5.106) (-10.719, -4.989, -5.102) ( 0.19, 0.09, 0.09) +178: angle (-28.282, 44.652, 15.753) (-28.281, 44.655, 15.753) ( 0.01, 0.01, 0.00) +178: torsion ( -0.151, -0.525, 0.829) ( -0.151, -0.525, 0.830) ( 0.00, 0.01, 0.05) +178: vdw ( -2.532, 0.555, -0.056) ( -2.532, 0.555, -0.056) ( 0.00, 0.00, 0.00) +178: electro ( -2.442, 0.172, -0.193) ( -2.442, 0.172, -0.193) ( 0.00, 0.00, 0.00) +178: 16 ( 38.574, 50.678, 41.047) ( 38.592, 50.691, 41.050) ( 0.05, 0.03, 0.01) +178: bond ( -7.428, 5.996, 2.147) ( -7.412, 6.007, 2.149) ( 0.22, 0.18, 0.06) +178: angle ( 46.271, 43.224, 38.774) ( 46.273, 43.226, 38.776) ( 0.00, 0.01, 0.00) +178: torsion ( 0.129, 0.355, -0.548) ( 0.129, 0.355, -0.548) ( 0.00, 0.01, 0.03) +178: vdw ( -0.555, 0.208, -0.096) ( -0.555, 0.208, -0.096) ( 0.00, 0.00, 0.00) +178: electro ( 0.157, 0.896, 0.769) ( 0.157, 0.896, 0.769) ( 0.00, 0.00, 0.00) +178: 17 ( 71.455, 185.399, 120.770) ( 71.462, 185.421, 120.779) ( 0.01, 0.01, 0.01) +178: bond (-22.457, 185.029, 106.355) (-22.456, 185.051, 106.363) ( 0.01, 0.01, 0.01) +178: angle ( 88.062, -0.258, 19.043) ( 88.067, -0.258, 19.043) ( 0.01, 0.00, 0.00) +178: torsion ( 0.626, 1.802, -3.004) ( 0.626, 1.802, -3.003) ( 0.00, 0.01, 0.02) +178: vdw ( -0.029, -0.116, -2.337) ( -0.029, -0.116, -2.337) ( 0.00, 0.00, 0.00) +178: electro ( 5.254, -1.057, 0.713) ( 5.254, -1.057, 0.713) ( 0.00, 0.00, 0.00) +178: 18 (-95.247, -212.706, 45.184) (-95.241, -212.677, 45.186) ( 0.01, 0.01, 0.01) +178: bond ( 9.361, -210.545, 37.181) ( 9.362, -210.516, 37.183) ( 0.01, 0.01, 0.01) +178: angle (-100.474, -5.213, -4.217) (-100.469, -5.213, -4.217) ( 0.01, 0.00, 0.00) +178: torsion ( -0.174, 2.516, 14.287) ( -0.174, 2.516, 14.287) ( 0.00, 0.00, 0.00) +178: vdw ( 1.452, -0.345, -2.215) ( 1.452, -0.345, -2.215) ( 0.02, 0.00, 0.00) +178: electro ( -5.413, 0.881, 0.149) ( -5.413, 0.881, 0.149) ( 0.00, 0.00, 0.00) +178: 19 (-84.920, -114.935, -67.235) (-84.906, -114.922, -67.225) ( 0.02, 0.01, 0.01) +178: bond ( 31.603, -31.324, -25.273) ( 31.614, -31.314, -25.266) ( 0.03, 0.03, 0.03) +178: angle (-117.689, -84.412, -42.640) (-117.686, -84.410, -42.637) ( 0.00, 0.00, 0.01) +178: torsion ( -0.008, 0.089, -0.120) ( -0.008, 0.089, -0.120) ( 0.00, 0.00, 0.00) +178: vdw ( 1.174, 0.712, 0.799) ( 1.174, 0.712, 0.799) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (-48.107, -72.235, -69.589) (-48.093, -72.229, -69.574) ( 0.03, 0.01, 0.02) +178: bond (-37.263, 17.611, -41.184) (-37.252, 17.614, -41.170) ( 0.03, 0.02, 0.03) +178: angle (-10.876, -89.876, -28.612) (-10.874, -89.872, -28.611) ( 0.02, 0.00, 0.01) +178: torsion ( -0.096, -0.011, 0.083) ( -0.096, -0.011, 0.083) ( 0.00, 0.00, 0.00) +178: vdw ( 0.129, 0.040, 0.124) ( 0.129, 0.040, 0.124) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (-41.116, -95.064, -44.322) (-41.105, -95.050, -44.310) ( 0.03, 0.01, 0.03) +178: bond (-30.031, -36.047, 31.516) (-30.023, -36.035, 31.525) ( 0.03, 0.03, 0.03) +178: angle ( -8.296, -60.639, -77.213) ( -8.293, -60.637, -77.210) ( 0.03, 0.00, 0.00) +178: torsion ( 0.117, -0.076, 0.025) ( 0.117, -0.076, 0.025) ( 0.00, 0.00, 0.00) +178: vdw ( -2.906, 1.698, 1.350) ( -2.905, 1.698, 1.350) ( 0.00, 0.00, 0.00) 177: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: 49 ( 79.113, 45.542, 280.385) ( 79.148, 45.561, 280.423) ( 0.04, 0.04, 0.01) 177: bond ( 65.096, 61.024, 269.764) ( 65.121, 61.035, 269.793) ( 0.04, 0.02, 0.01) @@ -38233,6 +39379,54 @@ 177: electro ( -0.109, -0.093, 0.043) ( -0.109, -0.093, 0.043) ( 0.00, 0.00, 0.00) 177: 2 (-63.836, 37.192, 9.403) (-63.808, 37.218, 9.429) ( 0.04, 0.07, 0.28) 177: bond (-19.887, 31.641, -3.832) (-19.869, 31.659, -3.814) ( 0.09, 0.06, 0.46) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 ( 48.033, 132.616, -33.392) ( 48.055, 132.620, -33.383) ( 0.05, 0.00, 0.03) +178: bond ( 52.153, 0.195, -26.552) ( 52.176, 0.195, -26.546) ( 0.04, 0.01, 0.02) +178: angle ( -4.570, 133.610, -8.002) ( -4.569, 133.613, -7.999) ( 0.02, 0.00, 0.03) +178: torsion ( -0.007, 0.002, -0.014) ( -0.007, 0.002, -0.014) ( 0.00, 0.00, 0.00) +178: vdw ( 0.456, -1.191, 1.177) ( 0.456, -1.191, 1.177) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 ( 67.190, 61.826, 20.295) ( 67.195, 61.834, 20.318) ( 0.01, 0.01, 0.11) +178: bond ( 10.644, 23.335, 49.973) ( 10.645, 23.340, 49.996) ( 0.01, 0.02, 0.04) +178: angle ( 56.121, 38.461, -29.908) ( 56.125, 38.464, -29.907) ( 0.01, 0.01, 0.00) +178: torsion ( -0.016, 0.008, -0.000) ( -0.016, 0.008, -0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.441, 0.023, 0.229) ( 0.442, 0.023, 0.229) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 ( 96.003, 97.427, -55.295) ( 96.013, 97.441, -55.284) ( 0.01, 0.02, 0.02) +178: bond (-24.478, 34.857, -28.158) (-24.471, 34.870, -28.149) ( 0.03, 0.04, 0.03) +178: angle (121.516, 63.126, -27.444) (121.519, 63.128, -27.442) ( 0.00, 0.00, 0.01) +178: torsion ( -0.027, 0.017, 0.045) ( -0.027, 0.017, 0.045) ( 0.00, 0.00, 0.00) +178: vdw ( -1.008, -0.574, 0.262) ( -1.008, -0.574, 0.262) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 16 # gradients +178: ok 17 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (763.591, 211.175, -129.938) (763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, 208.396, -131.774) (760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, 0.202, -0.114) ( -0.445, 0.212, -0.107) ( 0.38, 0.20, 0.07) +178: torsion ( -0.043, 0.042, 0.071) ( -0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) +178: vdw ( 3.603, 2.535, 1.878) ( 3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 ( -0.090, 681.819, -423.091) ( -0.000, 681.921, -423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, 677.006, -423.243) ( 0.000, 677.098, -423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, 0.072, -0.295) ( -0.000, 0.082, -0.291) ( 0.01, 0.07, 0.12) +178: torsion ( -0.001, -0.016, -0.052) ( -0.000, -0.015, -0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, 4.757, 0.499) ( 0.000, 4.757, 0.499) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 ( -0.090, -682.022, -423.091) ( -0.000, -681.921, -423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, -677.189, -423.243) ( 0.000, -677.098, -423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, -0.091, -0.295) ( -0.000, -0.082, -0.291) ( 0.01, 0.09, 0.12) +178: torsion ( -0.001, 0.015, -0.052) ( 0.000, 0.015, -0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, -4.757, 0.499) ( -0.000, -4.757, 0.499) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (763.591, -211.337, -129.938) (763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, -208.536, -131.774) (760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, -0.222, -0.114) ( -0.445, -0.212, -0.107) ( 0.38, 0.22, 0.07) +178: torsion ( -0.043, -0.044, 0.071) ( -0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) 177: angle (-21.218, 1.942, 26.416) (-21.210, 1.950, 26.425) ( 0.04, 0.44, 0.03) 177: torsion ( -4.470, 2.457, 2.254) ( -4.470, 2.457, 2.255) ( 0.00, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -38278,6 +39472,51 @@ 177: angle (-25.736, 17.614, 80.518) (-25.726, 17.623, 80.527) ( 0.04, 0.05, 0.01) 177: torsion ( -2.011, -0.575, 3.948) ( -2.011, -0.575, 3.948) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 3.603, -2.535, 1.878) ( 3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-341.903, 475.989, -552.554) (-341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, 473.237, -551.537) (-337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( -0.043, 0.489, 0.094) ( -0.035, 0.499, 0.101) ( 0.03, 0.50, 0.06) +178: torsion ( 0.040, 0.033, -0.048) ( 0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, 2.230, -1.064) ( -4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-341.903, -476.173, -552.554) (-341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, -473.399, -551.537) (-337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( -0.043, -0.509, 0.094) ( -0.035, -0.499, 0.101) ( 0.03, 0.52, 0.06) +178: torsion ( 0.040, -0.034, -0.048) ( 0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, -2.230, -1.064) ( -4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-763.780, 211.175, -129.938) (-763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, 208.396, -131.774) (-760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, 0.202, -0.114) ( 0.445, 0.212, -0.107) ( 0.37, 0.20, 0.07) +178: torsion ( 0.042, 0.042, 0.071) ( 0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, 2.535, 1.878) ( -3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-763.780, -211.337, -129.938) (-763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, -208.536, -131.774) (-760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, -0.222, -0.114) ( 0.445, -0.212, -0.107) ( 0.37, 0.22, 0.07) +178: torsion ( 0.042, -0.044, 0.071) ( 0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, -2.535, 1.878) ( -3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 (475.989, 552.444, 341.770) (476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) +178: bond (473.237, 551.443, 337.686) (473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, -0.107, 0.027) ( 0.499, -0.101, 0.035) ( 0.50, 0.07, 0.02) +178: torsion ( 0.033, 0.045, -0.041) ( 0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, 1.064, 4.099) ( 2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 (129.863, 763.591, 211.175) (129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, 760.485, 208.396) (131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, -0.453, 0.202) ( 0.107, -0.445, 0.212) ( 0.06, 0.38, 0.20) +178: torsion ( -0.074, -0.043, 0.042) ( -0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, 3.603, 2.535) ( -1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (129.863, -763.780, 211.175) (129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, -760.656, 208.396) (131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, 0.436, 0.202) ( 0.107, 0.445, 0.212) ( 0.06, 0.37, 0.20) +178: torsion ( -0.074, 0.042, 0.042) ( -0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, -3.603, 2.535) ( -1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (475.989, -552.554, 341.770) (476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) 177: vdw ( 13.550, -13.548, -1.907) ( 13.551, -13.547, -1.907) ( 0.00, 0.00, 0.01) 177: electro ( -0.006, 0.221, 0.027) ( -0.006, 0.221, 0.027) ( 0.00, 0.00, 0.00) 177: 9 ( 9.873, 27.136, -47.477) ( 9.901, 27.163, -47.450) ( 0.29, 0.10, 0.06) @@ -38367,6 +39606,50 @@ 177: 21 ( 50.906, -23.098, -16.714) ( 50.934, -23.072, -16.686) ( 0.06, 0.11, 0.17) 177: bond (114.995, -1.709, -14.139) (115.014, -1.693, -14.122) ( 0.02, 0.96, 0.12) 177: angle (-67.309, -23.081, -4.995) (-67.299, -23.072, -4.984) ( 0.01, 0.04, 0.20) +178: bond (473.237, -551.537, 337.686) (473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, 0.094, 0.027) ( 0.499, 0.101, 0.035) ( 0.50, 0.06, 0.02) +178: torsion ( 0.033, -0.048, -0.041) ( 0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, -1.064, 4.099) ( 2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (552.444, -341.903, -476.173) (552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, -337.801, -473.399) (551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, -0.043, -0.509) ( -0.101, -0.035, -0.499) ( 0.07, 0.03, 0.52) +178: torsion ( 0.045, 0.040, -0.034) ( 0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, -4.099, -2.230) ( 1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 (-211.337, 129.863, -763.780) (-211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, 131.714, -760.656) (-208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, 0.101, 0.436) ( -0.212, 0.107, 0.445) ( 0.22, 0.06, 0.37) +178: torsion ( -0.044, -0.074, 0.042) ( -0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( -2.535, -1.879, -3.603) ( -2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 (552.444, -341.903, 475.989) (552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, -337.801, 473.237) (551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, -0.043, 0.489) ( -0.101, -0.035, 0.499) ( 0.07, 0.03, 0.50) +178: torsion ( 0.045, 0.040, 0.033) ( 0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, -4.099, 2.230) ( 1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 (-682.022, 423.048, -0.090) (-681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) +178: bond (-677.189, 423.212, -0.078) (-677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) +178: angle ( -0.091, 0.287, -0.011) ( -0.082, 0.291, 0.000) ( 0.09, 0.11, 0.01) +178: torsion ( 0.015, 0.048, -0.001) ( 0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( -4.757, -0.499, -0.000) ( -4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 17 (341.770, -476.173, -552.554) (341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, -473.399, -551.537) (337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, -0.509, 0.094) ( 0.035, -0.499, 0.101) ( 0.02, 0.52, 0.06) +178: torsion ( -0.041, -0.034, -0.048) ( -0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, -2.230, -1.064) ( 4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (-476.173, 552.444, 341.770) (-476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, 551.443, 337.686) (-473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, -0.107, 0.027) ( -0.499, -0.101, 0.035) ( 0.52, 0.07, 0.02) +178: torsion ( -0.034, 0.045, -0.041) ( -0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( -2.230, 1.064, 4.099) ( -2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 (-211.337, 129.863, 763.591) (-211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, 131.714, 760.485) (-208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, 0.101, -0.453) ( -0.212, 0.107, -0.445) ( 0.22, 0.06, 0.38) 177: torsion ( -2.620, -2.152, 2.914) ( -2.620, -2.152, 2.915) ( 0.01, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.715, 3.885, -0.499) ( 5.715, 3.886, -0.499) ( 0.00, 0.00, 0.00) @@ -38412,6 +39695,50 @@ 177: torsion ( -0.358, -1.930, 0.806) ( -0.357, -1.930, 0.806) ( 0.01, 0.01, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -5.096, 4.534, 18.317) ( -5.096, 4.534, 18.318) ( 0.01, 0.01, 0.00) +178: torsion ( -0.044, -0.074, -0.043) ( -0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) +178: vdw ( -2.535, -1.879, 3.603) ( -2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (211.175, 129.863, -763.780) (211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, 131.714, -760.656) (208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, 0.101, 0.436) ( 0.212, 0.107, 0.445) ( 0.20, 0.06, 0.37) +178: torsion ( 0.042, -0.074, 0.042) ( 0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, -1.879, -3.603) ( 2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (341.770, 475.989, -552.554) (341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, 473.237, -551.537) (337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, 0.489, 0.094) ( 0.035, 0.499, 0.101) ( 0.02, 0.50, 0.06) +178: torsion ( -0.041, 0.033, -0.048) ( -0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, 2.230, -1.064) ( 4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (423.048, -0.090, 681.819) (423.070, -0.000, 681.921) ( 0.01, 0.82, 0.01) +178: bond (423.212, -0.078, 677.006) (423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) +178: angle ( 0.287, -0.011, 0.072) ( 0.291, -0.000, 0.082) ( 0.11, 0.01, 0.07) +178: torsion ( 0.048, -0.001, -0.016) ( 0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) +178: vdw ( -0.499, -0.000, 4.757) ( -0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 (552.444, 341.770, -476.173) (552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, 337.686, -473.399) (551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, 0.027, -0.509) ( -0.101, 0.035, -0.499) ( 0.07, 0.02, 0.52) +178: torsion ( 0.045, -0.041, -0.034) ( 0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, 4.099, -2.230) ( 1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-129.938, -763.780, 211.175) (-129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, -760.656, 208.396) (-131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, 0.436, 0.202) ( -0.107, 0.445, 0.212) ( 0.07, 0.37, 0.20) +178: torsion ( 0.071, 0.042, 0.042) ( 0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, -3.603, 2.535) ( 1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 (-211.337, -129.938, -763.780) (-211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, -131.774, -760.656) (-208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, -0.114, 0.436) ( -0.212, -0.107, 0.445) ( 0.22, 0.07, 0.37) +178: torsion ( -0.044, 0.071, 0.042) ( -0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( -2.535, 1.878, -3.603) ( -2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 (-476.173, -552.554, 341.770) (-476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, -551.537, 337.686) (-473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, 0.094, 0.027) ( -0.499, 0.101, 0.035) ( 0.52, 0.06, 0.02) +178: torsion ( -0.034, -0.048, -0.041) ( -0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) +178: vdw ( -2.230, -1.064, 4.099) ( -2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) 177: electro ( 0.128, -0.069, -0.547) ( 0.128, -0.069, -0.547) ( 0.00, 0.00, 0.00) 177: 28 ( 8.497, -0.257, -5.188) ( 8.512, -0.251, -5.172) ( 0.18, 0.15, 0.31) 177: bond ( 14.780, 7.587, 0.109) ( 14.794, 7.591, 0.120) ( 0.09, 0.05, 0.12) @@ -38502,6 +39829,51 @@ 177: angle ( 4.852, 4.160, -1.680) ( 4.853, 4.163, -1.679) ( 0.03, 0.06, 0.04) 177: torsion ( 2.807, 2.075, -1.093) ( 2.807, 2.075, -1.093) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 (552.444, 341.770, 475.989) (552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (551.443, 337.686, 473.237) (551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( -0.107, 0.027, 0.489) ( -0.101, 0.035, 0.499) ( 0.07, 0.02, 0.50) +178: torsion ( 0.045, -0.041, 0.033) ( 0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( 1.064, 4.099, 2.230) ( 1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 (-682.022, -423.091, -0.090) (-681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) +178: bond (-677.189, -423.243, -0.078) (-677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) +178: angle ( -0.091, -0.295, -0.011) ( -0.082, -0.291, 0.000) ( 0.09, 0.12, 0.01) +178: torsion ( 0.015, -0.052, -0.001) ( 0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( -4.757, 0.499, -0.000) ( -4.757, 0.499, -0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 29 (211.175, -129.938, -763.780) (211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, -131.774, -760.656) (208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, -0.114, 0.436) ( 0.212, -0.107, 0.445) ( 0.20, 0.07, 0.37) +178: torsion ( 0.042, 0.071, 0.042) ( 0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, 1.878, -3.603) ( 2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 (681.819, 423.048, -0.090) (681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) +178: bond (677.006, 423.212, -0.078) (677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) +178: angle ( 0.072, 0.287, -0.011) ( 0.082, 0.291, 0.000) ( 0.07, 0.11, 0.01) +178: torsion ( -0.016, 0.048, -0.001) ( -0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( 4.757, -0.499, -0.000) ( 4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 31 (423.048, -0.090, -682.022) (423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) +178: bond (423.212, -0.078, -677.189) (423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) +178: angle ( 0.287, -0.011, -0.091) ( 0.291, 0.000, -0.082) ( 0.11, 0.01, 0.09) +178: torsion ( 0.048, -0.001, 0.015) ( 0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) +178: vdw ( -0.499, -0.000, -4.757) ( -0.499, -0.000, -4.757) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 (-129.938, 763.591, 211.175) (-129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, 760.485, 208.396) (-131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, -0.453, 0.202) ( -0.107, -0.445, 0.212) ( 0.07, 0.38, 0.20) +178: torsion ( 0.071, -0.043, 0.042) ( 0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, 3.603, 2.535) ( 1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 33 (-211.337, -129.938, 763.591) (-211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (-208.536, -131.774, 760.485) (-208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( -0.222, -0.114, -0.453) ( -0.212, -0.107, -0.445) ( 0.22, 0.07, 0.38) +178: torsion ( -0.044, 0.071, -0.043) ( -0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) +178: vdw ( -2.535, 1.878, 3.603) ( -2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 34 (681.819, -423.091, -0.090) (681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) +178: bond (677.006, -423.243, -0.078) (677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) 177: vdw ( -0.707, -3.828, 0.904) ( -0.707, -3.828, 0.904) ( 0.00, 0.00, 0.00) 177: electro ( 0.110, 0.099, 0.061) ( 0.110, 0.099, 0.061) ( 0.00, 0.00, 0.00) 177: 41 ( -2.273, 10.453, 6.209) ( -2.268, 10.457, 6.219) ( 0.24, 0.04, 0.16) @@ -38591,6 +39963,50 @@ 177: 53 ( -6.772, 4.115, 19.114) ( -6.767, 4.123, 19.121) ( 0.07, 0.20, 0.04) 177: bond ( -7.768, 13.770, 12.651) ( -7.765, 13.777, 12.656) ( 0.03, 0.05, 0.04) 177: angle ( -6.357, -8.669, 5.534) ( -6.355, -8.668, 5.535) ( 0.03, 0.02, 0.02) +178: angle ( 0.072, -0.295, -0.011) ( 0.082, -0.291, 0.000) ( 0.07, 0.12, 0.01) +178: torsion ( -0.016, -0.052, -0.001) ( -0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) +178: vdw ( 4.757, 0.499, -0.000) ( 4.757, 0.499, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 35 (-552.554, 341.770, -476.173) (-552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, 337.686, -473.399) (-551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, 0.027, -0.509) ( 0.101, 0.035, -0.499) ( 0.06, 0.02, 0.52) +178: torsion ( -0.048, -0.041, -0.034) ( -0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, 4.099, -2.230) ( -1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 36 (-552.554, 341.770, 475.989) (-552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, 337.686, 473.237) (-551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, 0.027, 0.489) ( 0.101, 0.035, 0.499) ( 0.06, 0.02, 0.50) +178: torsion ( -0.048, -0.041, 0.033) ( -0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, 4.099, 2.230) ( -1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 37 (-423.091, -0.090, 681.819) (-423.070, 0.000, 681.921) ( 0.01, 0.82, 0.01) +178: bond (-423.243, -0.078, 677.006) (-423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) +178: angle ( -0.295, -0.011, 0.072) ( -0.291, 0.000, 0.082) ( 0.12, 0.01, 0.07) +178: torsion ( -0.052, -0.001, -0.016) ( -0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) +178: vdw ( 0.499, -0.000, 4.757) ( 0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 38 (-552.554, -341.903, -476.173) (-552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, -337.801, -473.399) (-551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, -0.043, -0.509) ( 0.101, -0.035, -0.499) ( 0.06, 0.03, 0.52) +178: torsion ( -0.048, 0.040, -0.034) ( -0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, -4.099, -2.230) ( -1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 39 (-552.554, -341.903, 475.989) (-552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) +178: bond (-551.537, -337.801, 473.237) (-551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) +178: angle ( 0.094, -0.043, 0.489) ( 0.101, -0.035, 0.499) ( 0.06, 0.03, 0.50) +178: torsion ( -0.048, 0.040, 0.033) ( -0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) +178: vdw ( -1.064, -4.099, 2.230) ( -1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 40 (211.175, -129.938, 763.591) (211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, -131.774, 760.485) (208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, -0.114, -0.453) ( 0.212, -0.107, -0.445) ( 0.20, 0.07, 0.38) +178: torsion ( 0.042, 0.071, -0.043) ( 0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, 1.878, 3.603) ( 2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 41 (-476.173, -552.554, -341.903) (-476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, -551.537, -337.801) (-473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, 0.094, -0.043) ( -0.499, 0.101, -0.035) ( 0.52, 0.06, 0.03) +178: torsion ( -0.034, -0.048, 0.040) ( -0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) 177: torsion ( 3.944, 1.224, 1.087) ( 3.944, 1.224, 1.087) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 3.332, -2.032, -0.117) ( 3.332, -2.032, -0.117) ( 0.00, 0.01, 0.00) @@ -38636,6 +40052,50 @@ 177: torsion ( -0.575, 0.888, 1.138) ( -0.575, 0.888, 1.138) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.404, -0.292, 0.487) ( 5.404, -0.292, 0.487) ( 0.00, 0.00, 0.00) +178: vdw ( -2.230, -1.064, -4.099) ( -2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 42 (-763.780, 211.175, 129.863) (-763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, 208.396, 131.714) (-760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, 0.202, 0.101) ( 0.445, 0.212, 0.107) ( 0.37, 0.20, 0.06) +178: torsion ( 0.042, 0.042, -0.074) ( 0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, 2.535, -1.879) ( -3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 43 (475.989, -552.554, -341.903) (476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (473.237, -551.537, -337.801) (473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, 0.094, -0.043) ( 0.499, 0.101, -0.035) ( 0.50, 0.06, 0.03) +178: torsion ( 0.033, -0.048, 0.040) ( 0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, -1.064, -4.099) ( 2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 44 (129.863, 763.591, -211.337) (129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, 760.485, -208.536) (131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, -0.453, -0.222) ( 0.107, -0.445, -0.212) ( 0.06, 0.38, 0.22) +178: torsion ( -0.074, -0.043, -0.044) ( -0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, 3.603, -2.535) ( -1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 45 (-129.938, 763.591, -211.337) (-129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, 760.485, -208.536) (-131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, -0.453, -0.222) ( -0.107, -0.445, -0.212) ( 0.07, 0.38, 0.22) +178: torsion ( 0.071, -0.043, -0.044) ( 0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, 3.603, -2.535) ( 1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 46 (129.863, -763.780, -211.337) (129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (131.714, -760.656, -208.536) (131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( 0.101, 0.436, -0.222) ( 0.107, 0.445, -0.212) ( 0.06, 0.37, 0.22) +178: torsion ( -0.074, 0.042, -0.044) ( -0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( -1.879, -3.603, -2.535) ( -1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 47 (-341.903, -476.173, 552.444) (-341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, -473.399, 551.443) (-337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) +178: angle ( -0.043, -0.509, -0.107) ( -0.035, -0.499, -0.101) ( 0.03, 0.52, 0.07) +178: torsion ( 0.040, -0.034, 0.045) ( 0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, -2.230, 1.064) ( -4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 48 (-423.091, -0.090, -682.022) (-423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) +178: bond (-423.243, -0.078, -677.189) (-423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) +178: angle ( -0.295, -0.011, -0.091) ( -0.291, 0.000, -0.082) ( 0.12, 0.01, 0.09) +178: torsion ( -0.052, -0.001, 0.015) ( -0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) +178: vdw ( 0.499, -0.000, -4.757) ( 0.499, 0.000, -4.757) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: electro ( 0.171, 0.023, 0.023) ( 0.171, 0.023, 0.023) ( 0.00, 0.00, 0.00) 177: 60 ( -3.589, -9.768, -9.617) ( -3.587, -9.766, -9.603) ( 0.07, 0.02, 0.14) 177: bond ( 0.325, -1.894, -13.079) ( 0.325, -1.894, -13.065) ( 0.00, 0.02, 0.11) @@ -38681,6 +40141,50 @@ 177: electro ( 0.017, -0.008, -0.136) ( 0.017, -0.008, -0.136) ( 0.00, 0.00, 0.00) 177: 66 ( -9.115, -9.006, -1.471) ( -9.113, -8.992, -1.468) ( 0.03, 0.15, 0.18) 177: bond ( -0.323, -2.331, -0.063) ( -0.323, -2.317, -0.063) ( 0.01, 0.59, 0.00) +178: 49 (211.175, 129.863, 763.591) (211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) +178: bond (208.396, 131.714, 760.485) (208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) +178: angle ( 0.202, 0.101, -0.453) ( 0.212, 0.107, -0.445) ( 0.20, 0.06, 0.38) +178: torsion ( 0.042, -0.074, -0.043) ( 0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) +178: vdw ( 2.535, -1.879, 3.603) ( 2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 50 (-476.173, 552.444, -341.903) (-476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (-473.399, 551.443, -337.801) (-473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( -0.509, -0.107, -0.043) ( -0.499, -0.101, -0.035) ( 0.52, 0.07, 0.03) +178: torsion ( -0.034, 0.045, 0.040) ( -0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) +178: vdw ( -2.230, 1.064, -4.099) ( -2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 51 (-129.938, -763.780, -211.337) (-129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) +178: bond (-131.774, -760.656, -208.536) (-131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) +178: angle ( -0.114, 0.436, -0.222) ( -0.107, 0.445, -0.212) ( 0.07, 0.37, 0.22) +178: torsion ( 0.071, 0.042, -0.044) ( 0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) +178: vdw ( 1.878, -3.603, -2.535) ( 1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 52 (341.770, -476.173, 552.444) (341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, -473.399, 551.443) (337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, -0.509, -0.107) ( 0.035, -0.499, -0.101) ( 0.02, 0.52, 0.07) +178: torsion ( -0.041, -0.034, 0.045) ( -0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, -2.230, 1.064) ( 4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 53 (763.591, 211.175, 129.863) (763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, 208.396, 131.714) (760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, 0.202, 0.101) ( -0.445, 0.212, 0.107) ( 0.38, 0.20, 0.06) +178: torsion ( -0.043, 0.042, -0.074) ( -0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( 3.603, 2.535, -1.879) ( 3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 54 ( -0.090, 681.819, 423.048) ( 0.000, 681.921, 423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, 677.006, 423.212) ( 0.000, 677.098, 423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, 0.072, 0.287) ( 0.000, 0.082, 0.291) ( 0.01, 0.07, 0.11) +178: torsion ( -0.001, -0.016, 0.048) ( 0.000, -0.015, 0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, 4.757, -0.499) ( -0.000, 4.757, -0.499) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 55 (341.770, 475.989, 552.444) (341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (337.686, 473.237, 551.443) (337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) +178: angle ( 0.027, 0.489, -0.107) ( 0.035, 0.499, -0.101) ( 0.02, 0.50, 0.07) +178: torsion ( -0.041, 0.033, 0.045) ( -0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( 4.099, 2.230, 1.064) ( 4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 56 (-341.903, 475.989, 552.444) (-341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) +178: bond (-337.801, 473.237, 551.443) (-337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) 177: angle ( 11.074, -1.131, -15.051) ( 11.076, -1.131, -15.049) ( 0.02, 0.00, 0.02) 177: torsion ( -2.233, 0.331, -0.749) ( -2.233, 0.331, -0.749) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -38725,6 +40229,144 @@ 177: bond ( -5.252, 1.505, -5.857) ( -5.246, 1.506, -5.849) ( 0.12, 0.04, 0.13) 177: angle ( 16.316, -1.564, -15.037) ( 16.317, -1.562, -15.036) ( 0.01, 0.13, 0.01) 177: torsion ( 0.522, 0.865, -0.245) ( 0.522, 0.865, -0.245) ( 0.00, 0.00, 0.00) +178: angle ( -0.043, 0.489, -0.107) ( -0.035, 0.499, -0.101) ( 0.03, 0.50, 0.07) +178: torsion ( 0.040, 0.033, 0.045) ( 0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) +178: vdw ( -4.099, 2.230, 1.064) ( -4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 57 (475.989, 552.444, -341.903) (476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) +178: bond (473.237, 551.443, -337.801) (473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) +178: angle ( 0.489, -0.107, -0.043) ( 0.499, -0.101, -0.035) ( 0.50, 0.07, 0.03) +178: torsion ( 0.033, 0.045, 0.040) ( 0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) +178: vdw ( 2.230, 1.064, -4.099) ( 2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 58 (-763.780, -211.337, 129.863) (-763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (-760.656, -208.536, 131.714) (-760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( 0.436, -0.222, 0.101) ( 0.445, -0.212, 0.107) ( 0.37, 0.22, 0.06) +178: torsion ( 0.042, -0.044, -0.074) ( 0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( -3.603, -2.535, -1.879) ( -3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 59 (763.591, -211.337, 129.863) (763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) +178: bond (760.485, -208.536, 131.714) (760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) +178: angle ( -0.453, -0.222, 0.101) ( -0.445, -0.212, 0.107) ( 0.38, 0.22, 0.06) +178: torsion ( -0.043, -0.044, -0.074) ( -0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) +178: vdw ( 3.603, -2.535, -1.879) ( 3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 60 ( -0.090, -682.022, 423.048) ( 0.000, -681.921, 423.070) ( 0.82, 0.01, 0.01) +178: bond ( -0.078, -677.189, 423.212) ( 0.000, -677.098, 423.228) ( 0.61, 0.01, 0.00) +178: angle ( -0.011, -0.091, 0.287) ( 0.000, -0.082, 0.291) ( 0.01, 0.09, 0.11) +178: torsion ( -0.001, 0.015, 0.048) ( 0.000, 0.015, 0.050) ( 0.00, 0.00, 0.01) +178: vdw ( -0.000, -4.757, -0.499) ( 0.000, -4.757, -0.499) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 18 # gradients +178: ok 19 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-26.365, -6.735, -0.035) (-26.271, -6.630, -0.032) ( 0.36, 1.56, 0.01) +178: bond (-51.407, -21.524, -0.453) (-51.328, -21.431, -0.453) ( 0.15, 0.43, 0.00) +178: angle ( 28.516, 23.010, 2.629) ( 28.532, 23.022, 2.628) ( 0.05, 0.05, 0.02) +178: torsion ( 0.028, 0.027, -2.311) ( 0.028, 0.027, -2.306) ( 0.00, 0.00, 0.18) +178: vdw ( -3.503, -8.248, 0.099) ( -3.503, -8.248, 0.099) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 ( 42.577, 18.173, 0.053) ( 42.671, 18.274, 0.057) ( 0.22, 0.56, 0.02) +178: bond ( 79.259, -24.256, -0.982) ( 79.338, -24.166, -0.981) ( 0.10, 0.37, 0.03) +178: angle (-31.061, 47.195, 3.394) (-31.046, 47.207, 3.394) ( 0.05, 0.02, 0.01) +178: torsion ( -0.034, 0.018, -1.739) ( -0.034, 0.018, -1.736) ( 0.00, 0.00, 0.20) +178: vdw ( -5.588, -4.785, -0.620) ( -5.587, -4.784, -0.620) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 (1481.239, -10.907, -17.547) (1481.306, -10.812, -17.538) ( 0.00, 0.88, 0.05) +178: bond (1482.386, 49.293, -17.062) (1482.436, 49.379, -17.056) ( 0.00, 0.17, 0.03) +178: angle ( -3.766, -60.057, -0.119) ( -3.750, -60.047, -0.117) ( 0.43, 0.02, 0.02) +178: torsion ( 0.015, -0.012, -0.359) ( 0.015, -0.012, -0.357) ( 0.00, 0.00, 0.09) +178: vdw ( 2.605, -0.132, -0.008) ( 2.605, -0.132, -0.008) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (218.197, 351.442, -5.584) (218.285, 351.514, -5.579) ( 0.04, 0.02, 0.09) +178: bond (156.798, 315.167, -4.502) (156.875, 315.223, -4.500) ( 0.05, 0.02, 0.06) +178: angle ( 55.844, 32.080, -0.601) ( 55.856, 32.094, -0.601) ( 0.02, 0.05, 0.00) +178: torsion ( -0.002, -0.005, 0.943) ( -0.002, -0.005, 0.946) ( 0.00, 0.00, 0.24) +178: vdw ( 5.556, 4.201, -1.424) ( 5.556, 4.201, -1.424) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-203.363, -391.514, -1.242) (-203.352, -391.496, -1.239) ( 0.01, 0.00, 0.19) +178: bond (-224.009, -386.559, 5.182) (-224.002, -386.542, 5.184) ( 0.00, 0.00, 0.04) +178: angle ( -4.111, 2.380, 0.062) ( -4.107, 2.381, 0.062) ( 0.08, 0.05, 0.00) +178: torsion ( 0.004, 0.005, 0.542) ( 0.004, 0.005, 0.542) ( 0.00, 0.00, 0.03) +178: vdw ( 24.753, -7.340, -7.027) ( 24.754, -7.340, -7.027) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-745.376, 1325.888, -16.743) (-745.286, 1325.961, -16.734) ( 0.01, 0.01, 0.06) +178: bond (-680.841, 1288.888, -17.462) (-680.761, 1288.945, -17.456) ( 0.01, 0.00, 0.03) +178: angle (-62.286, 33.325, 2.422) (-62.276, 33.341, 2.424) ( 0.02, 0.05, 0.06) +178: torsion ( -0.001, -0.005, -1.701) ( -0.001, -0.005, -1.699) ( 0.00, 0.00, 0.14) +178: vdw ( -2.248, 3.679, -0.003) ( -2.248, 3.679, -0.003) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-379.576, -9.468, -4.080) (-379.510, -9.372, -4.075) ( 0.02, 1.02, 0.12) +178: bond (-388.385, 67.010, -2.879) (-388.333, 67.095, -2.877) ( 0.01, 0.13, 0.08) +178: angle ( 9.372, -71.185, -1.456) ( 9.385, -71.173, -1.456) ( 0.14, 0.02, 0.03) +178: torsion ( -0.012, -0.012, 1.120) ( -0.012, -0.012, 1.123) ( 0.00, 0.00, 0.27) +178: vdw ( -0.551, -5.281, -0.866) ( -0.550, -5.281, -0.866) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (437.367, -12.590, 0.525) (437.388, -12.583, 0.527) ( 0.00, 0.06, 0.12) +178: bond (440.100, -5.846, 2.920) (440.121, -5.844, 2.922) ( 0.00, 0.03, 0.06) +178: angle ( 0.050, 3.730, -0.126) ( 0.050, 3.734, -0.126) ( 0.00, 0.12, 0.00) +178: torsion ( -0.001, 0.001, 0.156) ( -0.001, 0.001, 0.157) ( 0.00, 0.00, 0.01) +178: vdw ( -2.782, -10.475, -2.426) ( -2.782, -10.474, -2.426) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 (-1298.501, -414.353, -25.601) (-1298.426, -414.267, -25.591) ( 0.01, 0.02, 0.04) +178: bond (-1389.179, -512.381, -26.576) (-1389.117, -512.307, -26.570) ( 0.00, 0.01, 0.02) +178: angle ( 90.035, 97.583, 1.312) ( 90.048, 97.595, 1.314) ( 0.02, 0.01, 0.15) +178: torsion ( -0.002, 0.019, -0.340) ( -0.002, 0.019, -0.338) ( 0.00, 0.00, 0.08) +178: vdw ( 0.645, 0.427, 0.003) ( 0.645, 0.427, 0.003) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 (-172.645, 75.624, 0.228) (-172.591, 75.695, 0.232) ( 0.03, 0.09, 0.08) +178: bond (-98.169, 9.837, 0.225) (-98.126, 9.903, 0.225) ( 0.04, 0.68, 0.01) +178: angle (-68.504, 69.057, -0.619) (-68.494, 69.061, -0.617) ( 0.02, 0.01, 0.11) +178: torsion ( 0.018, -0.014, 1.257) ( 0.018, -0.014, 1.258) ( 0.00, 0.00, 0.09) +178: vdw ( -5.989, -3.255, -0.635) ( -5.989, -3.255, -0.635) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 ( -1.370, -112.984, -1.408) ( -1.281, -112.907, -1.405) ( 6.45, 0.07, 0.18) +178: bond ( 10.704, 61.334, 0.663) ( 10.779, 61.399, 0.664) ( 0.70, 0.10, 0.05) +178: angle (-16.150, -176.774, -2.413) (-16.137, -176.761, -2.413) ( 0.08, 0.01, 0.01) +178: torsion ( -0.004, -0.005, 0.241) ( -0.004, -0.005, 0.243) ( 0.00, 0.00, 0.05) +178: vdw ( 4.081, 2.460, 0.102) ( 4.081, 2.460, 0.102) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (1511.671, 514.801, 32.839) (1511.714, 514.855, 32.892) ( 0.00, 0.01, 0.16) +178: bond (1515.153, 517.997, 31.429) (1515.184, 518.038, 31.470) ( 0.00, 0.01, 0.13) +178: angle ( -2.913, -1.712, 0.561) ( -2.901, -1.699, 0.572) ( 0.43, 0.76, 0.58) +178: torsion ( -0.009, -0.018, 0.871) ( -0.009, -0.018, 0.871) ( 0.00, 0.00, 0.03) +178: vdw ( -0.560, -1.465, -0.022) ( -0.560, -1.465, -0.022) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (-1597.410, -19.629, 16.286) (-1597.368, -19.574, 16.339) ( 0.00, 0.28, 0.32) +178: bond (-1606.438, -16.395, 16.722) (-1606.408, -16.353, 16.764) ( 0.00, 0.25, 0.25) +178: angle ( 6.182, 1.035, -0.764) ( 6.194, 1.048, -0.753) ( 0.20, 1.27, 0.80) +178: torsion ( 0.004, 0.001, 0.323) ( 0.004, 0.001, 0.323) ( 0.00, 0.00, 0.01) +178: vdw ( 2.842, -4.270, 0.006) ( 2.843, -4.270, 0.006) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 (767.883, -1400.424, 14.698) (767.935, -1400.378, 14.751) ( 0.01, 0.00, 0.36) +178: bond (773.726, -1413.341, 15.101) (773.765, -1413.308, 15.143) ( 0.01, 0.00, 0.28) +178: angle ( -2.491, 8.410, -1.096) ( -2.478, 8.422, -1.085) ( 0.52, 0.15, 0.96) +178: torsion ( -0.003, 0.007, 0.696) ( -0.003, 0.007, 0.696) ( 0.00, 0.00, 0.02) +178: vdw ( -3.349, 4.500, -0.003) ( -3.348, 4.501, -0.003) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 ( 2.573, 35.827, 0.685) ( 2.579, 35.856, 0.685) ( 0.23, 0.08, 0.03) +178: bond ( -0.167, 36.326, 0.800) ( -0.167, 36.355, 0.800) ( 0.00, 0.08, 0.01) +178: angle ( -1.606, 0.002, -0.444) ( -1.600, 0.002, -0.444) ( 0.35, 0.00, 0.01) +178: torsion ( 0.001, -0.006, 0.275) ( 0.001, -0.006, 0.276) ( 0.00, 0.00, 0.01) +178: vdw ( 4.345, -0.496, 0.053) ( 4.345, -0.496, 0.053) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( -5.358, -55.102, -3.092) ( -5.354, -55.074, -3.088) ( 0.06, 0.05, 0.13) +178: bond ( -0.905, -54.774, -2.312) ( -0.905, -54.746, -2.313) ( 0.02, 0.05, 0.01) +178: angle ( 2.713, -0.017, -0.653) ( 2.717, -0.017, -0.649) ( 0.12, 0.00, 0.27) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -7.166, -0.310, -0.127) ( -7.166, -0.310, -0.127) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 17 (-23.805, 13.685, 42.227) (-23.797, 13.691, 42.247) ( 0.04, 0.04, 0.05) +178: bond (-23.472, 15.259, 41.413) (-23.466, 15.262, 41.432) ( 0.03, 0.02, 0.05) +178: angle ( 0.354, -0.124, 0.245) ( 0.356, -0.120, 0.246) ( 0.09, 0.04, 0.03) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -0.687, -1.450, 0.570) ( -0.687, -1.450, 0.570) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (-26.013, 17.980, -45.828) (-26.004, 17.987, -45.809) ( 0.03, 0.04, 0.04) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-14.285, 2.813, 9.371) (-14.285, 2.813, 9.371) ( 0.00, 0.00, 0.00) 177: electro ( -0.017, -0.168, -0.111) ( -0.017, -0.168, -0.111) ( 0.00, 0.00, 0.00) @@ -38774,6 +40416,55 @@ 177: bond ( 3.149, 11.268, -3.764) ( 3.171, 11.298, -3.757) ( 0.73, 0.27, 0.19) 177: angle ( 6.039, -82.872, 35.774) ( 6.047, -82.864, 35.776) ( 0.14, 0.01, 0.01) 177: torsion ( 2.826, -1.640, -8.348) ( 2.826, -1.640, -8.344) ( 0.01, 0.05, 0.04) +178: bond (-25.679, 20.707, -44.275) (-25.673, 20.711, -44.257) ( 0.02, 0.02, 0.04) +178: angle ( 0.650, -0.562, -0.642) ( 0.653, -0.559, -0.640) ( 0.17, 0.19, 0.09) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -0.984, -2.165, -0.912) ( -0.984, -2.165, -0.912) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 ( 18.649, 13.540, -51.805) ( 18.654, 13.545, -51.781) ( 0.03, 0.04, 0.05) +178: bond ( 17.904, 14.252, -51.223) ( 17.907, 14.254, -51.200) ( 0.01, 0.01, 0.05) +178: angle ( -0.297, 0.111, -0.072) ( -0.295, 0.115, -0.071) ( 0.09, 0.04, 0.00) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 1.042, -0.823, -0.511) ( 1.042, -0.823, -0.511) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 ( 26.856, -48.497, 14.020) ( 26.862, -48.474, 14.025) ( 0.02, 0.05, 0.04) +178: bond ( 19.705, -50.862, 13.120) ( 19.708, -50.840, 13.122) ( 0.02, 0.04, 0.01) +178: angle ( -4.217, -1.717, -0.326) ( -4.214, -1.717, -0.322) ( 0.07, 0.04, 0.13) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 11.368, 4.083, 1.226) ( 11.368, 4.083, 1.226) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 ( 26.291, 34.034, 41.064) ( 26.297, 34.049, 41.078) ( 0.02, 0.04, 0.04) +178: bond ( 19.193, 38.169, 38.169) ( 19.196, 38.181, 38.181) ( 0.01, 0.03, 0.03) +178: angle ( -1.707, 1.023, -0.171) ( -1.704, 1.026, -0.169) ( 0.17, 0.22, 0.04) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 8.805, -5.158, 3.066) ( 8.806, -5.158, 3.066) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (-45.738, 8.622, 38.333) (-45.719, 8.625, 38.345) ( 0.04, 0.04, 0.03) +178: bond (-45.865, -2.697, 34.786) (-45.848, -2.697, 34.796) ( 0.04, 0.01, 0.03) +178: angle ( -0.123, -3.161, -0.408) ( -0.122, -3.158, -0.406) ( 0.02, 0.11, 0.11) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.251, 14.480, 3.955) ( 0.251, 14.480, 3.955) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 ( 7.676, 59.393, 23.469) ( 7.690, 59.410, 23.476) ( 0.17, 0.03, 0.03) +178: bond ( 35.496, 42.507, 18.313) ( 35.506, 42.521, 18.315) ( 0.03, 0.03, 0.01) +178: angle ( 5.136, -3.971, -0.748) ( 5.138, -3.970, -0.744) ( 0.04, 0.04, 0.28) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw (-32.955, 20.858, 5.905) (-32.954, 20.858, 5.905) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-16.429, 12.100, -51.807) (-16.423, 12.105, -51.782) ( 0.04, 0.04, 0.05) +178: bond (-16.682, 10.967, -51.378) (-16.680, 10.968, -51.354) ( 0.01, 0.01, 0.05) +178: angle ( 0.190, 0.171, -0.026) ( 0.194, 0.174, -0.026) ( 0.07, 0.06, 0.00) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 0.063, 0.962, -0.403) ( 0.063, 0.962, -0.403) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 20 # gradients +178: ok 21 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (-43.157, -57.858, -15.760) (-43.113, -57.813, -15.714) ( 0.10, 0.08, 0.29) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 0.918, -17.675, 7.022) ( 0.919, -17.674, 7.022) ( 0.01, 0.00, 0.00) 177: electro ( -3.288, 2.621, -1.988) ( -3.288, 2.621, -1.988) ( 0.00, 0.00, 0.00) @@ -38953,6 +40644,51 @@ 177: vdw ( 0.354, 0.043, -0.205) ( 0.354, 0.043, -0.205) ( 0.00, 0.00, 0.00) 177: electro ( -0.353, 0.616, 0.409) ( -0.353, 0.616, 0.409) ( 0.00, 0.00, 0.00) 177: 30 ( -6.845, 0.913, 1.976) ( -6.834, 0.918, 1.978) ( 0.16, 0.52, 0.12) +178: bond (-35.273, -59.048, -4.681) (-35.239, -59.012, -4.645) ( 0.10, 0.06, 0.77) +178: angle ( 2.958, -4.652, -6.413) ( 2.968, -4.643, -6.403) ( 0.35, 0.21, 0.15) +178: torsion (-10.119, 7.010, -5.676) (-10.119, 7.010, -5.676) ( 0.00, 0.00, 0.01) +178: vdw ( -0.723, -1.168, 1.011) ( -0.723, -1.168, 1.011) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (-100.883, 87.937, 23.820) (-100.833, 87.984, 23.865) ( 0.05, 0.05, 0.19) +178: bond (-17.248, 54.348, -8.568) (-17.211, 54.384, -8.534) ( 0.21, 0.07, 0.40) +178: angle (-68.485, 29.034, 43.678) (-68.473, 29.044, 43.688) ( 0.02, 0.04, 0.02) +178: torsion (-12.304, 3.441, -6.010) (-12.304, 3.441, -6.009) ( 0.00, 0.01, 0.01) +178: vdw ( -2.845, 1.115, -5.280) ( -2.845, 1.115, -5.280) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 3 ( 83.272, 35.908, -40.149) ( 83.320, 35.955, -40.100) ( 0.06, 0.13, 0.12) +178: bond ( 87.746, -16.745, 66.765) ( 87.783, -16.709, 66.800) ( 0.04, 0.21, 0.05) +178: angle ( -1.809, 46.196, -96.218) ( -1.799, 46.206, -96.206) ( 0.56, 0.02, 0.01) +178: torsion ( 0.427, 6.068, -7.908) ( 0.427, 6.068, -7.908) ( 0.01, 0.01, 0.01) +178: vdw ( -3.092, 0.390, -2.787) ( -3.091, 0.390, -2.787) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 ( 89.504, -10.397, 77.576) ( 89.552, -10.348, 77.622) ( 0.05, 0.47, 0.06) +178: bond (123.465, 45.957, 9.509) (123.502, 45.993, 9.544) ( 0.03, 0.08, 0.38) +178: angle (-29.372, -47.675, 85.067) (-29.361, -47.662, 85.076) ( 0.04, 0.03, 0.01) +178: torsion ( -2.621, -5.704, -17.085) ( -2.620, -5.703, -17.083) ( 0.01, 0.01, 0.01) +178: vdw ( -1.968, -2.976, 0.085) ( -1.968, -2.976, 0.085) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-16.876, 120.283, -38.120) (-16.799, 120.339, -38.106) ( 0.46, 0.05, 0.03) +178: bond (-49.888, 112.320, -15.047) (-49.824, 112.364, -15.045) ( 0.13, 0.04, 0.02) +178: angle ( 29.879, 10.202, -44.047) ( 29.891, 10.213, -44.044) ( 0.04, 0.11, 0.01) +178: torsion ( 2.169, 4.373, 21.249) ( 2.169, 4.374, 21.256) ( 0.01, 0.01, 0.03) +178: vdw ( 0.964, -6.612, -0.274) ( 0.964, -6.612, -0.274) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-12.755, -8.547, 19.128) (-12.683, -8.491, 19.140) ( 0.56, 0.65, 0.07) +178: bond (-33.935, 21.618, -4.334) (-33.870, 21.663, -4.332) ( 0.19, 0.21, 0.04) +178: angle ( 18.512, -26.882, 13.525) ( 18.518, -26.871, 13.527) ( 0.03, 0.04, 0.01) +178: torsion ( -1.569, -1.258, 8.280) ( -1.569, -1.258, 8.289) ( 0.00, 0.02, 0.11) +178: vdw ( 3.877, -1.998, 1.768) ( 3.877, -1.997, 1.768) ( 0.00, 0.01, 0.00) +178: electro ( 0.360, -0.027, -0.111) ( 0.360, -0.027, -0.111) ( 0.00, 0.00, 0.00) +178: 7 ( 16.723, -19.158, -22.610) ( 16.771, -19.109, -22.565) ( 0.29, 0.25, 0.20) +178: bond (-40.310, 17.683, 2.533) (-40.275, 17.720, 2.569) ( 0.09, 0.21, 1.42) +178: angle ( 56.487, -28.902, -14.426) ( 56.499, -28.891, -14.419) ( 0.02, 0.04, 0.05) +178: torsion ( 0.746, -4.538, -14.758) ( 0.747, -4.538, -14.757) ( 0.02, 0.00, 0.01) +178: vdw ( -0.200, -3.401, 4.042) ( -0.200, -3.401, 4.043) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-77.334, 40.329, 40.858) (-77.286, 40.377, 40.905) ( 0.06, 0.12, 0.12) +178: bond (-39.454, 13.633, -79.926) (-39.418, 13.669, -79.890) ( 0.09, 0.26, 0.05) +178: angle (-37.693, 29.316, 117.397) (-37.682, 29.327, 117.407) ( 0.03, 0.04, 0.01) +178: torsion ( -2.457, -0.129, 5.851) ( -2.457, -0.129, 5.852) ( 0.02, 0.01, 0.02) 177: bond ( -5.928, 3.515, -0.385) ( -5.918, 3.519, -0.385) ( 0.17, 0.10, 0.00) 177: angle ( -1.889, -2.662, 4.706) ( -1.888, -2.660, 4.708) ( 0.03, 0.07, 0.05) 177: torsion ( 0.545, 0.691, -2.056) ( 0.545, 0.691, -2.056) ( 0.00, 0.00, 0.01) @@ -39136,6 +40872,51 @@ 177: electro ( 0.116, -0.758, -0.227) ( 0.116, -0.758, -0.227) ( 0.00, 0.00, 0.00) 177: 13 ( -7.792, 7.327, -12.878) ( -7.790, 7.330, -12.864) ( 0.03, 0.04, 0.11) 177: bond ( -1.370, -1.218, -16.275) ( -1.370, -1.218, -16.261) ( 0.01, 0.01, 0.09) +178: vdw ( 2.270, -2.491, -2.463) ( 2.271, -2.491, -2.463) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 (-32.727, 72.726, -92.423) (-32.676, 72.773, -92.377) ( 0.15, 0.06, 0.05) +178: bond (-70.963, 69.134, -38.807) (-70.925, 69.169, -38.773) ( 0.05, 0.05, 0.09) +178: angle ( 35.155, 12.704, -44.465) ( 35.166, 12.715, -44.454) ( 0.03, 0.09, 0.02) +178: torsion ( 1.189, -6.727, -14.033) ( 1.189, -6.727, -14.032) ( 0.04, 0.01, 0.01) +178: vdw ( 1.893, -2.384, 4.882) ( 1.893, -2.384, 4.882) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 ( 44.464, -48.929, 61.410) ( 44.508, -48.879, 61.457) ( 0.10, 0.10, 0.08) +178: bond ( 67.926, 38.675, 8.425) ( 67.960, 38.713, 8.462) ( 0.05, 0.10, 0.44) +178: angle (-27.457, -76.524, 61.567) (-27.447, -76.512, 61.578) ( 0.04, 0.02, 0.02) +178: torsion ( -0.580, -7.062, -4.838) ( -0.580, -7.062, -4.838) ( 0.01, 0.00, 0.00) +178: vdw ( 4.575, -4.018, -3.745) ( 4.575, -4.018, -3.744) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 ( 38.280, 17.925, 3.568) ( 38.330, 17.968, 3.615) ( 0.13, 0.24, 1.30) +178: bond (-69.082, -10.191, -36.229) (-69.044, -10.157, -36.192) ( 0.05, 0.33, 0.10) +178: angle (107.978, 26.787, 34.426) (107.991, 26.797, 34.436) ( 0.01, 0.04, 0.03) +178: torsion ( -1.672, 4.500, 7.054) ( -1.673, 4.500, 7.054) ( 0.01, 0.00, 0.00) +178: vdw ( 1.056, -3.172, -1.683) ( 1.056, -3.172, -1.683) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-98.542, 74.045, 2.083) (-98.495, 74.097, 2.128) ( 0.05, 0.07, 2.18) +178: bond (-141.621, 186.409, 73.122) (-141.586, 186.449, 73.158) ( 0.02, 0.02, 0.05) +178: angle ( 34.325, -116.783, -77.784) ( 34.337, -116.772, -77.775) ( 0.03, 0.01, 0.01) +178: torsion ( 5.221, 5.365, 2.771) ( 5.221, 5.366, 2.771) ( 0.00, 0.01, 0.01) +178: vdw ( 3.533, -0.946, 3.974) ( 3.533, -0.946, 3.974) ( 0.00, 0.02, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 ( 36.346, -83.238, 61.357) ( 36.394, -83.190, 61.402) ( 0.13, 0.06, 0.07) +178: bond (147.059, -249.016, 46.400) (147.096, -248.980, 46.437) ( 0.03, 0.01, 0.08) +178: angle (-110.087, 158.572, 20.299) (-110.076, 158.583, 20.307) ( 0.01, 0.01, 0.04) +178: torsion ( -0.419, 7.923, -3.565) ( -0.419, 7.923, -3.565) ( 0.01, 0.01, 0.01) +178: vdw ( -0.207, -0.717, -1.777) ( -0.207, -0.717, -1.777) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 (-48.694, -19.654, -22.015) (-48.645, -19.604, -21.969) ( 0.10, 0.25, 0.21) +178: bond (-177.197, 144.883, -85.836) (-177.159, 144.920, -85.800) ( 0.02, 0.03, 0.04) +178: angle (124.575, -165.352, 61.932) (124.586, -165.340, 61.941) ( 0.01, 0.01, 0.01) +178: torsion ( 3.993, -1.169, -0.328) ( 3.993, -1.169, -0.328) ( 0.01, 0.03, 0.02) +178: vdw ( -0.065, 1.984, 2.217) ( -0.065, 1.985, 2.217) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 (-71.792, -15.511, 1.596) (-71.745, -15.461, 1.641) ( 0.07, 0.32, 2.85) +178: bond ( 20.082, -185.807, 55.479) ( 20.118, -185.771, 55.516) ( 0.18, 0.02, 0.07) +178: angle (-91.970, 175.343, -54.362) (-91.959, 175.356, -54.354) ( 0.01, 0.01, 0.01) +178: torsion ( -3.370, 1.693, -3.891) ( -3.369, 1.694, -3.891) ( 0.01, 0.02, 0.02) +178: vdw ( 3.466, -6.740, 4.370) ( 3.466, -6.740, 4.370) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( 51.385, -21.587, 21.356) ( 51.434, -21.539, 21.402) ( 0.10, 0.22, 0.21) 177: angle ( -7.318, 10.209, -0.149) ( -7.316, 10.212, -0.149) ( 0.03, 0.02, 0.00) 177: torsion ( -1.000, 4.473, -0.251) ( -1.000, 4.473, -0.251) ( 0.01, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -39364,6 +41145,50 @@ 177: torsion ( 0.416, 2.210, -1.047) ( 0.417, 2.211, -1.046) ( 0.00, 0.00, 0.05) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( -0.704, -15.258, -4.685) ( -0.704, -15.258, -4.685) ( 0.00, 0.00, 0.00) +178: bond (-19.694, 121.030, -58.118) (-19.656, 121.065, -58.081) ( 0.19, 0.03, 0.06) +178: angle ( 69.837, -141.903, 61.310) ( 69.849, -141.891, 61.318) ( 0.02, 0.01, 0.01) +178: torsion ( 2.559, -0.466, 18.458) ( 2.560, -0.466, 18.459) ( 0.00, 0.02, 0.00) +178: vdw ( -1.318, -0.247, -0.294) ( -1.318, -0.247, -0.294) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 17 (-10.253, -102.133, -51.010) (-10.207, -102.084, -50.966) ( 0.45, 0.05, 0.09) +178: bond (-28.447, -159.003, 29.684) (-28.413, -158.965, 29.719) ( 0.12, 0.02, 0.12) +178: angle ( 12.943, 52.128, -74.991) ( 12.954, 52.138, -74.982) ( 0.09, 0.02, 0.01) +178: torsion ( 3.356, 4.210, -5.951) ( 3.357, 4.210, -5.951) ( 0.01, 0.01, 0.01) +178: vdw ( 1.895, 0.533, 0.247) ( 1.895, 0.533, 0.247) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (-54.928, 102.095, 29.273) (-54.879, 102.144, 29.321) ( 0.09, 0.05, 0.16) +178: bond ( 11.301, 32.987, -2.137) ( 11.337, 33.023, -2.101) ( 0.32, 0.11, 1.69) +178: angle (-69.740, 63.731, 23.901) (-69.728, 63.743, 23.912) ( 0.02, 0.02, 0.05) +178: torsion ( 5.988, 1.482, 9.002) ( 5.988, 1.482, 9.002) ( 0.00, 0.01, 0.01) +178: vdw ( -2.477, 3.896, -1.492) ( -2.477, 3.896, -1.492) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 ( 69.073, 20.711, 31.491) ( 69.123, 20.760, 31.539) ( 0.07, 0.24, 0.15) +178: bond (-21.798, 14.016, -5.128) (-21.761, 14.052, -5.092) ( 0.17, 0.26, 0.70) +178: angle ( 80.219, 8.337, 47.063) ( 80.232, 8.349, 47.075) ( 0.02, 0.15, 0.02) +178: torsion ( 3.727, -2.310, -8.511) ( 3.727, -2.310, -8.511) ( 0.00, 0.02, 0.00) +178: vdw ( 6.925, 0.668, -1.933) ( 6.925, 0.668, -1.933) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 ( -7.171, 23.454, -62.548) ( -7.123, 23.503, -62.499) ( 0.67, 0.21, 0.08) +178: bond ( 23.122, -25.258, 29.921) ( 23.158, -25.222, 29.958) ( 0.16, 0.14, 0.12) +178: angle (-11.516, 45.007, -87.338) (-11.504, 45.019, -87.325) ( 0.10, 0.03, 0.01) +178: torsion ( -9.097, -1.641, 0.497) ( -9.097, -1.640, 0.497) ( 0.00, 0.02, 0.00) +178: vdw ( -9.681, 5.346, -5.628) ( -9.680, 5.346, -5.628) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (144.865, -30.438, -24.155) (144.917, -30.393, -24.106) ( 0.04, 0.15, 0.20) +178: bond (239.288, 1.092, -29.295) (239.327, 1.126, -29.259) ( 0.02, 3.11, 0.12) +178: angle (-88.078, -27.976, 1.591) (-88.067, -27.965, 1.604) ( 0.01, 0.04, 0.78) +178: torsion ( -7.170, -3.843, 5.011) ( -7.169, -3.842, 5.012) ( 0.01, 0.02, 0.01) +178: vdw ( 0.825, 0.289, -1.463) ( 0.825, 0.289, -1.463) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (-20.334, 2.956, 65.639) (-20.286, 3.004, 65.690) ( 0.24, 1.64, 0.08) +178: bond ( 19.005, -37.785, -74.502) ( 19.040, -37.749, -74.464) ( 0.19, 0.10, 0.05) +178: angle (-42.069, 41.502, 132.387) (-42.057, 41.514, 132.400) ( 0.03, 0.03, 0.01) +178: torsion ( 2.721, -5.226, 2.966) ( 2.721, -5.225, 2.966) ( 0.02, 0.01, 0.00) +178: vdw ( 0.010, 4.465, 4.787) ( 0.010, 4.465, 4.787) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 (-11.747, 14.520, -78.438) (-11.700, 14.568, -78.390) ( 0.40, 0.33, 0.06) +178: bond (-71.103, -56.281, 36.238) (-71.066, -56.245, 36.274) ( 0.05, 0.06, 0.10) +178: angle ( 64.964, 52.726, -106.755) ( 64.974, 52.736, -106.743) ( 0.02, 0.02, 0.01) 177: electro ( 0.137, -0.680, 0.080) ( 0.137, -0.680, 0.080) ( 0.00, 0.00, 0.00) 177: 8 ( 21.971, -40.328, -61.277) ( 21.978, -40.307, -61.265) ( 0.03, 0.05, 0.02) 177: bond ( -5.929, -10.019, 18.365) ( -5.928, -10.000, 18.373) ( 0.02, 0.19, 0.05) @@ -39636,6 +41461,51 @@ 177: angle (185.102, 258.572, -102.084) (185.107, 258.580, -102.079) ( 0.00, 0.00, 0.00) 177: torsion ( 62.393, 63.069, 66.961) ( 62.393, 63.070, 66.961) ( 0.00, 0.00, 0.00) 177: oop ( 8.791, 9.410, 14.566) ( 8.791, 9.411, 14.567) ( 0.00, 0.00, 0.00) +178: torsion ( -1.038, 13.634, -5.367) ( -1.037, 13.635, -5.367) ( 0.03, 0.01, 0.01) +178: vdw ( -4.571, 4.440, -2.554) ( -4.571, 4.441, -2.554) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-32.475, 31.345, 32.192) (-32.426, 31.394, 32.237) ( 0.15, 0.16, 0.14) +178: bond (102.715, -66.398, -21.758) (102.751, -66.360, -21.722) ( 0.03, 0.06, 0.16) +178: angle (-123.808, 88.959, 53.785) (-123.795, 88.970, 53.794) ( 0.01, 0.01, 0.02) +178: torsion (-10.267, 8.070, 8.876) (-10.266, 8.070, 8.877) ( 0.00, 0.00, 0.01) +178: vdw ( -1.115, 0.714, -8.712) ( -1.115, 0.714, -8.711) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 (-103.569, -128.136, 25.148) (-103.521, -128.087, 25.195) ( 0.05, 0.04, 0.19) +178: bond (-211.119, -73.410, 130.098) (-211.083, -73.372, 130.134) ( 0.02, 0.05, 0.03) +178: angle (101.310, -53.221, -82.739) (101.321, -53.210, -82.729) ( 0.01, 0.02, 0.01) +178: torsion ( 5.623, -5.739, -21.891) ( 5.624, -5.739, -21.890) ( 0.01, 0.01, 0.00) +178: vdw ( 0.617, 4.234, -0.319) ( 0.617, 4.234, -0.319) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 (148.003, -52.584, -46.357) (148.054, -52.537, -46.309) ( 0.03, 0.09, 0.10) +178: bond (221.998, -39.244, -98.043) (222.035, -39.208, -98.006) ( 0.02, 0.09, 0.04) +178: angle (-70.313, -11.690, 49.482) (-70.300, -11.680, 49.490) ( 0.02, 0.09, 0.02) +178: torsion ( -2.951, -1.563, 3.076) ( -2.951, -1.562, 3.078) ( 0.01, 0.06, 0.06) +178: vdw ( -0.731, -0.087, -0.871) ( -0.731, -0.086, -0.871) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 (-28.670, 8.134, 59.350) (-28.622, 8.183, 59.400) ( 0.17, 0.60, 0.09) +178: bond ( 16.428, -45.067, -62.295) ( 16.463, -45.031, -62.257) ( 0.22, 0.08, 0.06) +178: angle (-41.522, 59.612, 114.960) (-41.510, 59.624, 114.973) ( 0.03, 0.02, 0.01) +178: torsion ( -2.101, -4.714, 1.575) ( -2.100, -4.713, 1.575) ( 0.02, 0.01, 0.01) +178: vdw ( -1.474, -1.697, 5.109) ( -1.474, -1.697, 5.109) ( 0.02, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 (-65.776, -116.444, -168.849) (-65.743, -116.432, -168.814) ( 0.05, 0.01, 0.02) +178: bond (-91.400, -64.178, -145.605) (-91.369, -64.168, -145.576) ( 0.03, 0.02, 0.02) +178: angle ( 5.291, 5.909, -19.982) ( 5.292, 5.911, -19.975) ( 0.03, 0.03, 0.03) +178: torsion ( 24.755, -54.327, -0.890) ( 24.755, -54.327, -0.890) ( 0.00, 0.00, 0.01) +178: vdw ( -4.356, -3.531, -2.419) ( -4.356, -3.531, -2.419) ( 0.00, 0.00, 0.00) +178: electro ( -0.065, -0.317, 0.047) ( -0.065, -0.317, 0.047) ( 0.00, 0.00, 0.00) +178: 29 ( 13.541, -1.375, 14.413) ( 13.545, -1.368, 14.436) ( 0.03, 0.57, 0.16) +178: bond ( -2.527, 6.305, 13.258) ( -2.526, 6.310, 13.280) ( 0.03, 0.08, 0.17) +178: angle ( -1.790, -7.991, 3.455) ( -1.787, -7.989, 3.456) ( 0.15, 0.03, 0.02) +178: torsion ( 11.156, 1.862, 1.237) ( 11.156, 1.862, 1.237) ( 0.00, 0.01, 0.00) +178: vdw ( 6.701, -1.551, -3.538) ( 6.702, -1.551, -3.538) ( 0.01, 0.02, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 ( 13.658, 3.967, 4.154) ( 13.663, 3.973, 4.179) ( 0.04, 0.14, 0.60) +178: bond ( -4.385, 6.385, 21.147) ( -4.384, 6.387, 21.172) ( 0.02, 0.03, 0.12) +178: angle ( -5.782, 6.470, -3.150) ( -5.779, 6.473, -3.149) ( 0.05, 0.04, 0.01) +178: torsion ( -7.214, 3.986, -2.696) ( -7.214, 3.986, -2.696) ( 0.00, 0.01, 0.00) +178: vdw ( 31.039, -12.874, -11.148) ( 31.040, -12.874, -11.148) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 18.952, 22.069, -19.310) ( 18.952, 22.070, -19.310) ( 0.00, 0.00, 0.00) 177: electro ( -0.465, -0.337, -0.055) ( -0.465, -0.337, -0.055) ( 0.00, 0.00, 0.00) 177: 7 (-401.813, -73.073, 28.170) (-401.780, -73.042, 28.179) ( 0.01, 0.04, 0.03) @@ -39997,6 +41867,51 @@ 177: electro ( 3.808, 2.789, -1.338) ( 3.808, 2.789, -1.338) ( 0.00, 0.00, 0.00) 177: 24 ( -8.341, 2.414, -5.418) ( -8.334, 2.421, -5.413) ( 0.09, 0.30, 0.08) 177: bond ( -6.765, 6.691, -4.681) ( -6.759, 6.697, -4.679) ( 0.09, 0.08, 0.06) +178: 31 ( 1.990, 9.393, 5.876) ( 1.994, 9.399, 5.901) ( 0.22, 0.06, 0.42) +178: bond ( -2.566, 4.555, 13.872) ( -2.565, 4.558, 13.897) ( 0.03, 0.06, 0.18) +178: angle ( -2.429, 9.198, -3.466) ( -2.426, 9.201, -3.466) ( 0.12, 0.03, 0.01) +178: torsion ( 6.879, 9.288, -1.777) ( 6.879, 9.289, -1.777) ( 0.00, 0.00, 0.00) +178: vdw ( 0.105, -13.649, -2.753) ( 0.106, -13.648, -2.753) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 ( 57.837, 1.786, -27.115) ( 57.842, 1.793, -27.093) ( 0.01, 0.42, 0.08) +178: bond ( 3.506, -7.742, -15.918) ( 3.507, -7.737, -15.897) ( 0.03, 0.07, 0.14) +178: angle ( 9.605, 7.418, -1.493) ( 9.608, 7.421, -1.492) ( 0.03, 0.03, 0.04) +178: torsion ( 18.659, -1.057, 4.631) ( 18.659, -1.057, 4.631) ( 0.00, 0.00, 0.00) +178: vdw ( 26.067, 3.167, -14.335) ( 26.068, 3.167, -14.335) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 33 ( 14.364, -13.743, -37.821) ( 14.377, -13.739, -37.804) ( 0.10, 0.03, 0.05) +178: bond ( -7.727, 1.849, -8.864) ( -7.715, 1.850, -8.848) ( 0.15, 0.03, 0.17) +178: angle ( 33.140, -19.453, -32.965) ( 33.142, -19.450, -32.963) ( 0.01, 0.01, 0.01) +178: torsion ( -4.366, 1.112, 4.039) ( -4.366, 1.112, 4.039) ( 0.00, 0.01, 0.00) +178: vdw ( -6.683, 2.749, -0.032) ( -6.683, 2.750, -0.032) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 34 ( 23.884, -10.167, 29.657) ( 23.892, -10.160, 29.677) ( 0.04, 0.07, 0.07) +178: bond ( -7.250, 6.500, 13.231) ( -7.245, 6.504, 13.249) ( 0.07, 0.07, 0.14) +178: angle ( 47.238, -12.047, 31.744) ( 47.240, -12.044, 31.746) ( 0.01, 0.02, 0.00) +178: torsion ( 9.341, -1.519, 5.853) ( 9.341, -1.519, 5.854) ( 0.00, 0.00, 0.00) +178: vdw (-25.444, -3.102, -21.171) (-25.444, -3.102, -21.171) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 35 ( 10.332, -31.970, 1.348) ( 10.338, -31.963, 1.370) ( 0.06, 0.02, 1.69) +178: bond ( 3.124, -3.066, -8.742) ( 3.127, -3.063, -8.719) ( 0.09, 0.09, 0.25) +178: angle ( 12.608, -22.166, 12.308) ( 12.611, -22.163, 12.308) ( 0.02, 0.01, 0.00) +178: torsion ( 0.153, -7.870, 2.819) ( 0.153, -7.869, 2.819) ( 0.00, 0.00, 0.00) +178: vdw ( -5.553, 1.132, -5.038) ( -5.553, 1.132, -5.038) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 36 ( -6.466, 20.884, 20.761) ( -6.462, 20.911, 20.765) ( 0.07, 0.13, 0.02) +178: bond ( -3.810, 19.131, -1.834) ( -3.809, 19.158, -1.834) ( 0.03, 0.14, 0.01) +178: angle ( 4.504, 3.776, 30.076) ( 4.507, 3.776, 30.079) ( 0.06, 0.00, 0.01) +178: torsion ( 2.297, 0.110, -3.623) ( 2.297, 0.110, -3.623) ( 0.00, 0.00, 0.01) +178: vdw ( -9.457, -2.132, -3.858) ( -9.456, -2.132, -3.858) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 37 (-12.946, 50.711, 2.547) (-12.941, 50.715, 2.571) ( 0.05, 0.01, 0.96) +178: bond ( -4.292, 1.550, 11.849) ( -4.289, 1.550, 11.873) ( 0.07, 0.02, 0.20) +178: angle (-11.613, 41.830, -9.657) (-11.611, 41.833, -9.657) ( 0.02, 0.01, 0.00) +178: torsion ( -0.350, 14.090, -1.966) ( -0.350, 14.090, -1.966) ( 0.00, 0.00, 0.00) +178: vdw ( 3.310, -6.758, 2.322) ( 3.310, -6.758, 2.322) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 38 ( 12.162, -2.679, -25.125) ( 12.166, -2.652, -25.121) ( 0.04, 0.99, 0.01) +178: bond ( 0.872, -4.448, -0.345) ( 0.873, -4.421, -0.345) ( 0.09, 0.60, 0.00) +178: angle ( 29.617, 8.776, -37.482) ( 29.620, 8.776, -37.478) ( 0.01, 0.00, 0.01) 177: angle ( -5.987, -8.347, -3.300) ( -5.986, -8.345, -3.298) ( 0.02, 0.02, 0.05) 177: torsion ( -0.111, 0.005, 0.168) ( -0.111, 0.005, 0.168) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -40180,6 +42095,50 @@ 177: 18 ( 30.504, -30.620, -40.444) ( 30.531, -30.594, -40.417) ( 0.09, 0.09, 0.07) 177: bond ( 8.498, -14.006, -18.729) ( 8.516, -13.988, -18.710) ( 0.21, 0.13, 0.10) 177: angle ( 16.251, -8.841, -10.464) ( 16.259, -8.834, -10.457) ( 0.05, 0.08, 0.07) +178: torsion ( -3.954, -1.555, 9.923) ( -3.954, -1.555, 9.923) ( 0.00, 0.00, 0.00) +178: vdw (-14.374, -5.451, 2.779) (-14.373, -5.451, 2.779) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 39 (-11.317, 11.623, 1.301) (-11.314, 11.651, 1.304) ( 0.03, 0.24, 0.26) +178: bond ( -0.745, 13.908, -2.464) ( -0.745, 13.936, -2.463) ( 0.01, 0.20, 0.04) +178: angle (-23.223, -1.528, -1.621) (-23.220, -1.528, -1.621) ( 0.01, 0.00, 0.00) +178: torsion ( 0.064, 0.711, 4.004) ( 0.064, 0.712, 4.006) ( 0.00, 0.00, 0.06) +178: vdw ( 12.897, -1.590, 1.285) ( 12.898, -1.590, 1.285) ( 0.00, 0.00, 0.00) +178: electro ( -0.311, 0.122, 0.097) ( -0.311, 0.122, 0.097) ( 0.00, 0.00, 0.00) +178: 40 ( 9.143, 6.478, 24.537) ( 9.153, 6.483, 24.556) ( 0.11, 0.08, 0.08) +178: bond ( 10.107, -5.604, 15.334) ( 10.114, -5.601, 15.351) ( 0.08, 0.04, 0.12) +178: angle ( -9.548, 13.884, 11.355) ( -9.546, 13.887, 11.357) ( 0.02, 0.02, 0.01) +178: torsion ( 6.178, 3.402, -2.829) ( 6.179, 3.402, -2.829) ( 0.00, 0.00, 0.00) +178: vdw ( 2.406, -5.205, 0.678) ( 2.406, -5.205, 0.678) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 41 ( -4.650, 7.844, -34.403) ( -4.641, 7.850, -34.384) ( 0.20, 0.07, 0.06) +178: bond ( 10.859, -6.746, -17.542) ( 10.866, -6.743, -17.524) ( 0.06, 0.04, 0.10) +178: angle ( -5.836, 27.046, -14.027) ( -5.834, 27.049, -14.026) ( 0.04, 0.01, 0.01) +178: torsion ( -7.800, -2.305, -3.950) ( -7.800, -2.304, -3.950) ( 0.00, 0.00, 0.00) +178: vdw ( -1.873, -10.151, 1.116) ( -1.873, -10.151, 1.116) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 42 (-18.227, 16.574, 22.437) (-18.223, 16.579, 22.464) ( 0.02, 0.03, 0.12) +178: bond ( -4.536, -1.204, 23.491) ( -4.535, -1.204, 23.517) ( 0.02, 0.00, 0.11) +178: angle (-18.756, 29.534, -2.104) (-18.754, 29.538, -2.104) ( 0.01, 0.01, 0.00) +178: torsion ( -0.359, 12.650, 0.578) ( -0.359, 12.650, 0.578) ( 0.00, 0.00, 0.00) +178: vdw ( 5.424, -24.406, 0.473) ( 5.425, -24.406, 0.473) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 43 ( 9.439, -23.152, -26.152) ( 9.445, -23.130, -26.147) ( 0.07, 0.10, 0.02) +178: bond ( 10.127, -23.154, -7.124) ( 10.131, -23.133, -7.122) ( 0.04, 0.09, 0.03) +178: angle ( 3.098, 12.480, -36.129) ( 3.100, 12.481, -36.126) ( 0.07, 0.00, 0.01) +178: torsion ( -4.414, -5.361, 11.133) ( -4.414, -5.361, 11.133) ( 0.00, 0.00, 0.00) +178: vdw ( 0.628, -7.117, 5.968) ( 0.628, -7.117, 5.968) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 44 (-18.308, 21.708, 37.195) (-18.302, 21.715, 37.216) ( 0.03, 0.03, 0.06) +178: bond ( 12.023, 14.421, 31.723) ( 12.026, 14.425, 31.744) ( 0.02, 0.03, 0.06) +178: angle (-25.967, 22.741, -0.499) (-25.964, 22.743, -0.498) ( 0.01, 0.01, 0.04) +178: torsion ( -6.470, -5.757, 5.067) ( -6.470, -5.757, 5.067) ( 0.00, 0.00, 0.00) +178: vdw ( 2.106, -9.696, 0.903) ( 2.106, -9.695, 0.903) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 45 ( 17.466, -4.350, -19.478) ( 17.485, -4.344, -19.468) ( 0.11, 0.14, 0.05) +178: bond ( 15.328, -6.631, -9.661) ( 15.346, -6.628, -9.654) ( 0.11, 0.05, 0.07) +178: angle (-12.774, -6.804, -15.635) (-12.772, -6.801, -15.633) ( 0.01, 0.04, 0.02) +178: torsion ( 4.665, 8.801, 1.373) ( 4.665, 8.801, 1.373) ( 0.00, 0.00, 0.01) +178: vdw ( 10.247, 0.284, 4.446) ( 10.247, 0.284, 4.446) ( 0.00, 0.01, 0.00) 177: torsion ( 0.079, 0.420, -0.281) ( 0.079, 0.420, -0.280) ( 0.00, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 5.071, -8.155, -11.104) ( 5.072, -8.155, -11.103) ( 0.01, 0.00, 0.00) @@ -40274,6 +42233,51 @@ 177: torsion ( -0.882, -2.521, -0.598) ( -0.882, -2.520, -0.598) ( 0.04, 0.02, 0.01) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw (-25.166, -10.358, 12.532) (-25.165, -10.358, 12.532) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 46 ( 5.443, -10.453, 10.349) ( 5.446, -10.446, 10.374) ( 0.06, 0.07, 0.24) +178: bond ( -1.383, 3.610, 10.485) ( -1.382, 3.613, 10.510) ( 0.03, 0.08, 0.23) +178: angle ( -3.762, 9.525, -3.770) ( -3.759, 9.528, -3.769) ( 0.07, 0.03, 0.01) +178: torsion ( 2.060, -14.244, 5.167) ( 2.060, -14.244, 5.167) ( 0.00, 0.00, 0.00) +178: vdw ( 8.527, -9.343, -1.534) ( 8.528, -9.342, -1.534) ( 0.01, 0.01, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 47 ( 14.909, 24.069, -0.998) ( 14.921, 24.080, -0.985) ( 0.08, 0.04, 1.22) +178: bond (-19.186, 18.209, 19.946) (-19.177, 18.217, 19.955) ( 0.05, 0.05, 0.05) +178: angle (-10.140, -12.273, 1.458) (-10.138, -12.271, 1.460) ( 0.02, 0.02, 0.11) +178: torsion ( 1.713, -3.616, 4.947) ( 1.713, -3.616, 4.947) ( 0.00, 0.00, 0.00) +178: vdw ( 42.522, 21.749, -27.348) ( 42.523, 21.749, -27.347) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 48 ( 0.271, -6.369, -45.452) ( 0.284, -6.356, -45.443) ( 0.33, 0.21, 0.02) +178: bond ( 15.320, -16.319, -12.372) ( 15.330, -16.308, -12.365) ( 0.06, 0.07, 0.05) +178: angle ( -6.821, 10.229, -21.950) ( -6.819, 10.231, -21.947) ( 0.03, 0.02, 0.01) +178: torsion ( -4.990, 5.362, -13.259) ( -4.990, 5.362, -13.259) ( 0.00, 0.00, 0.00) +178: vdw ( -3.237, -5.641, 2.128) ( -3.237, -5.641, 2.128) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 49 ( 1.829, 5.218, 10.089) ( 1.832, 5.223, 10.115) ( 0.19, 0.10, 0.26) +178: bond ( 0.604, -2.066, 9.001) ( 0.604, -2.065, 9.027) ( 0.00, 0.06, 0.29) +178: angle (-16.609, 6.716, 2.648) (-16.606, 6.719, 2.648) ( 0.02, 0.05, 0.01) +178: torsion ( 8.906, -7.026, -2.203) ( 8.906, -7.026, -2.203) ( 0.00, 0.00, 0.00) +178: vdw ( 8.928, 7.594, 0.643) ( 8.928, 7.595, 0.643) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 50 (-11.640, 3.698, 15.971) (-11.634, 3.710, 15.987) ( 0.06, 0.32, 0.10) +178: bond ( -5.694, 8.448, 10.662) ( -5.690, 8.457, 10.677) ( 0.07, 0.11, 0.14) +178: angle ( 7.408, -8.795, 10.912) ( 7.411, -8.792, 10.914) ( 0.03, 0.02, 0.02) +178: torsion ( -7.136, 5.355, -8.045) ( -7.136, 5.355, -8.045) ( 0.00, 0.00, 0.00) +178: vdw ( -6.219, -1.310, 2.441) ( -6.218, -1.310, 2.441) ( 0.00, 0.03, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 51 ( 66.926, 4.468, -23.568) ( 66.934, 4.475, -23.545) ( 0.01, 0.16, 0.10) +178: bond (-15.111, 19.836, -44.913) (-15.108, 19.840, -44.892) ( 0.01, 0.02, 0.05) +178: angle (-11.684, -27.275, -8.122) (-11.681, -27.272, -8.122) ( 0.02, 0.01, 0.01) +178: torsion ( 8.855, -9.794, -7.309) ( 8.855, -9.794, -7.309) ( 0.00, 0.00, 0.00) +178: vdw ( 84.866, 21.701, 36.777) ( 84.869, 21.701, 36.777) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 52 (-18.901, 20.130, 41.937) (-18.895, 20.135, 41.961) ( 0.03, 0.02, 0.06) +178: bond ( 8.042, -5.998, 22.303) ( 8.045, -5.996, 22.326) ( 0.04, 0.03, 0.10) +178: angle (-15.750, 30.338, 13.823) (-15.747, 30.341, 13.824) ( 0.02, 0.01, 0.00) +178: torsion ( -8.777, 2.120, 3.732) ( -8.777, 2.120, 3.732) ( 0.00, 0.01, 0.00) +178: vdw ( -2.416, -6.330, 2.079) ( -2.416, -6.330, 2.079) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 53 ( -2.896, -4.389, -11.917) ( -2.889, -4.374, -11.904) ( 0.24, 0.34, 0.11) +178: bond ( 1.758, -3.138, -2.882) ( 1.762, -3.126, -2.871) ( 0.23, 0.41, 0.38) 177: electro ( -0.154, 0.047, 0.298) ( -0.154, 0.047, 0.298) ( 0.00, 0.00, 0.00) 177: 4 ( -7.587, 36.159, -0.492) ( -7.564, 36.172, -0.468) ( 0.31, 0.04, 1.21) 177: bond (-11.839, 36.138, -4.064) (-11.823, 36.143, -4.046) ( 0.14, 0.01, 0.44) @@ -40363,6 +42367,51 @@ 177: bond ( 42.454, -0.705, 1.999) ( 42.484, -0.682, 2.001) ( 0.07, 1.62, 0.10) 177: angle (-46.803, 20.940, 4.807) (-46.795, 20.950, 4.808) ( 0.02, 0.05, 0.01) 177: torsion ( 0.606, 6.259, -22.040) ( 0.606, 6.259, -22.034) ( 0.00, 0.01, 0.03) +178: angle (-18.853, 1.811, -13.541) (-18.850, 1.812, -13.539) ( 0.01, 0.09, 0.02) +178: torsion ( 8.054, 2.591, 2.121) ( 8.054, 2.591, 2.121) ( 0.00, 0.00, 0.00) +178: vdw ( 6.145, -5.652, 2.385) ( 6.145, -5.652, 2.385) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 54 (-15.234, -2.793, -16.466) (-15.230, -2.789, -16.439) ( 0.02, 0.13, 0.17) +178: bond ( 0.489, -0.125, -5.592) ( 0.489, -0.125, -5.564) ( 0.01, 0.00, 0.49) +178: angle ( -0.277, -2.344, 0.028) ( -0.274, -2.342, 0.028) ( 0.07, 0.12, 0.00) +178: torsion (-15.165, -2.831, -1.270) (-15.165, -2.831, -1.270) ( 0.00, 0.01, 0.00) +178: vdw ( -0.280, 2.507, -9.633) ( -0.280, 2.508, -9.633) ( 0.00, 0.02, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 55 (-35.014, -23.448, -13.773) (-34.988, -23.444, -13.767) ( 0.07, 0.02, 0.04) +178: bond (-42.421, -3.708, -12.496) (-42.395, -3.708, -12.494) ( 0.06, 0.00, 0.02) +178: angle ( 2.620, -44.077, 4.186) ( 2.620, -44.074, 4.190) ( 0.01, 0.01, 0.09) +178: torsion ( 1.119, 1.922, -4.368) ( 1.119, 1.922, -4.368) ( 0.00, 0.00, 0.00) +178: vdw ( 3.668, 22.415, -1.095) ( 3.668, 22.416, -1.095) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 56 ( -5.812, -27.433, 37.928) ( -5.808, -27.429, 37.955) ( 0.07, 0.02, 0.07) +178: bond ( 0.956, 6.372, 29.517) ( 0.956, 6.373, 29.544) ( 0.01, 0.02, 0.09) +178: angle ( 6.708, -34.340, 7.190) ( 6.712, -34.336, 7.190) ( 0.06, 0.01, 0.00) +178: torsion ( -5.135, -3.628, 0.949) ( -5.135, -3.628, 0.949) ( 0.00, 0.00, 0.00) +178: vdw ( -8.342, 4.162, 0.272) ( -8.341, 4.162, 0.272) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 57 ( 24.496, -2.483, -6.484) ( 24.503, -2.464, -6.474) ( 0.03, 0.75, 0.15) +178: bond ( 2.792, 5.902, -3.640) ( 2.795, 5.919, -3.634) ( 0.14, 0.29, 0.18) +178: angle ( 24.017, -16.515, -8.425) ( 24.020, -16.514, -8.422) ( 0.01, 0.01, 0.04) +178: torsion ( 3.410, 1.056, 4.344) ( 3.410, 1.056, 4.344) ( 0.00, 0.00, 0.00) +178: vdw ( -5.722, 7.074, 1.237) ( -5.722, 7.074, 1.237) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 58 ( -1.265, -41.556, -20.451) ( -1.253, -41.537, -20.446) ( 0.92, 0.05, 0.02) +178: bond ( 19.836, -27.005, -6.315) ( 19.845, -26.988, -6.314) ( 0.05, 0.06, 0.01) +178: angle (-27.049, -17.025, -12.251) (-27.047, -17.024, -12.247) ( 0.01, 0.01, 0.03) +178: torsion ( 0.947, 1.352, -2.804) ( 0.947, 1.352, -2.804) ( 0.00, 0.00, 0.00) +178: vdw ( 5.002, 1.122, 0.919) ( 5.002, 1.123, 0.919) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 59 (-12.302, 15.241, -22.467) (-12.293, 15.260, -22.460) ( 0.07, 0.13, 0.03) +178: bond ( 5.921, 10.746, -5.413) ( 5.926, 10.764, -5.409) ( 0.09, 0.17, 0.08) +178: angle (-24.933, 2.911, -21.522) (-24.930, 2.913, -21.519) ( 0.01, 0.05, 0.01) +178: torsion ( -1.179, 1.820, 2.330) ( -1.179, 1.820, 2.331) ( 0.00, 0.00, 0.00) +178: vdw ( 7.889, -0.236, 2.137) ( 7.889, -0.236, 2.137) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 60 (-22.289, -13.877, 21.831) (-22.285, -13.872, 21.858) ( 0.02, 0.03, 0.12) +178: bond ( -0.454, 2.644, 18.216) ( -0.454, 2.645, 18.243) ( 0.00, 0.02, 0.15) +178: angle (-31.660, -11.577, 0.890) (-31.657, -11.573, 0.890) ( 0.01, 0.03, 0.01) +178: torsion ( 0.274, -3.709, 0.545) ( 0.274, -3.709, 0.545) ( 0.00, 0.00, 0.00) +178: vdw ( 9.552, -1.235, 2.180) ( 9.552, -1.235, 2.180) ( 0.00, 0.01, 0.00) 177: oop ( -0.035, -0.633, 2.435) ( -0.035, -0.633, 2.436) ( 0.00, 0.00, 0.03) 177: vdw (-23.572, 13.279, 7.220) (-23.571, 13.280, 7.220) ( 0.00, 0.01, 0.00) 177: electro ( 0.029, -0.261, -0.103) ( 0.029, -0.261, -0.103) ( 0.00, 0.00, 0.00) @@ -40497,6 +42546,51 @@ 177: angle ( 12.639, -1.024, 2.860) ( 12.642, -1.022, 2.861) ( 0.02, 0.18, 0.02) 177: torsion ( -0.438, 0.017, -0.107) ( -0.438, 0.017, -0.107) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 61 (-39.791, -21.672, 6.376) (-39.767, -21.666, 6.382) ( 0.06, 0.02, 0.11) +178: bond (-38.512, -9.274, -15.814) (-38.489, -9.273, -15.810) ( 0.06, 0.01, 0.02) +178: angle ( -4.902, -31.814, 30.587) ( -4.902, -31.810, 30.590) ( 0.02, 0.01, 0.01) +178: torsion ( -2.164, 5.162, 2.239) ( -2.164, 5.162, 2.239) ( 0.00, 0.00, 0.00) +178: vdw ( 5.787, 14.254, -10.637) ( 5.788, 14.254, -10.637) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 62 (-51.597, 18.758, -5.963) (-51.591, 18.785, -5.959) ( 0.01, 0.15, 0.06) +178: bond ( 3.501, 40.620, -1.367) ( 3.501, 40.647, -1.367) ( 0.00, 0.07, 0.01) +178: angle ( 23.290, -0.699, 38.845) ( 23.294, -0.699, 38.848) ( 0.02, 0.00, 0.01) +178: torsion ( 6.343, -0.580, -1.005) ( 6.344, -0.580, -1.005) ( 0.00, 0.00, 0.00) +178: vdw (-84.732, -20.583, -42.435) (-84.729, -20.583, -42.435) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 63 ( 18.779, -14.958, -2.598) ( 18.794, -14.951, -2.585) ( 0.08, 0.05, 0.48) +178: bond ( 12.071, -6.940, -10.740) ( 12.084, -6.936, -10.729) ( 0.11, 0.06, 0.10) +178: angle ( 9.842, -9.251, 17.064) ( 9.844, -9.248, 17.066) ( 0.02, 0.03, 0.01) +178: torsion ( -3.735, -4.539, -1.272) ( -3.735, -4.539, -1.272) ( 0.00, 0.00, 0.00) +178: vdw ( 0.601, 5.772, -7.650) ( 0.601, 5.772, -7.649) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 64 ( -7.737, -18.679, -1.345) ( -7.710, -18.674, -1.340) ( 0.34, 0.03, 0.41) +178: bond (-31.885, -5.119, 7.694) (-31.859, -5.118, 7.696) ( 0.08, 0.01, 0.02) +178: angle ( -7.715, -28.179, -50.681) ( -7.715, -28.175, -50.678) ( 0.00, 0.01, 0.01) +178: torsion ( 1.280, -4.540, 2.282) ( 1.280, -4.540, 2.282) ( 0.00, 0.00, 0.00) +178: vdw ( 30.583, 19.159, 39.360) ( 30.583, 19.159, 39.361) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 65 ( 40.384, -7.087, -1.162) ( 40.395, -7.079, -1.145) ( 0.03, 0.12, 1.44) +178: bond ( 18.276, -13.631, 25.487) ( 18.284, -13.627, 25.503) ( 0.04, 0.03, 0.06) +178: angle ( 33.298, -22.150, -35.710) ( 33.301, -22.147, -35.709) ( 0.01, 0.01, 0.00) +178: torsion ( 3.662, 3.773, -0.609) ( 3.662, 3.773, -0.609) ( 0.00, 0.00, 0.00) +178: vdw (-14.851, 24.922, 9.670) (-14.851, 24.922, 9.670) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 66 (-18.935, 17.431, -6.491) (-18.930, 17.458, -6.487) ( 0.03, 0.16, 0.06) +178: bond ( 5.481, 39.355, 1.074) ( 5.482, 39.383, 1.074) ( 0.01, 0.07, 0.02) +178: angle ( 25.175, -2.445, -38.854) ( 25.178, -2.445, -38.851) ( 0.01, 0.00, 0.01) +178: torsion ( -4.466, 0.662, -1.498) ( -4.466, 0.662, -1.498) ( 0.00, 0.00, 0.00) +178: vdw (-45.125, -20.141, 32.788) (-45.124, -20.141, 32.788) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 67 ( -2.632, 24.315, 23.802) ( -2.628, 24.342, 23.805) ( 0.13, 0.11, 0.02) +178: bond ( -2.205, 21.491, -0.922) ( -2.204, 21.518, -0.922) ( 0.01, 0.13, 0.00) +178: angle ( 0.322, 1.460, 33.287) ( 0.325, 1.460, 33.291) ( 0.09, 0.00, 0.01) +178: torsion ( 1.351, -0.167, -7.120) ( 1.351, -0.167, -7.120) ( 0.01, 0.00, 0.00) +178: vdw ( -2.100, 1.530, -1.443) ( -2.100, 1.530, -1.443) ( 0.01, 0.00, 0.01) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 68 ( 8.621, -30.526, -4.348) ( 8.627, -30.520, -4.325) ( 0.06, 0.02, 0.54) +178: bond ( 3.678, -3.681, -11.381) ( 3.681, -3.678, -11.358) ( 0.06, 0.06, 0.20) 177: vdw ( -4.537, -1.666, -1.662) ( -4.537, -1.666, -1.662) ( 0.00, 0.00, 0.00) 177: electro ( 0.603, 0.947, 1.106) ( 0.603, 0.947, 1.106) ( 0.00, 0.00, 0.00) 177: 36 ( 63.903, 1.291, -9.759) ( 63.917, 1.294, -9.756) ( 0.02, 0.20, 0.03) @@ -40631,6 +42725,55 @@ 177: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 177: vdw ( 2.402, -0.248, 0.900) ( 2.402, -0.248, 0.900) ( 0.00, 0.00, 0.00) +178: angle ( 10.007, -25.098, 11.370) ( 10.010, -25.094, 11.370) ( 0.03, 0.01, 0.00) +178: torsion ( 1.105, -10.123, 3.636) ( 1.105, -10.123, 3.636) ( 0.00, 0.00, 0.00) +178: vdw ( -6.169, 8.376, -7.973) ( -6.168, 8.376, -7.973) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 69 ( 19.868, 12.686, 10.166) ( 19.877, 12.695, 10.185) ( 0.04, 0.07, 0.19) +178: bond (-17.162, 19.982, 30.757) (-17.157, 19.989, 30.773) ( 0.03, 0.03, 0.05) +178: angle ( 23.074, -23.287, 27.989) ( 23.077, -23.285, 27.991) ( 0.01, 0.01, 0.01) +178: torsion ( 11.543, -4.396, 9.291) ( 11.543, -4.396, 9.291) ( 0.00, 0.00, 0.00) +178: vdw ( 2.412, 20.386, -57.871) ( 2.413, 20.387, -57.870) ( 0.06, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 70 ( 3.856, -5.617, -23.123) ( 3.868, -5.613, -23.104) ( 0.31, 0.08, 0.08) +178: bond ( -7.666, 2.356, -10.475) ( -7.657, 2.357, -10.457) ( 0.12, 0.04, 0.17) +178: angle ( 15.864, -23.495, -16.914) ( 15.866, -23.492, -16.913) ( 0.01, 0.01, 0.01) +178: torsion ( -7.048, 5.024, 6.293) ( -7.048, 5.024, 6.293) ( 0.00, 0.00, 0.00) +178: vdw ( 2.706, 10.498, -2.027) ( 2.707, 10.498, -2.027) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 71 ( -2.147, -23.094, -11.990) ( -2.124, -23.086, -11.983) ( 1.06, 0.03, 0.05) +178: bond (-18.976, -7.679, 6.984) (-18.955, -7.675, 6.987) ( 0.11, 0.04, 0.04) +178: angle ( -6.130, -29.366, -48.884) ( -6.129, -29.363, -48.881) ( 0.02, 0.01, 0.01) +178: torsion ( 0.625, -0.949, 0.653) ( 0.625, -0.949, 0.653) ( 0.00, 0.01, 0.00) +178: vdw ( 22.334, 14.900, 29.256) ( 22.334, 14.900, 29.257) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 72 ( 20.627, -9.034, 0.423) ( 20.642, -9.030, 0.439) ( 0.07, 0.05, 0.69) +178: bond ( 18.783, -5.397, 20.943) ( 18.795, -5.396, 20.958) ( 0.06, 0.02, 0.07) +178: angle ( 36.607, -6.618, -34.536) ( 36.609, -6.615, -34.535) ( 0.01, 0.06, 0.00) +178: torsion ( 1.051, 1.742, -0.494) ( 1.051, 1.742, -0.494) ( 0.00, 0.01, 0.00) +178: vdw (-35.814, 1.239, 14.510) (-35.813, 1.239, 14.510) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 73 (-13.401, 18.857, -7.984) (-13.397, 18.885, -7.980) ( 0.04, 0.15, 0.05) +178: bond ( -4.324, 40.254, -3.034) ( -4.324, 40.282, -3.034) ( 0.00, 0.07, 0.00) +178: angle ( 25.583, -0.124, -38.116) ( 25.587, -0.124, -38.112) ( 0.01, 0.00, 0.01) +178: torsion ( -1.041, -0.132, -0.271) ( -1.040, -0.132, -0.271) ( 0.02, 0.00, 0.00) +178: vdw (-33.620, -21.141, 33.436) (-33.619, -21.141, 33.437) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 74 ( 37.644, 95.477, 158.215) ( 37.658, 95.483, 158.242) ( 0.04, 0.01, 0.02) +178: bond ( 96.412, 66.499, 143.448) ( 96.424, 66.506, 143.473) ( 0.01, 0.01, 0.02) +178: angle (-10.556, -4.320, 9.095) (-10.555, -4.320, 9.096) ( 0.02, 0.01, 0.01) +178: torsion (-20.678, 40.377, -4.819) (-20.678, 40.377, -4.819) ( 0.00, 0.00, 0.00) +178: vdw (-27.549, -7.301, 10.524) (-27.548, -7.301, 10.524) ( 0.00, 0.00, 0.00) +178: electro ( 0.016, 0.222, -0.032) ( 0.016, 0.222, -0.032) ( 0.00, 0.00, 0.00) +178: ok 22 # gradients +178: ok 23 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (1291.687, -969.396, 620.852) (1291.781, -969.306, 620.868) ( 0.01, 0.01, 0.00) +178: bond (1151.916, -865.000, 587.078) (1151.998, -864.921, 587.090) ( 0.01, 0.01, 0.00) 177: electro ( 0.204, 0.038, 0.061) ( 0.204, 0.038, 0.061) ( 0.00, 0.00, 0.00) 177: 55 (-30.552, 23.822, 40.548) (-30.546, 23.827, 40.555) ( 0.02, 0.02, 0.02) 177: bond (-33.370, 29.535, 35.300) (-33.365, 29.539, 35.305) ( 0.02, 0.01, 0.02) @@ -40788,18 +42931,506 @@ 177: electro ( -2.210, 7.976, -0.006) ( -2.210, 7.976, -0.006) ( 0.00, 0.00, 0.00) 177: ok 38 # gradients 177: 1..38 -175/229 Test #177: test_ffgaff_1 .................... Passed 4.17 sec -test 178 - Start 178: test_ffghemical_1 +175/229 Test #177: test_ffgaff_1 .................... Passed 13.85 sec +test 179 + Start 179: test_ffmmff94_1 -178: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffghemical" "1" -178: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -178: Environment variables: -178: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -178: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -178: Test timeout computed to be: 1500 -178: # Testing Ghemical Force Field... -178: ok 1 # energy +179: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "1" +179: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +179: Environment variables: +179: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +179: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +179: Test timeout computed to be: 1500 +178: angle (141.394, -102.369, 34.491) (141.406, -102.358, 34.492) ( 0.01, 0.01, 0.00) +178: torsion ( 1.153, -0.854, -0.677) ( 1.153, -0.853, -0.674) ( 0.02, 0.04, 0.20) +178: vdw ( -2.776, -1.173, -0.040) ( -2.776, -1.173, -0.040) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (298.204, 971.668, -229.992) (298.273, 971.756, -229.978) ( 0.02, 0.01, 0.01) +178: bond (395.657, 810.891, -170.088) (395.712, 810.968, -170.079) ( 0.01, 0.01, 0.01) +178: angle (-92.800, 152.605, -73.608) (-92.786, 152.616, -73.606) ( 0.02, 0.01, 0.00) +178: torsion ( -3.841, 4.521, 15.987) ( -3.840, 4.521, 15.990) ( 0.01, 0.01, 0.02) +178: vdw ( -0.926, 3.157, -2.084) ( -0.926, 3.158, -2.084) ( 0.02, 0.00, 0.00) +178: electro ( 0.113, 0.494, -0.199) ( 0.113, 0.494, -0.199) ( 0.00, 0.00, 0.00) +178: 3 (-504.679, 126.706, -65.120) (-504.604, 126.804, -65.117) ( 0.01, 0.08, 0.00) +178: bond (-438.510, -79.388, -48.304) (-438.448, -79.301, -48.304) ( 0.01, 0.11, 0.00) +178: angle (-64.271, 207.170, -14.900) (-64.258, 207.181, -14.900) ( 0.02, 0.01, 0.00) +178: torsion ( -0.850, 2.083, -2.639) ( -0.850, 2.083, -2.637) ( 0.00, 0.00, 0.10) +178: vdw ( -0.986, -2.347, 0.473) ( -0.986, -2.346, 0.473) ( 0.00, 0.00, 0.00) +178: electro ( -0.063, -0.812, 0.250) ( -0.063, -0.812, 0.250) ( 0.00, 0.00, 0.00) +178: 4 ( 62.544, 529.216, -221.024) ( 62.642, 529.276, -221.001) ( 0.16, 0.01, 0.01) +178: bond ( 45.030, 519.764, -212.292) ( 45.117, 519.814, -212.273) ( 0.19, 0.01, 0.01) +178: angle ( 18.074, 9.875, -5.510) ( 18.085, 9.885, -5.509) ( 0.06, 0.10, 0.03) +178: torsion ( 1.294, -0.313, -3.148) ( 1.294, -0.312, -3.146) ( 0.01, 0.02, 0.07) +178: vdw ( -1.854, -0.110, -0.074) ( -1.854, -0.110, -0.074) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (-22.770, 472.854, -228.617) (-22.763, 472.872, -228.611) ( 0.03, 0.00, 0.00) +178: bond ( 13.426, 481.568, -210.659) ( 13.429, 481.586, -210.653) ( 0.02, 0.00, 0.00) +178: angle (-28.169, -1.322, -4.817) (-28.165, -1.322, -4.817) ( 0.02, 0.00, 0.00) +178: torsion ( 2.580, -5.856, -13.223) ( 2.580, -5.856, -13.223) ( 0.00, 0.00, 0.00) +178: vdw (-10.608, -1.537, 0.082) (-10.607, -1.537, 0.082) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (-928.350, -469.312, 34.230) (-928.250, -469.218, 34.249) ( 0.01, 0.02, 0.06) +178: bond (-902.944, -431.198, 18.869) (-902.856, -431.115, 18.883) ( 0.01, 0.02, 0.07) +178: angle (-25.680, -34.846, 9.724) (-25.668, -34.835, 9.726) ( 0.05, 0.03, 0.02) +178: torsion ( -0.760, 1.680, 3.423) ( -0.760, 1.680, 3.427) ( 0.00, 0.02, 0.11) +178: vdw ( 1.033, -4.949, 2.213) ( 1.033, -4.948, 2.213) ( 0.03, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 (-549.758, 286.552, -158.102) (-549.658, 286.644, -158.084) ( 0.02, 0.03, 0.01) +178: bond (-597.550, 340.749, -188.434) (-597.463, 340.828, -188.421) ( 0.01, 0.02, 0.01) +178: angle ( 49.931, -59.660, 27.577) ( 49.943, -59.648, 27.578) ( 0.02, 0.02, 0.01) +178: torsion ( -0.865, 0.514, 3.821) ( -0.865, 0.514, 3.825) ( 0.00, 0.02, 0.09) +178: vdw ( -1.273, 4.949, -1.066) ( -1.273, 4.949, -1.066) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 (-34.667, 32.173, -9.961) (-34.567, 32.238, -9.950) ( 0.29, 0.20, 0.12) +178: bond (-46.132, -26.291, 2.900) (-46.046, -26.238, 2.907) ( 0.19, 0.20, 0.24) +178: angle ( 9.004, 61.588, -19.522) ( 9.017, 61.600, -19.521) ( 0.14, 0.02, 0.01) +178: torsion ( -0.650, 1.553, 4.817) ( -0.650, 1.553, 4.820) ( 0.00, 0.02, 0.06) +179: # Testing MMFF94 Force Field... +178: vdw ( 2.823, -4.536, 1.777) ( 2.823, -4.536, 1.777) ( 0.00, 0.00, 0.00) +178: electro ( 0.289, -0.142, 0.068) ( 0.289, -0.142, 0.068) ( 0.00, 0.00, 0.00) +178: 9 (334.527, 813.316, -260.363) (334.621, 813.379, -260.342) ( 0.03, 0.01, 0.01) +178: bond (341.270, 863.401, -379.423) (341.355, 863.451, -379.407) ( 0.02, 0.01, 0.00) +178: angle ( -9.599, -45.337, 140.803) ( -9.591, -45.324, 140.807) ( 0.09, 0.03, 0.00) +178: torsion ( 3.306, -5.368, -20.899) ( 3.306, -5.367, -20.897) ( 0.00, 0.00, 0.01) +178: vdw ( -0.449, 0.620, -0.845) ( -0.449, 0.620, -0.845) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 ( 50.138, -59.673, 18.059) ( 50.240, -59.609, 18.073) ( 0.20, 0.11, 0.08) +178: bond ( 48.676, -141.413, 55.636) ( 48.765, -141.363, 55.645) ( 0.18, 0.04, 0.02) +178: angle ( 3.823, 83.323, -28.467) ( 3.835, 83.336, -28.465) ( 0.32, 0.02, 0.01) +178: torsion ( 0.572, -1.857, -4.267) ( 0.572, -1.856, -4.265) ( 0.00, 0.02, 0.07) +178: vdw ( -2.723, 0.223, -4.741) ( -2.723, 0.223, -4.740) ( 0.01, 0.01, 0.00) +178: electro ( -0.209, 0.051, -0.103) ( -0.209, 0.051, -0.103) ( 0.00, 0.00, 0.00) +178: 11 (-392.354, 12.929, -110.427) (-392.268, 13.023, -110.411) ( 0.02, 0.73, 0.02) +178: bond (-182.246, -41.558, -12.366) (-182.180, -41.484, -12.356) ( 0.04, 0.18, 0.09) +178: angle (-211.321, 57.327, -98.054) (-211.301, 57.348, -98.050) ( 0.01, 0.04, 0.00) +178: torsion ( 1.783, -2.219, 2.344) ( 1.783, -2.219, 2.347) ( 0.00, 0.01, 0.11) +178: vdw ( -0.570, -0.621, -2.351) ( -0.570, -0.621, -2.351) ( 0.01, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 (-21.184, -22.404, -4.521) (-21.177, -22.378, -4.516) ( 0.03, 0.11, 0.10) +178: bond ( -0.630, -11.847, 4.471) ( -0.630, -11.822, 4.474) ( 0.01, 0.21, 0.08) +178: angle (-18.792, 0.237, -2.020) (-18.786, 0.237, -2.020) ( 0.03, 0.00, 0.01) +178: torsion ( -0.802, 2.323, 6.024) ( -0.802, 2.323, 6.025) ( 0.00, 0.00, 0.01) +178: vdw ( -0.842, -12.514, -13.245) ( -0.841, -12.513, -13.245) ( 0.07, 0.00, 0.00) +178: electro ( -0.117, -0.603, 0.249) ( -0.117, -0.603, 0.249) ( 0.00, 0.00, 0.00) +178: 13 (209.974, 32.014, 22.390) (210.050, 32.098, 22.401) ( 0.04, 0.26, 0.05) +178: bond ( 81.425, 122.507, -29.385) ( 81.485, 122.580, -29.377) ( 0.07, 0.06, 0.03) +178: angle (130.006, -87.869, 44.052) (130.023, -87.857, 44.053) ( 0.01, 0.01, 0.00) +178: torsion ( -0.675, 1.611, 4.879) ( -0.675, 1.612, 4.882) ( 0.00, 0.02, 0.05) +178: vdw ( -0.783, -4.237, 2.844) ( -0.783, -4.237, 2.844) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 (-10.127, 14.003, -6.537) (-10.121, 14.029, -6.533) ( 0.06, 0.19, 0.06) +178: bond ( 0.208, 14.769, -4.898) ( 0.208, 14.795, -4.895) ( 0.00, 0.18, 0.06) +178: angle (-19.794, -0.500, -2.352) (-19.788, -0.500, -2.352) ( 0.03, 0.00, 0.00) +178: torsion ( 0.019, -0.049, -0.149) ( 0.019, -0.049, -0.148) ( 0.00, 0.00, 0.01) +178: vdw ( 9.632, -0.733, 1.059) ( 9.632, -0.733, 1.059) ( 0.00, 0.00, 0.00) +178: electro ( -0.192, 0.517, -0.197) ( -0.192, 0.517, -0.197) ( 0.00, 0.00, 0.00) +178: 15 (-36.479, 39.621, -17.440) (-36.462, 39.631, -17.437) ( 0.05, 0.02, 0.01) +178: bond (-39.986, 24.828, -13.708) (-39.972, 24.834, -13.706) ( 0.03, 0.02, 0.01) +178: angle ( 30.703, 43.547, -10.639) ( 30.705, 43.551, -10.639) ( 0.01, 0.01, 0.00) +178: torsion ( 0.156, -0.381, -1.147) ( 0.156, -0.381, -1.146) ( 0.00, 0.00, 0.04) +178: vdw (-27.352, -28.373, 8.054) (-27.352, -28.372, 8.054) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( 52.310, -52.160, 139.358) ( 52.367, -52.107, 139.378) ( 0.11, 0.10, 0.01) +178: bond ( 68.278, 40.654, 58.158) ( 68.324, 40.691, 58.170) ( 0.07, 0.09, 0.02) +178: angle (-14.590, -95.896, 93.389) (-14.578, -95.881, 93.396) ( 0.08, 0.02, 0.01) +178: torsion ( -1.966, 4.760, -13.239) ( -1.966, 4.761, -13.238) ( 0.00, 0.00, 0.01) +178: vdw ( 0.587, -1.677, 1.050) ( 0.587, -1.677, 1.050) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 17 (164.485, -1750.099, 359.852) (164.514, -1750.044, 359.905) ( 0.02, 0.00, 0.01) +178: bond ( 87.415, -1695.554, 508.596) ( 87.436, -1695.507, 508.638) ( 0.02, 0.00, 0.01) +178: angle ( 80.485, -54.139, -148.780) ( 80.492, -54.130, -148.770) ( 0.01, 0.02, 0.01) +178: torsion ( 1.700, -7.304, 2.419) ( 1.699, -7.304, 2.419) ( 0.04, 0.00, 0.00) +178: vdw ( -5.114, 6.898, -2.383) ( -5.113, 6.898, -2.383) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 18 (-28.502, -72.471, 13.320) (-28.482, -72.459, 13.325) ( 0.07, 0.02, 0.04) +178: bond ( 14.638, -9.522, 7.122) ( 14.656, -9.515, 7.126) ( 0.12, 0.08, 0.06) +178: angle (-45.669, -63.224, 9.506) (-45.667, -63.221, 9.506) ( 0.00, 0.01, 0.00) +178: torsion ( -0.598, 0.771, 2.258) ( -0.598, 0.771, 2.258) ( 0.00, 0.01, 0.02) +178: vdw ( 4.797, 1.730, -6.454) ( 4.797, 1.731, -6.454) ( 0.01, 0.04, 0.00) +178: electro ( -1.671, -2.225, 0.889) ( -1.671, -2.225, 0.889) ( 0.00, 0.00, 0.00) +178: 19 (114.823, -41.665, -42.781) (114.872, -41.615, -42.731) ( 0.04, 0.12, 0.12) +178: bond ( 46.006, -62.726, -75.264) ( 46.042, -62.686, -75.226) ( 0.08, 0.06, 0.05) +178: angle ( 71.528, 17.445, 24.719) ( 71.541, 17.454, 24.730) ( 0.02, 0.05, 0.04) +178: torsion ( -0.887, -0.092, 4.539) ( -0.886, -0.091, 4.539) ( 0.02, 0.00, 0.01) +178: vdw ( -1.826, 3.708, 3.226) ( -1.825, 3.709, 3.226) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 ( 0.359, 94.777, 7.548) ( 0.409, 94.829, 7.594) ( 1.80, 0.06, 0.61) +178: bond (-39.306, 77.507, -9.832) (-39.267, 77.545, -9.795) ( 0.10, 0.05, 0.38) +178: angle ( 29.541, 14.158, 21.655) ( 29.551, 14.172, 21.664) ( 0.03, 0.10, 0.04) +178: torsion ( 0.559, -2.282, 2.657) ( 0.560, -2.282, 2.658) ( 0.01, 0.02, 0.02) +178: vdw ( 9.565, 5.394, -6.932) ( 9.566, 5.394, -6.932) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (-15.626, 9.796, -8.493) (-15.606, 9.807, -8.489) ( 0.13, 0.11, 0.05) +178: bond (-18.997, 12.730, -1.669) (-18.978, 12.738, -1.669) ( 0.10, 0.07, 0.00) +178: angle ( -9.429, -17.517, -26.477) ( -9.428, -17.515, -26.473) ( 0.01, 0.01, 0.01) +178: torsion ( 0.444, 0.852, 1.457) ( 0.444, 0.852, 1.457) ( 0.00, 0.00, 0.01) +178: vdw ( 12.356, 13.731, 18.195) ( 12.357, 13.731, 18.196) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 ( 16.790, -14.975, 7.995) ( 16.794, -14.970, 8.021) ( 0.02, 0.04, 0.32) +178: bond ( 0.839, -3.049, 9.710) ( 0.839, -3.047, 9.735) ( 0.01, 0.08, 0.26) +178: angle ( 17.920, -10.218, -4.742) ( 17.923, -10.215, -4.741) ( 0.02, 0.03, 0.01) +178: torsion ( 1.554, -3.125, -1.112) ( 1.554, -3.125, -1.112) ( 0.01, 0.00, 0.00) +178: vdw ( -3.522, 1.417, 4.139) ( -3.522, 1.417, 4.139) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 ( -3.383, 26.547, -7.292) ( -3.331, 26.599, -7.247) ( 1.52, 0.19, 0.62) +178: bond ( -5.729, -62.233, 5.658) ( -5.688, -62.197, 5.694) ( 0.72, 0.06, 0.64) +178: angle ( 3.696, 79.918, -15.987) ( 3.706, 79.932, -15.979) ( 0.27, 0.02, 0.05) +178: torsion ( 0.547, 3.703, 0.318) ( 0.547, 3.703, 0.319) ( 0.01, 0.01, 0.02) +178: vdw ( -1.897, 5.160, 2.720) ( -1.897, 5.160, 2.720) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 ( -8.564, -14.110, -19.019) ( -8.561, -14.092, -19.005) ( 0.04, 0.12, 0.08) +178: bond ( -0.478, -14.334, -12.772) ( -0.478, -14.319, -12.760) ( 0.00, 0.11, 0.10) +178: angle (-14.163, 1.214, -0.836) (-14.161, 1.216, -0.834) ( 0.02, 0.13, 0.17) +178: torsion ( 1.364, -0.748, 0.788) ( 1.364, -0.748, 0.788) ( 0.01, 0.01, 0.01) +178: vdw ( 4.712, -0.241, -6.199) ( 4.712, -0.241, -6.199) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 ( 15.923, 6.709, -14.172) ( 15.972, 6.759, -14.123) ( 0.30, 0.75, 0.35) +178: bond (-43.493, 18.715, 43.123) (-43.457, 18.755, 43.161) ( 0.08, 0.21, 0.09) +178: angle ( 52.144, -7.332, -54.175) ( 52.156, -7.322, -54.164) ( 0.02, 0.13, 0.02) +178: torsion ( 3.258, -0.518, -1.719) ( 3.259, -0.518, -1.718) ( 0.01, 0.01, 0.03) +178: vdw ( 4.014, -4.156, -1.402) ( 4.014, -4.156, -1.402) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 ( 8.967, 13.422, 21.262) ( 8.971, 13.430, 21.286) ( 0.05, 0.06, 0.11) +178: bond ( 2.558, -5.615, 13.404) ( 2.558, -5.611, 13.427) ( 0.03, 0.07, 0.17) +178: angle (-11.664, 4.967, 4.298) (-11.661, 4.970, 4.299) ( 0.02, 0.06, 0.02) +178: torsion ( -1.780, 1.821, 1.100) ( -1.780, 1.821, 1.100) ( 0.00, 0.01, 0.00) +178: vdw ( 19.854, 12.250, 2.460) ( 19.854, 12.250, 2.460) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 (-323.145, -271.799, 112.451) (-323.099, -271.749, 112.477) ( 0.01, 0.02, 0.02) +178: bond (-277.510, -232.743, 103.218) (-277.472, -232.705, 103.231) ( 0.01, 0.02, 0.01) +178: angle (-42.969, -37.089, 8.185) (-42.962, -37.077, 8.196) ( 0.02, 0.03, 0.14) +178: torsion ( -3.196, -2.651, 1.412) ( -3.196, -2.651, 1.412) ( 0.00, 0.01, 0.03) +178: vdw ( 0.465, 0.546, -0.326) ( 0.465, 0.546, -0.326) ( 0.00, 0.00, 0.00) +178: electro ( 0.066, 0.137, -0.038) ( 0.066, 0.137, -0.038) ( 0.00, 0.00, 0.00) +178: 28 ( -9.937, -12.237, -27.175) ( -9.933, -12.229, -27.152) ( 0.04, 0.06, 0.09) +178: bond ( -2.224, 5.760, -12.961) ( -2.224, 5.765, -12.939) ( 0.03, 0.08, 0.17) +178: angle ( -1.338, -21.273, -9.248) ( -1.335, -21.270, -9.247) ( 0.21, 0.01, 0.01) +178: torsion ( 0.876, -5.005, -2.380) ( 0.876, -5.005, -2.380) ( 0.00, 0.00, 0.00) +178: vdw ( -7.251, 8.281, -2.586) ( -7.251, 8.281, -2.586) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 29 ( 1.693, 12.470, 31.606) ( 1.696, 12.488, 31.620) ( 0.18, 0.14, 0.04) +178: bond ( 1.386, 19.430, 16.782) ( 1.386, 19.446, 16.793) ( 0.00, 0.08, 0.07) +178: angle ( 0.745, -13.698, 15.796) ( 0.748, -13.697, 15.798) ( 0.22, 0.01, 0.01) +178: torsion ( -0.853, 1.947, -2.184) ( -0.853, 1.947, -2.184) ( 0.01, 0.00, 0.00) +178: vdw ( 0.415, 4.792, 1.212) ( 0.416, 4.792, 1.212) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 ( 21.804, -19.915, 15.948) ( 21.825, -19.906, 15.952) ( 0.10, 0.05, 0.02) +178: bond ( 21.630, -12.881, 1.409) ( 21.650, -12.874, 1.409) ( 0.09, 0.06, 0.00) +178: angle ( -4.510, -5.515, 18.908) ( -4.509, -5.513, 18.912) ( 0.02, 0.04, 0.02) +178: torsion ( 0.258, 0.167, -2.434) ( 0.258, 0.167, -2.434) ( 0.00, 0.00, 0.01) +178: vdw ( 4.426, -1.686, -1.936) ( 4.427, -1.686, -1.936) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 31 (-24.628, 9.539, -16.258) (-24.624, 9.545, -16.233) ( 0.02, 0.06, 0.16) +178: bond ( -1.471, 4.253, -13.478) ( -1.471, 4.256, -13.453) ( 0.02, 0.06, 0.18) +178: angle (-21.315, 8.697, 5.082) (-21.311, 8.700, 5.082) ( 0.02, 0.03, 0.01) +178: torsion ( -3.798, 2.727, 1.278) ( -3.798, 2.727, 1.278) ( 0.00, 0.00, 0.00) +178: vdw ( 1.957, -6.137, -9.140) ( 1.957, -6.137, -9.140) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 (267.216, 221.662, -108.445) (267.232, 221.677, -108.439) ( 0.01, 0.01, 0.01) +178: bond (250.100, 215.399, -125.960) (250.113, 215.408, -125.958) ( 0.01, 0.00, 0.00) +178: angle ( 2.594, 1.539, 7.794) ( 2.597, 1.544, 7.797) ( 0.10, 0.32, 0.04) +178: torsion ( 2.306, -0.267, 4.123) ( 2.306, -0.267, 4.123) ( 0.00, 0.00, 0.00) +178: vdw ( 12.243, 5.078, 5.570) ( 12.244, 5.078, 5.571) ( 0.00, 0.00, 0.00) +178: electro ( -0.028, -0.087, 0.029) ( -0.028, -0.087, 0.029) ( 0.00, 0.00, 0.00) +178: 33 ( 94.657, -75.303, 31.434) ( 94.664, -75.239, 31.434) ( 0.01, 0.09, 0.00) +178: bond ( -6.861, -41.473, 0.804) ( -6.859, -41.410, 0.804) ( 0.02, 0.15, 0.01) +178: angle ( 79.707, -13.015, 9.723) ( 79.711, -13.015, 9.723) ( 0.01, 0.00, 0.00) +178: torsion ( -2.073, 0.690, 17.856) ( -2.073, 0.690, 17.856) ( 0.00, 0.00, 0.00) +178: vdw ( 26.743, -24.254, 3.560) ( 26.743, -24.253, 3.560) ( 0.00, 0.00, 0.00) +178: electro ( -2.859, 2.749, -0.509) ( -2.859, 2.749, -0.509) ( 0.00, 0.00, 0.00) +178: 34 (-162.925, -385.483, 0.508) (-162.878, -385.447, 0.513) ( 0.03, 0.01, 0.25) +178: bond (-118.840, -234.811, 0.749) (-118.797, -234.783, 0.751) ( 0.04, 0.01, 0.17) +178: angle (-31.194, -139.586, 3.796) (-31.192, -139.579, 3.796) ( 0.01, 0.01, 0.02) +178: torsion ( 0.858, -0.272, -6.868) ( 0.858, -0.272, -6.867) ( 0.00, 0.00, 0.03) +178: vdw (-15.468, -14.017, 4.082) (-15.468, -14.017, 4.082) ( 0.00, 0.00, 0.00) +178: electro ( 1.719, 3.204, -1.249) ( 1.719, 3.204, -1.249) ( 0.00, 0.00, 0.00) +178: 35 (142.773, 236.088, -1.496) (142.802, 236.107, -1.493) ( 0.02, 0.01, 0.17) +178: bond (206.434, 163.892, 13.017) (206.460, 163.909, 13.018) ( 0.01, 0.01, 0.01) +178: angle (-39.945, 50.897, -7.365) (-39.944, 50.898, -7.365) ( 0.00, 0.00, 0.00) +178: torsion ( 0.431, -0.230, -3.930) ( 0.431, -0.230, -3.929) ( 0.00, 0.00, 0.03) +178: vdw (-27.097, 24.813, -4.027) (-27.097, 24.813, -4.027) ( 0.00, 0.00, 0.00) +178: electro ( 2.951, -3.283, 0.810) ( 2.951, -3.283, 0.810) ( 0.00, 0.00, 0.00) +178: 36 (-348.144, 45.726, -15.226) (-348.081, 45.755, -15.186) ( 0.02, 0.06, 0.26) +178: bond (-239.050, 39.747, -32.741) (-238.998, 39.769, -32.711) ( 0.02, 0.06, 0.09) +178: angle (-98.891, -1.257, 19.357) (-98.879, -1.249, 19.367) ( 0.01, 0.59, 0.05) +178: torsion (-12.409, 2.698, -2.484) (-12.409, 2.697, -2.484) ( 0.00, 0.03, 0.02) +178: vdw ( 2.205, 4.537, 0.642) ( 2.205, 4.537, 0.642) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 37 (260.970, 137.842, 191.207) (261.009, 137.882, 191.260) ( 0.02, 0.03, 0.03) +178: bond (191.217, 106.275, 118.659) (191.249, 106.307, 118.700) ( 0.02, 0.03, 0.03) +178: angle ( 64.540, 22.288, 66.066) ( 64.548, 22.296, 66.078) ( 0.01, 0.04, 0.02) +178: torsion ( 9.181, 7.136, 5.651) ( 9.180, 7.135, 5.651) ( 0.01, 0.01, 0.00) +178: vdw ( -3.968, 2.143, 0.831) ( -3.968, 2.143, 0.831) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 38 ( 16.136, 59.317, -86.231) ( 16.143, 59.328, -86.216) ( 0.04, 0.02, 0.02) +178: bond (-31.265, 54.954, -64.675) (-31.262, 54.964, -64.661) ( 0.01, 0.02, 0.02) +179: ok 1 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +178: angle ( 44.812, 3.736, -18.493) ( 44.817, 3.737, -18.492) ( 0.01, 0.02, 0.01) +178: torsion ( 6.391, -0.139, -3.207) ( 6.390, -0.139, -3.208) ( 0.00, 0.00, 0.00) +178: vdw ( -3.801, 0.766, 0.144) ( -3.801, 0.766, 0.144) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 39 (-24.158, -54.978, 89.296) (-24.143, -54.974, 89.310) ( 0.06, 0.01, 0.02) +178: bond (-61.767, -23.258, 61.775) (-61.754, -23.257, 61.787) ( 0.02, 0.01, 0.02) +178: angle ( 34.251, -33.220, 21.730) ( 34.254, -33.218, 21.732) ( 0.01, 0.01, 0.01) +178: torsion ( 5.676, -2.819, 4.611) ( 5.675, -2.819, 4.611) ( 0.00, 0.01, 0.00) +178: vdw ( -2.318, 4.320, 1.179) ( -2.318, 4.320, 1.179) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 40 ( 26.973, 60.878, -82.459) ( 26.982, 60.894, -82.450) ( 0.03, 0.03, 0.01) +178: bond ( 49.149, 67.374, -37.914) ( 49.157, 67.388, -37.910) ( 0.02, 0.02, 0.01) +178: angle (-22.261, -6.635, -40.663) (-22.260, -6.635, -40.658) ( 0.01, 0.01, 0.01) +178: torsion ( -2.626, -1.535, -6.134) ( -2.626, -1.535, -6.134) ( 0.01, 0.01, 0.00) +178: vdw ( 2.712, 1.675, 2.252) ( 2.712, 1.675, 2.252) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 41 (-17.184, -55.174, 88.068) (-17.181, -55.171, 88.094) ( 0.02, 0.01, 0.03) +178: bond ( 16.566, -13.316, 86.606) ( 16.566, -13.315, 86.633) ( 0.00, 0.00, 0.03) +178: angle (-30.264, -36.708, 0.145) (-30.261, -36.704, 0.145) ( 0.01, 0.01, 0.00) +178: torsion ( -6.068, -5.375, 0.334) ( -6.068, -5.375, 0.334) ( 0.00, 0.00, 0.00) +178: vdw ( 2.582, 0.224, 0.982) ( 2.582, 0.224, 0.982) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 42 ( 11.928, 73.660, -65.040) ( 11.931, 73.665, -65.015) ( 0.03, 0.01, 0.04) +178: bond ( 19.792, 1.676, -61.552) ( 19.794, 1.675, -61.526) ( 0.01, 0.02, 0.04) +178: angle ( -6.567, 67.409, -0.277) ( -6.566, 67.413, -0.277) ( 0.01, 0.01, 0.00) +178: torsion ( -1.571, 7.699, -0.296) ( -1.572, 7.699, -0.296) ( 0.01, 0.00, 0.00) +178: vdw ( 0.274, -3.123, -2.916) ( 0.275, -3.123, -2.916) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 24 # gradients +178: ok 25 # energy +178: +178: V A L I D A T E G R A D I E N T S +178: +178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +178: ---------------------------------------------------------------------------------------- +178: 1 (473.590, -2725.065, -91.006) (473.669, -2725.008, -90.997) ( 0.02, 0.00, 0.01) +178: bond (570.063, -2587.592, -73.527) (570.134, -2587.549, -73.519) ( 0.01, 0.00, 0.01) +178: angle (-97.632, -137.351, -17.200) (-97.625, -137.337, -17.201) ( 0.01, 0.01, 0.00) +178: torsion ( 0.039, 0.013, -0.294) ( 0.039, 0.013, -0.293) ( 0.00, 0.00, 0.05) +178: vdw ( 1.094, -0.150, 0.082) ( 1.094, -0.150, 0.082) ( 0.00, 0.00, 0.00) +178: electro ( 0.027, 0.016, -0.067) ( 0.027, 0.016, -0.067) ( 0.00, 0.00, 0.00) +178: 2 (456.237, -40.002, 47.232) (456.330, -39.924, 47.237) ( 0.02, 0.19, 0.01) +178: bond (484.272, -90.146, 51.927) (484.352, -90.080, 51.929) ( 0.02, 0.07, 0.00) +178: angle (-27.516, 51.039, -0.309) (-27.503, 51.050, -0.309) ( 0.05, 0.02, 0.01) +178: torsion ( 0.507, 0.271, -4.293) ( 0.507, 0.271, -4.290) ( 0.00, 0.00, 0.07) +178: vdw ( -1.088, -1.174, 0.018) ( -1.088, -1.174, 0.018) ( 0.01, 0.00, 0.00) +178: electro ( 0.062, 0.008, -0.111) ( 0.062, 0.008, -0.111) ( 0.00, 0.00, 0.00) +178: 3 (-439.682, 272.667, -20.145) (-439.604, 272.755, -20.140) ( 0.02, 0.03, 0.03) +178: bond (-434.344, 334.129, -31.017) (-434.277, 334.205, -31.016) ( 0.02, 0.02, 0.00) +178: angle ( 0.578, -64.603, -4.985) ( 0.589, -64.592, -4.984) ( 0.64, 0.02, 0.03) +178: torsion ( -1.894, -0.881, 16.709) ( -1.894, -0.881, 16.711) ( 0.00, 0.00, 0.01) +178: vdw ( -4.022, 4.022, -0.852) ( -4.022, 4.022, -0.852) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 4 (-2540.305, -769.727, -316.047) (-2540.258, -769.642, -316.037) ( 0.00, 0.01, 0.00) +178: bond (-2564.733, -676.690, -321.730) (-2564.698, -676.613, -321.723) ( 0.00, 0.01, 0.00) +178: angle ( 27.297, -91.996, 12.159) ( 27.308, -91.988, 12.161) ( 0.04, 0.01, 0.01) +178: torsion ( -0.005, -0.273, -6.256) ( -0.005, -0.273, -6.254) ( 0.00, 0.00, 0.02) +178: vdw ( -2.864, -0.768, -0.221) ( -2.864, -0.768, -0.220) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 5 (152.615, 23.670, -20.267) (152.663, 23.722, -20.222) ( 0.03, 0.22, 0.22) +178: bond (210.345, -55.349, -26.984) (210.383, -55.310, -26.947) ( 0.02, 0.07, 0.14) +178: angle (-50.047, 74.481, 16.185) (-50.037, 74.494, 16.193) ( 0.02, 0.02, 0.05) +178: torsion ( 0.131, 0.423, -7.331) ( 0.131, 0.424, -7.330) ( 0.00, 0.01, 0.01) +178: vdw ( -7.814, 4.115, -2.137) ( -7.814, 4.115, -2.137) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (1785.590, 3194.715, 371.046) (1785.622, 3194.747, 371.062) ( 0.00, 0.00, 0.00) +178: bond (1706.986, 3075.895, 357.608) (1707.015, 3075.923, 357.623) ( 0.00, 0.00, 0.00) +178: angle ( 78.219, 118.734, 12.897) ( 78.222, 118.737, 12.898) ( 0.00, 0.00, 0.01) +178: torsion ( -0.042, -0.079, 0.498) ( -0.042, -0.079, 0.498) ( 0.00, 0.00, 0.01) +178: vdw ( 0.426, 0.166, 0.043) ( 0.426, 0.166, 0.043) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 7 ( 79.851, 46.237, 75.880) ( 79.900, 46.286, 75.900) ( 0.06, 0.11, 0.03) +178: bond ( 96.990, 49.734, 133.186) ( 97.033, 49.778, 133.199) ( 0.04, 0.09, 0.01) +178: angle (-23.803, 0.498, -50.811) (-23.797, 0.504, -50.804) ( 0.03, 0.28, 0.01) +178: torsion ( 3.659, -4.370, -7.003) ( 3.659, -4.370, -7.002) ( 0.00, 0.00, 0.01) +178: vdw ( 3.005, 0.375, 0.507) ( 3.005, 0.375, 0.507) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 8 ( 1.028, 17.661, -26.397) ( 1.031, 17.684, -26.388) ( 0.33, 0.13, 0.03) +178: bond ( 0.649, 28.028, -13.838) ( 0.649, 28.050, -13.832) ( 0.01, 0.08, 0.04) +178: angle ( 18.498, -10.591, -20.611) ( 18.501, -10.590, -20.608) ( 0.02, 0.01, 0.01) +178: torsion ( 0.531, 0.253, 0.537) ( 0.531, 0.253, 0.537) ( 0.00, 0.00, 0.00) +178: vdw (-18.650, -0.029, 7.514) (-18.650, -0.029, 7.514) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 9 ( -3.258, -11.551, 14.666) ( -3.254, -11.547, 14.693) ( 0.11, 0.04, 0.18) +178: bond ( 1.501, 1.340, 9.477) ( 1.502, 1.341, 9.504) ( 0.04, 0.04, 0.28) +178: angle ( 10.124, -22.656, 1.596) ( 10.127, -22.652, 1.596) ( 0.03, 0.02, 0.01) +178: torsion ( -0.444, -0.586, 0.153) ( -0.444, -0.586, 0.153) ( 0.00, 0.00, 0.00) +178: vdw (-14.439, 10.351, 3.440) (-14.439, 10.351, 3.440) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 10 ( 8.999, 23.828, -9.746) ( 9.046, 23.880, -9.699) ( 0.52, 0.22, 0.48) +178: bond (-48.888, 105.451, -60.397) (-48.852, 105.493, -60.360) ( 0.07, 0.04, 0.06) +178: angle ( 51.506, -71.132, 52.476) ( 51.518, -71.122, 52.486) ( 0.02, 0.01, 0.02) +178: torsion ( 2.888, -2.402, -0.834) ( 2.888, -2.402, -0.834) ( 0.01, 0.01, 0.03) +178: vdw ( 3.492, -8.089, -0.991) ( 3.493, -8.089, -0.991) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 11 (168.618, -73.192, -8.367) (168.664, -73.142, -8.323) ( 0.03, 0.07, 0.52) +178: bond (174.455, -73.803, 12.300) (174.491, -73.766, 12.336) ( 0.02, 0.05, 0.29) +178: angle ( -5.169, 2.391, -28.800) ( -5.158, 2.404, -28.792) ( 0.20, 0.57, 0.03) +178: torsion ( -1.039, -0.893, 8.375) ( -1.039, -0.893, 8.376) ( 0.01, 0.02, 0.00) +178: vdw ( 0.371, -0.887, -0.242) ( 0.371, -0.887, -0.242) ( 0.00, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 12 ( 29.009, -1.837, -22.246) ( 29.025, -1.824, -22.240) ( 0.06, 0.69, 0.03) +178: bond ( 19.172, -16.718, -8.157) ( 19.186, -16.707, -8.155) ( 0.07, 0.06, 0.03) +178: angle ( 12.531, 27.144, -26.134) ( 12.533, 27.146, -26.130) ( 0.01, 0.01, 0.01) +178: torsion ( -0.871, -4.448, 7.065) ( -0.871, -4.448, 7.065) ( 0.00, 0.00, 0.00) +178: vdw ( -1.823, -7.815, 4.980) ( -1.822, -7.815, 4.980) ( 0.02, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 13 (-18.591, 20.067, 11.603) (-18.588, 20.071, 11.630) ( 0.02, 0.02, 0.24) +178: bond ( 0.549, 0.488, 6.488) ( 0.549, 0.488, 6.515) ( 0.01, 0.01, 0.42) +178: angle (-20.628, 20.227, 0.222) (-20.625, 20.230, 0.222) ( 0.02, 0.02, 0.00) +178: torsion ( -3.898, 9.473, -0.381) ( -3.898, 9.473, -0.381) ( 0.00, 0.00, 0.00) +178: vdw ( 5.386, -10.121, 5.274) ( 5.386, -10.120, 5.274) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 14 ( -4.732, 12.031, -27.864) ( -4.729, 12.039, -27.840) ( 0.06, 0.06, 0.08) +178: bond ( 1.186, -7.219, -16.041) ( 1.186, -7.214, -16.018) ( 0.00, 0.06, 0.14) +178: angle ( 3.461, 11.430, -4.894) ( 3.464, 11.433, -4.893) ( 0.08, 0.03, 0.01) +178: torsion ( -3.441, 8.521, -4.093) ( -3.441, 8.521, -4.093) ( 0.00, 0.00, 0.00) +178: vdw ( -5.938, -0.701, -2.837) ( -5.938, -0.701, -2.837) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 15 (-13.698, -11.039, 21.550) (-13.694, -11.022, 21.564) ( 0.03, 0.15, 0.06) +178: bond ( -4.106, -16.342, 14.622) ( -4.105, -16.327, 14.634) ( 0.02, 0.09, 0.08) +178: angle ( -9.290, 14.645, 13.733) ( -9.287, 14.646, 13.736) ( 0.03, 0.01, 0.02) +178: torsion ( 4.719, -6.094, -5.475) ( 4.719, -6.094, -5.475) ( 0.00, 0.00, 0.00) +178: vdw ( -5.020, -3.247, -1.330) ( -5.020, -3.247, -1.330) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 16 ( 1.863, 81.697, 5.197) ( 1.890, 81.704, 5.198) ( 1.45, 0.01, 0.01) +178: bond (-16.753, 4.379, -1.879) (-16.726, 4.381, -1.879) ( 0.16, 0.04, 0.01) +178: angle ( 19.859, 78.705, 6.738) ( 19.860, 78.711, 6.738) ( 0.00, 0.01, 0.00) +178: torsion ( -0.066, -0.028, 0.522) ( -0.066, -0.028, 0.523) ( 0.00, 0.00, 0.02) +178: vdw ( -0.387, -0.730, -0.098) ( -0.387, -0.730, -0.098) ( 0.00, 0.00, 0.00) +178: electro ( -0.790, -0.630, -0.086) ( -0.790, -0.630, -0.086) ( 0.00, 0.00, 0.00) +178: 17 ( 16.835, 7.907, 3.018) ( 16.841, 7.936, 3.018) ( 0.03, 0.36, 0.02) +178: bond ( -0.453, 5.351, 0.238) ( -0.453, 5.379, 0.238) ( 0.01, 0.54, 0.00) +178: angle ( 16.859, 1.351, 1.571) ( 16.865, 1.351, 1.571) ( 0.03, 0.00, 0.01) +178: torsion ( -0.089, -0.042, 0.787) ( -0.089, -0.042, 0.788) ( 0.00, 0.00, 0.06) +178: vdw ( -0.202, 0.587, 0.186) ( -0.202, 0.587, 0.186) ( 0.00, 0.00, 0.00) +178: electro ( 0.721, 0.661, 0.236) ( 0.721, 0.661, 0.236) ( 0.00, 0.00, 0.00) +178: 18 (-99.292, 244.321, -59.455) (-99.240, 244.368, -59.409) ( 0.05, 0.02, 0.08) +178: bond (-148.417, 167.758, -176.834) (-148.375, 167.796, -176.797) ( 0.03, 0.02, 0.02) +178: angle ( 42.680, 72.995, 119.661) ( 42.689, 73.003, 119.671) ( 0.02, 0.01, 0.01) +178: torsion ( 1.407, 0.167, 0.022) ( 1.407, 0.167, 0.022) ( 0.02, 0.01, 0.00) +178: vdw ( 5.038, 3.401, -2.304) ( 5.038, 3.402, -2.304) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 ( 96.583, -100.565, -112.965) ( 96.632, -100.532, -112.872) ( 0.05, 0.03, 0.08) +178: bond ( 89.102, -72.229, -82.360) ( 89.141, -72.204, -82.278) ( 0.04, 0.03, 0.10) +178: angle ( 6.652, -35.001, -29.477) ( 6.660, -34.996, -29.466) ( 0.12, 0.02, 0.04) +178: torsion ( -3.870, -4.736, -0.148) ( -3.869, -4.735, -0.147) ( 0.03, 0.03, 0.00) +178: vdw ( 4.700, 11.402, -0.981) ( 4.700, 11.402, -0.981) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 20 (-96.914, -186.470, -88.497) (-96.882, -186.398, -88.448) ( 0.03, 0.04, 0.06) +178: bond (-78.790, -177.103, -33.032) (-78.764, -177.044, -32.992) ( 0.03, 0.03, 0.12) +178: angle (-37.779, -5.578, -57.772) (-37.775, -5.566, -57.764) ( 0.01, 0.22, 0.01) +178: torsion ( 3.007, -1.147, -2.059) ( 3.009, -1.147, -2.058) ( 0.05, 0.02, 0.03) +178: vdw ( 16.394, -2.558, 3.543) ( 16.395, -2.558, 3.543) ( 0.00, 0.01, 0.00) +178: electro ( 0.254, -0.083, 0.823) ( 0.254, -0.083, 0.823) ( 0.00, 0.00, 0.00) +178: 21 ( 18.115, -22.004, 18.288) ( 18.119, -22.001, 18.316) ( 0.02, 0.02, 0.15) +178: bond ( 2.140, 2.802, 20.123) ( 2.140, 2.803, 20.150) ( 0.01, 0.02, 0.13) +178: angle ( 15.176, -39.573, 3.891) ( 15.179, -39.570, 3.891) ( 0.02, 0.01, 0.00) +178: torsion ( 0.307, -0.893, 0.092) ( 0.307, -0.893, 0.092) ( 0.00, 0.01, 0.00) +178: vdw ( 0.491, 15.659, -5.817) ( 0.492, 15.659, -5.817) ( 0.04, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 22 (-42.548, 36.110, 101.283) (-42.494, 36.142, 101.373) ( 0.13, 0.09, 0.09) +178: bond (-23.994, 20.120, 152.420) (-23.949, 20.145, 152.498) ( 0.19, 0.13, 0.05) +178: angle (-15.950, 11.852, -46.633) (-15.942, 11.857, -46.621) ( 0.05, 0.04, 0.03) +178: torsion ( 1.770, 2.186, -0.008) ( 1.771, 2.188, -0.008) ( 0.06, 0.09, 0.00) +178: vdw ( -4.798, 2.484, -4.355) ( -4.798, 2.484, -4.355) ( 0.00, 0.00, 0.00) +178: electro ( 0.424, -0.532, -0.141) ( 0.424, -0.532, -0.141) ( 0.00, 0.00, 0.00) +178: 23 (-43.446, 32.619, -30.428) (-43.381, 32.658, -30.357) ( 0.15, 0.12, 0.24) +178: bond (-51.035, 39.009, -46.081) (-50.979, 39.040, -46.022) ( 0.11, 0.08, 0.13) +178: angle ( 8.095, -5.547, 21.069) ( 8.103, -5.543, 21.081) ( 0.10, 0.08, 0.06) +178: torsion ( -0.540, -0.735, 0.027) ( -0.538, -0.733, 0.027) ( 0.06, 0.15, 0.00) +178: vdw ( -0.067, -0.023, -5.994) ( -0.067, -0.023, -5.994) ( 0.00, 0.00, 0.00) +178: electro ( 0.101, -0.083, 0.550) ( 0.101, -0.083, 0.550) ( 0.00, 0.00, 0.00) +178: 24 ( 43.655, -32.377, -0.397) ( 43.704, -32.347, -0.301) ( 0.11, 0.09, 3.82) +178: bond ( 53.195, -40.302, 1.077) ( 53.234, -40.280, 1.160) ( 0.07, 0.06, 7.75) +178: angle (-12.815, 9.925, 0.448) (-12.807, 9.930, 0.461) ( 0.06, 0.05, 0.56) +178: torsion ( 0.338, 0.422, 0.009) ( 0.339, 0.424, 0.009) ( 0.04, 0.09, 0.00) +178: vdw ( 3.486, -2.810, -1.722) ( 3.486, -2.810, -1.722) ( 0.00, 0.00, 0.00) +178: electro ( -0.549, 0.389, -0.208) ( -0.549, 0.389, -0.208) ( 0.00, 0.00, 0.00) +178: 25 (-32.886, 25.469, 21.497) (-32.834, 25.503, 21.587) ( 0.16, 0.13, 0.42) +178: bond (-40.084, 29.921, 66.737) (-40.040, 29.947, 66.813) ( 0.11, 0.09, 0.12) +178: angle ( 3.923, -1.226, -49.132) ( 3.931, -1.221, -49.119) ( 0.20, 0.39, 0.03) +178: torsion ( -0.183, -0.218, 0.004) ( -0.181, -0.216, 0.004) ( 0.02, 0.04, 0.00) +178: vdw ( 3.666, -3.125, 4.567) ( 3.666, -3.124, 4.567) ( 0.00, 0.00, 0.00) +178: electro ( -0.209, 0.118, -0.679) ( -0.209, 0.118, -0.679) ( 0.00, 0.00, 0.00) +178: 26 ( 19.751, -10.864, -138.067) ( 19.814, -10.825, -138.002) ( 0.32, 0.36, 0.05) +178: bond (-33.426, 30.737, -202.437) (-33.371, 30.770, -202.385) ( 0.16, 0.11, 0.03) +178: angle ( 51.930, -40.568, 58.813) ( 51.936, -40.564, 58.827) ( 0.01, 0.01, 0.02) +178: torsion ( -0.221, -0.407, -0.147) ( -0.220, -0.405, -0.147) ( 0.02, 0.06, 0.00) +178: vdw ( 1.469, -0.626, 5.704) ( 1.469, -0.626, 5.704) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 ( 9.878, -7.268, 34.221) ( 9.891, -7.260, 34.237) ( 0.13, 0.10, 0.04) +178: bond ( 18.852, -13.640, 19.276) ( 18.863, -13.634, 19.287) ( 0.06, 0.04, 0.06) +178: angle (-12.238, 9.361, 18.582) (-12.237, 9.362, 18.585) ( 0.01, 0.01, 0.02) +178: torsion ( 2.363, 3.195, -0.052) ( 2.363, 3.196, -0.052) ( 0.01, 0.02, 0.00) +178: vdw ( 1.457, -6.242, -3.795) ( 1.457, -6.241, -3.795) ( 0.01, 0.00, 0.00) +178: electro ( -0.556, 0.058, 0.211) ( -0.556, 0.058, 0.211) ( 0.00, 0.00, 0.00) +178: 28 (-17.475, 14.834, -2.649) (-17.462, 14.842, -2.635) ( 0.07, 0.06, 0.54) +178: bond (-13.747, 11.035, -13.443) (-13.735, 11.043, -13.432) ( 0.08, 0.07, 0.08) +178: angle ( -5.564, 4.176, 9.118) ( -5.562, 4.176, 9.121) ( 0.02, 0.02, 0.04) +178: torsion ( 0.531, 0.676, 0.013) ( 0.531, 0.676, 0.013) ( 0.02, 0.03, 0.00) +178: vdw ( 1.658, -1.338, 0.526) ( 1.658, -1.338, 0.526) ( 0.00, 0.00, 0.01) +178: electro ( -0.354, 0.285, 1.137) ( -0.354, 0.285, 1.137) ( 0.00, 0.00, 0.00) +178: 29 (-40.695, 27.606, 93.442) (-40.693, 27.608, 93.464) ( 0.01, 0.01, 0.02) +178: bond ( -7.021, 2.002, 89.351) ( -7.022, 2.002, 89.373) ( 0.00, 0.01, 0.02) +178: angle (-45.674, 35.582, -4.385) (-45.672, 35.584, -4.385) ( 0.00, 0.00, 0.00) +178: torsion ( 1.551, 2.029, 0.076) ( 1.551, 2.029, 0.076) ( 0.01, 0.01, 0.00) +178: vdw ( 10.450, -12.007, 8.400) ( 10.450, -12.007, 8.400) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 ( -0.829, -1.200, 15.993) ( -0.825, -1.197, 16.022) ( 0.36, 0.23, 0.18) +178: bond ( -2.181, 1.471, 19.357) ( -2.181, 1.472, 19.386) ( 0.02, 0.02, 0.15) +178: angle ( 1.519, -1.155, 0.259) ( 1.522, -1.153, 0.259) ( 0.23, 0.17, 0.00) +178: torsion ( -0.839, -1.115, -0.010) ( -0.839, -1.115, -0.010) ( 0.02, 0.04, 0.00) +178: vdw ( 0.546, -0.339, -2.337) ( 0.546, -0.339, -2.337) ( 0.00, 0.00, 0.00) +178: electro ( 0.126, -0.061, -1.275) ( 0.126, -0.061, -1.275) ( 0.00, 0.00, 0.00) +178: 31 (-11.407, 8.124, 5.758) (-11.390, 8.134, 5.767) ( 0.15, 0.12, 0.16) +178: bond (-13.844, 10.469, 7.022) (-13.828, 10.478, 7.026) ( 0.11, 0.09, 0.06) +178: angle ( 0.011, -0.028, 0.060) ( 0.012, -0.028, 0.065) ( 0.00, 0.00, 0.03) +178: torsion ( -0.265, -0.344, -0.009) ( -0.264, -0.343, -0.009) ( 0.01, 0.02, 0.00) +178: vdw ( 1.683, -1.247, -1.020) ( 1.683, -1.247, -1.020) ( 0.00, 0.00, 0.01) +178: electro ( 1.008, -0.726, -0.295) ( 1.008, -0.726, -0.295) ( 0.00, 0.00, 0.00) +178: 32 (-52.345, -67.440, -40.041) (-52.327, -67.403, -40.025) ( 0.03, 0.06, 0.04) +178: bond (-50.873, -72.955, -43.899) (-50.855, -72.919, -43.886) ( 0.03, 0.05, 0.03) +178: angle ( -1.963, 5.893, -7.524) ( -1.963, 5.895, -7.521) ( 0.00, 0.03, 0.04) +178: torsion ( -4.234, 1.481, 2.446) ( -4.234, 1.481, 2.446) ( 0.01, 0.00, 0.00) +178: vdw ( 4.991, -2.441, 9.032) ( 4.992, -2.441, 9.032) ( 0.00, 0.00, 0.00) +178: electro ( -0.266, 0.581, -0.096) ( -0.266, 0.581, -0.096) ( 0.00, 0.00, 0.00) +178: 33 ( 60.735, -72.826, 144.796) ( 60.747, -72.793, 144.826) ( 0.02, 0.05, 0.02) +178: bond (101.827, -37.869, 196.831) (101.834, -37.846, 196.857) ( 0.01, 0.06, 0.01) +178: angle (-36.650, -45.180, -53.604) (-36.647, -45.170, -53.601) ( 0.01, 0.02, 0.00) +178: torsion ( -7.700, 2.459, 5.024) ( -7.698, 2.459, 5.024) ( 0.02, 0.01, 0.01) +178: vdw ( 3.258, 7.764, -3.454) ( 3.258, 7.764, -3.454) ( 0.01, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 34 ( 10.585, 0.388, 17.616) ( 10.635, 0.436, 17.664) ( 0.47, 1.87, 0.28) +178: bond ( -0.500, -12.373, 9.898) ( -0.463, -12.338, 9.934) ( 1.85, 0.29, 0.36) +178: angle ( 9.648, 15.499, 18.299) ( 9.659, 15.512, 18.311) ( 0.12, 0.08, 0.07) +178: torsion ( 4.643, -2.560, -5.629) ( 4.644, -2.560, -5.628) ( 0.02, 0.00, 0.01) +178: vdw ( -3.206, -0.178, -4.952) ( -3.206, -0.178, -4.952) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 35 (-15.954, -1.580, -30.115) (-15.945, -1.577, -30.093) ( 0.06, 0.20, 0.07) +178: bond (-16.793, -0.896, -30.319) (-16.787, -0.897, -30.298) ( 0.04, 0.01, 0.07) +178: angle ( 1.413, -0.380, -0.775) ( 1.417, -0.376, -0.774) ( 0.22, 0.12, 0.08) +178: torsion ( -0.703, 0.187, 0.384) ( -0.703, 0.187, 0.384) ( 0.01, 0.00, 0.00) +178: vdw ( 0.129, -0.491, 0.595) ( 0.129, -0.491, 0.595) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 36 ( 3.892, 26.603, 30.203) ( 3.901, 26.617, 30.215) ( 0.24, 0.05, 0.04) +178: bond (-14.715, 20.399, 18.854) (-14.709, 20.410, 18.864) ( 0.04, 0.06, 0.05) +178: angle ( 19.840, 2.318, 12.960) ( 19.843, 2.320, 12.962) ( 0.02, 0.08, 0.02) +178: torsion ( 1.928, 0.401, 1.070) ( 1.929, 0.401, 1.070) ( 0.01, 0.00, 0.01) +178: vdw ( -3.162, 3.486, -2.682) ( -3.162, 3.486, -2.682) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 37 ( 35.452, 17.308, 10.249) ( 35.477, 17.313, 10.254) ( 0.07, 0.03, 0.05) +178: bond ( 32.455, 9.782, -5.786) ( 32.479, 9.784, -5.785) ( 0.08, 0.02, 0.01) +178: angle ( 2.700, 4.121, 22.134) ( 2.701, 4.125, 22.137) ( 0.01, 0.08, 0.02) +178: torsion ( 0.010, 0.083, 0.194) ( 0.010, 0.083, 0.194) ( 0.00, 0.00, 0.00) +178: vdw ( 0.287, 3.322, -6.292) ( 0.287, 3.322, -6.292) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 26 # gradients +178: ok 27 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: @@ -41039,3424 +43670,932 @@ 178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) 178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) 178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) -178: ok 2 # gradients -178: ok 3 # energy +178: ok 28 # gradients +178: ok 29 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- -178: 1 ( 25.189, 13.959, 7.126) ( 25.262, 14.010, 7.142) ( 0.29, 0.36, 0.21) -178: bond ( 58.080, 0.609, 15.368) ( 58.147, 0.652, 15.373) ( 0.12, 2.59, 0.03) -178: angle (-33.014, 13.257, -8.293) (-33.009, 13.265, -8.292) ( 0.02, 0.06, 0.00) -178: torsion ( -0.007, -0.001, 0.014) ( -0.006, -0.001, 0.024) ( 0.00, 0.00, 0.01) -178: vdw ( 0.130, 0.094, 0.037) ( 0.130, 0.094, 0.037) ( 0.00, 0.00, 0.00) +178: 1 (-483.685, -788.434, -25.900) (-483.635, -788.379, -25.858) ( 0.01, 0.01, 0.16) +178: bond (-123.483, -133.688, 12.161) (-123.445, -133.645, 12.191) ( 0.03, 0.03, 0.25) +178: angle (-359.908, -649.896, -38.074) (-359.897, -649.884, -38.062) ( 0.00, 0.00, 0.03) +178: torsion ( 2.101, -1.457, 2.833) ( 2.101, -1.457, 2.833) ( 0.02, 0.02, 0.02) +178: vdw ( -2.395, -3.392, -2.820) ( -2.395, -3.392, -2.820) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-135.053, -156.995, -40.782) (-134.971, -156.926, -40.765) ( 0.06, 0.04, 0.04) -178: bond (-168.640, -135.476, -48.829) (-168.564, -135.417, -48.824) ( 0.04, 0.04, 0.01) -178: angle ( 33.577, -21.520, 8.093) ( 33.584, -21.510, 8.096) ( 0.02, 0.04, 0.04) -178: torsion ( 0.009, 0.001, -0.046) ( 0.010, 0.001, -0.037) ( 0.00, 0.00, 0.04) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 2 (-150.289, 75.914, 142.318) (-150.239, 75.954, 142.365) ( 0.03, 0.05, 0.03) +178: bond ( 9.834, 50.544, -146.894) ( 9.875, 50.571, -146.855) ( 0.41, 0.05, 0.03) +178: angle (-153.746, 27.483, 293.328) (-153.736, 27.495, 293.336) ( 0.01, 0.04, 0.00) +178: torsion ( -6.223, -2.600, -3.652) ( -6.222, -2.599, -3.651) ( 0.01, 0.03, 0.02) +178: vdw ( -0.155, 0.487, -0.464) ( -0.155, 0.487, -0.464) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( -0.629, -24.659, -0.927) ( -0.618, -24.639, -0.924) ( 0.65, 0.08, 0.29) -178: bond (-10.017, -15.265, -3.131) (-10.008, -15.245, -3.131) ( 0.08, 0.13, 0.02) -178: angle ( 13.893, -9.812, 3.354) ( 13.895, -9.811, 3.354) ( 0.01, 0.01, 0.00) -178: torsion ( -0.007, -0.001, 0.024) ( -0.007, -0.001, 0.027) ( 0.00, 0.00, 0.01) -178: vdw ( -3.372, 0.340, -0.879) ( -3.372, 0.340, -0.879) ( 0.00, 0.00, 0.00) -178: electro ( -1.126, 0.078, -0.295) ( -1.126, 0.078, -0.295) ( 0.00, 0.00, 0.00) -178: 4 ( 10.334, 23.137, 3.434) ( 10.342, 23.160, 3.437) ( 0.08, 0.10, 0.08) -178: bond ( -6.152, 11.706, -1.247) ( -6.146, 11.728, -1.247) ( 0.10, 0.19, 0.02) -178: angle ( 19.924, 11.039, 5.614) ( 19.926, 11.039, 5.614) ( 0.01, 0.01, 0.00) -178: torsion ( 0.009, 0.001, -0.036) ( 0.009, 0.001, -0.033) ( 0.00, 0.00, 0.01) -178: vdw ( -2.908, -0.086, -0.770) ( -2.908, -0.086, -0.770) ( 0.00, 0.00, 0.00) -178: electro ( -0.539, 0.478, -0.127) ( -0.539, 0.478, -0.127) ( 0.00, 0.00, 0.00) -178: 5 ( 2.550, -33.208, -0.403) ( 2.558, -33.185, -0.401) ( 0.31, 0.07, 0.10) -178: bond ( 12.210, -24.825, 2.432) ( 12.215, -24.802, 2.432) ( 0.05, 0.09, 0.00) -178: angle (-14.826, -7.709, -4.160) (-14.824, -7.709, -4.159) ( 0.01, 0.01, 0.00) -178: torsion ( 0.004, 0.000, -0.017) ( 0.004, 0.000, -0.015) ( 0.00, 0.00, 0.00) -178: vdw ( 3.498, -0.119, 0.920) ( 3.498, -0.119, 0.920) ( 0.00, 0.00, 0.00) -178: electro ( 1.664, -0.556, 0.422) ( 1.664, -0.556, 0.422) ( 0.00, 0.00, 0.00) -178: 6 (117.977, 192.469, 37.516) (118.027, 192.554, 37.534) ( 0.04, 0.04, 0.05) -178: bond (128.247, 182.517, 39.697) (128.287, 182.596, 39.700) ( 0.03, 0.04, 0.01) -178: angle (-13.318, 9.894, -3.023) (-13.308, 9.900, -3.010) ( 0.08, 0.06, 0.43) -178: torsion ( -0.009, -0.001, 0.033) ( -0.009, -0.001, 0.035) ( 0.00, 0.00, 0.00) -178: vdw ( 3.057, 0.060, 0.809) ( 3.057, 0.060, 0.809) ( 0.00, 0.00, 0.00) +178: 3 (118.446, 171.114, -465.743) (118.500, 171.156, -465.699) ( 0.04, 0.02, 0.01) +178: bond (-19.118, 50.713, -154.500) (-19.073, 50.747, -154.471) ( 0.24, 0.07, 0.02) +178: angle (137.091, 91.897, -324.372) (137.099, 91.904, -324.357) ( 0.01, 0.01, 0.00) +178: torsion ( -0.601, 28.940, 16.482) ( -0.601, 28.940, 16.483) ( 0.00, 0.00, 0.00) +178: vdw ( 1.074, -0.436, -3.354) ( 1.074, -0.436, -3.354) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-20.624, -15.019, -6.028) (-20.600, -14.975, -6.022) ( 0.12, 0.30, 0.10) -178: bond (-13.952, -19.555, -4.305) (-13.930, -19.511, -4.303) ( 0.16, 0.22, 0.05) -178: angle ( -6.267, 4.824, -1.607) ( -6.264, 4.826, -1.603) ( 0.04, 0.03, 0.25) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -0.406, -0.289, -0.116) ( -0.406, -0.289, -0.116) ( 0.00, 0.00, 0.00) +178: 4 (-86.609, 439.014, 711.149) (-86.565, 439.062, 711.205) ( 0.05, 0.01, 0.01) +178: bond (-32.932, 73.361, 171.694) (-32.901, 73.397, 171.737) ( 0.09, 0.05, 0.03) +178: angle (-54.988, 361.477, 537.547) (-54.976, 361.488, 537.560) ( 0.02, 0.00, 0.00) +178: torsion ( 0.844, 1.591, -0.716) ( 0.845, 1.592, -0.716) ( 0.04, 0.03, 0.01) +178: vdw ( 0.467, 2.585, 2.624) ( 0.467, 2.585, 2.624) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 4 # gradients -178: ok 5 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 ( 19.613, 39.037, -65.938) ( 19.662, 39.085, -65.888) ( 0.25, 0.12, 0.07) -178: bond ( 35.363, 4.708, -8.226) ( 35.398, 4.745, -8.190) ( 0.10, 0.78, 0.44) -178: angle (-11.879, 31.622, -54.395) (-11.867, 31.633, -54.382) ( 0.10, 0.04, 0.02) -178: torsion ( -0.001, 0.614, 0.357) ( -0.001, 0.615, 0.357) ( 0.00, 0.03, 0.01) -178: vdw ( -3.869, 2.093, -3.674) ( -3.868, 2.093, -3.674) ( 0.00, 0.00, 0.00) +178: 5 ( -7.567, -638.470, 59.542) ( -7.494, -638.410, 59.578) ( 0.97, 0.01, 0.06) +178: bond (236.905, -169.810, 6.565) (236.972, -169.758, 6.592) ( 0.03, 0.03, 0.41) +178: angle (-212.896, -410.032, 140.931) (-212.889, -410.024, 140.940) ( 0.00, 0.00, 0.01) +178: torsion (-26.430, -66.832, -87.390) (-26.430, -66.832, -87.390) ( 0.00, 0.00, 0.00) +178: vdw ( -5.147, 8.205, -0.565) ( -5.147, 8.205, -0.565) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (119.205, -77.444, 130.932) (119.268, -77.418, 130.999) ( 0.05, 0.03, 0.05) -178: bond ( 91.119, -30.475, 52.665) ( 91.170, -30.454, 52.724) ( 0.06, 0.07, 0.11) -178: angle ( 28.099, -45.486, 79.118) ( 28.111, -45.483, 79.125) ( 0.04, 0.01, 0.01) -178: torsion ( -0.013, -1.484, -0.850) ( -0.013, -1.481, -0.849) ( 0.00, 0.18, 0.08) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 6 (228.653, 260.133, 44.807) (228.739, 260.195, 44.834) ( 0.04, 0.02, 0.06) +178: bond (-54.553, -97.251, 136.985) (-54.476, -97.200, 137.006) ( 0.14, 0.05, 0.02) +178: angle (241.657, 321.716, -125.937) (241.665, 321.726, -125.930) ( 0.00, 0.00, 0.00) +178: torsion ( 33.723, 32.553, 36.486) ( 33.724, 32.554, 36.486) ( 0.00, 0.00, 0.00) +178: vdw ( 8.350, 3.286, -3.257) ( 8.350, 3.286, -3.257) ( 0.00, 0.00, 0.00) +178: electro ( -0.524, -0.171, 0.530) ( -0.524, -0.171, 0.530) ( 0.00, 0.00, 0.00) +178: 7 (-587.438, -143.305, 11.645) (-587.363, -143.225, 11.664) ( 0.01, 0.06, 0.17) +178: bond (-298.842, -73.718, 17.820) (-298.773, -73.651, 17.834) ( 0.02, 0.09, 0.08) +178: angle (-258.526, -67.862, -17.538) (-258.520, -67.851, -17.531) ( 0.00, 0.02, 0.04) +178: torsion (-39.427, -2.663, 13.927) (-39.427, -2.663, 13.926) ( 0.00, 0.00, 0.01) +178: vdw ( 9.955, 0.661, -2.710) ( 9.955, 0.661, -2.710) ( 0.00, 0.00, 0.00) +178: electro ( -0.598, 0.279, 0.145) ( -0.598, 0.279, 0.145) ( 0.00, 0.00, 0.00) +178: 8 ( 45.410, 31.974, 493.709) ( 45.471, 32.044, 493.748) ( 0.13, 0.22, 0.01) +178: bond (-37.015, 339.079, 109.544) (-36.964, 339.142, 109.578) ( 0.14, 0.02, 0.03) +178: angle ( 63.762, -301.464, 382.571) ( 63.773, -301.456, 382.577) ( 0.02, 0.00, 0.00) +178: torsion ( 14.673, 1.679, -0.383) ( 14.672, 1.679, -0.383) ( 0.00, 0.00, 0.02) +178: vdw ( 3.991, -7.321, 1.976) ( 3.991, -7.320, 1.976) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-73.250, -10.850, 16.560) (-73.232, -10.836, 16.599) ( 0.02, 0.13, 0.24) -178: bond (-24.487, -24.043, 41.291) (-24.473, -24.030, 41.330) ( 0.06, 0.05, 0.09) -178: angle (-50.205, 12.814, -22.277) (-50.201, 12.815, -22.276) ( 0.01, 0.00, 0.00) -178: torsion ( 0.001, -0.781, -0.453) ( 0.001, -0.780, -0.453) ( 0.00, 0.05, 0.01) -178: vdw ( 0.738, 2.422, -4.194) ( 0.738, 2.422, -4.194) ( 0.01, 0.00, 0.00) -178: electro ( 0.704, -1.262, 2.192) ( 0.704, -1.262, 2.192) ( 0.00, 0.00, 0.00) -178: 4 ( 44.508, 37.050, -48.266) ( 44.565, 37.070, -48.218) ( 0.13, 0.05, 0.10) -178: bond (-23.001, 31.457, -52.235) (-22.956, 31.470, -52.196) ( 0.20, 0.04, 0.07) -178: angle ( 65.099, -0.277, 0.177) ( 65.110, -0.275, 0.184) ( 0.02, 0.07, 0.14) -178: torsion ( 0.043, 6.051, 3.476) ( 0.043, 6.055, 3.477) ( 0.00, 0.07, 0.04) -178: vdw ( 2.367, -0.181, 0.316) ( 2.367, -0.181, 0.316) ( 0.00, 0.00, 0.00) +178: 9 (360.867, 242.908, -676.023) (360.927, 242.947, -675.950) ( 0.02, 0.02, 0.01) +178: bond (152.916, 8.014, -198.640) (152.966, 8.044, -198.571) ( 0.03, 0.37, 0.03) +178: angle (227.853, 245.387, -443.490) (227.864, 245.396, -443.485) ( 0.00, 0.00, 0.00) +178: torsion (-13.958, -16.520, -43.857) (-13.958, -16.521, -43.857) ( 0.00, 0.00, 0.00) +178: vdw ( -5.702, 5.042, 10.533) ( -5.702, 5.042, 10.533) ( 0.00, 0.01, 0.00) +178: electro ( -0.242, 0.986, -0.569) ( -0.242, 0.986, -0.569) ( 0.00, 0.00, 0.00) +178: 10 (-111.605, -180.030, 561.474) (-111.548, -179.947, 561.506) ( 0.05, 0.05, 0.01) +178: bond ( 67.468, 54.576, -12.563) ( 67.512, 54.651, -12.535) ( 0.07, 0.14, 0.22) +178: angle (-184.159, -249.578, 505.421) (-184.147, -249.570, 505.426) ( 0.01, 0.00, 0.00) +178: torsion ( 13.823, 16.842, 62.209) ( 13.823, 16.842, 62.209) ( 0.00, 0.00, 0.00) +178: vdw ( -9.154, -2.355, 6.685) ( -9.154, -2.355, 6.685) ( 0.00, 0.00, 0.00) +178: electro ( 0.418, 0.486, -0.279) ( 0.418, 0.486, -0.279) ( 0.00, 0.00, 0.00) +178: 11 ( 38.790, -27.584, -102.068) ( 38.833, -27.533, -102.027) ( 0.11, 0.18, 0.04) +178: bond (-120.065, -106.033, 79.009) (-120.030, -105.994, 79.042) ( 0.03, 0.04, 0.04) +178: angle (150.692, 64.751, -222.033) (150.700, 64.762, -222.025) ( 0.01, 0.02, 0.00) +178: torsion ( 7.707, 14.295, 42.537) ( 7.708, 14.295, 42.537) ( 0.00, 0.00, 0.00) +178: vdw ( 0.455, -0.597, -1.581) ( 0.455, -0.597, -1.581) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 ( -5.312, 28.754, -58.081) ( -5.302, 28.761, -58.062) ( 0.19, 0.03, 0.03) -178: bond ( 24.769, 25.591, -45.408) ( 24.774, 25.597, -45.389) ( 0.02, 0.02, 0.04) -178: angle (-37.301, 8.972, -15.298) (-37.296, 8.972, -15.297) ( 0.01, 0.00, 0.00) -178: torsion ( -0.040, -3.223, -1.839) ( -0.040, -3.222, -1.839) ( 0.00, 0.04, 0.02) -178: vdw ( 7.168, -3.099, 5.355) ( 7.168, -3.099, 5.355) ( 0.00, 0.00, 0.00) -178: electro ( 0.092, 0.513, -0.892) ( 0.092, 0.513, -0.892) ( 0.00, 0.00, 0.00) -178: 6 (-66.742, -5.678, 5.781) (-66.712, -5.676, 5.785) ( 0.04, 0.05, 0.08) -178: bond (-68.080, -2.555, 3.484) (-68.050, -2.555, 3.485) ( 0.04, 0.01, 0.01) -178: angle ( 0.031, -0.395, 0.321) ( 0.031, -0.394, 0.324) ( 0.00, 0.05, 0.12) -178: torsion ( 0.009, -1.188, -0.694) ( 0.009, -1.187, -0.694) ( 0.00, 0.08, 0.02) -178: vdw ( 2.093, -2.289, 3.970) ( 2.093, -2.289, 3.971) ( 0.00, 0.00, 0.00) -178: electro ( -0.795, 0.749, -1.300) ( -0.795, 0.749, -1.300) ( 0.00, 0.00, 0.00) -178: 7 (-12.100, -37.172, 8.219) (-12.095, -37.146, 8.223) ( 0.04, 0.07, 0.05) -178: bond (-10.745, -36.692, 0.762) (-10.743, -36.666, 0.762) ( 0.02, 0.07, 0.01) -178: angle ( 1.275, -0.185, 9.111) ( 1.278, -0.185, 9.115) ( 0.24, 0.00, 0.05) -178: torsion ( -0.001, 0.000, -0.007) ( -0.001, 0.000, -0.007) ( 0.00, 0.00, 0.00) -178: vdw ( -2.629, -0.295, -1.648) ( -2.629, -0.295, -1.648) ( 0.00, 0.00, 0.00) +178: 12 (315.995, -171.132, -664.068) (316.042, -171.087, -664.013) ( 0.01, 0.03, 0.01) +178: bond ( 87.522, -58.387, -171.625) ( 87.557, -58.353, -171.583) ( 0.04, 0.06, 0.02) +178: angle (229.808, -113.542, -492.188) (229.819, -113.531, -492.175) ( 0.00, 0.01, 0.00) +178: torsion ( -0.960, 0.838, -0.805) ( -0.960, 0.839, -0.805) ( 0.04, 0.04, 0.01) +178: vdw ( -0.375, -0.042, 0.550) ( -0.375, -0.042, 0.550) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-12.272, 11.176, 36.423) (-12.267, 11.185, 36.444) ( 0.04, 0.08, 0.06) -178: bond (-10.895, 17.429, 32.321) (-10.893, 17.434, 32.341) ( 0.02, 0.03, 0.06) -178: angle ( 1.384, -7.884, 4.714) ( 1.387, -7.880, 4.715) ( 0.22, 0.04, 0.03) -178: torsion ( 0.001, -0.006, 0.003) ( 0.001, -0.006, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -2.762, 1.636, -0.616) ( -2.762, 1.636, -0.616) ( 0.00, 0.00, 0.00) +178: 13 (222.439, -937.863, 264.573) (222.468, -937.828, 264.632) ( 0.01, 0.00, 0.02) +178: bond (-46.368, -89.865, 59.959) (-46.335, -89.841, 60.025) ( 0.07, 0.03, 0.11) +178: angle (258.667, -818.948, 227.732) (258.669, -818.936, 227.731) ( 0.00, 0.00, 0.00) +178: torsion ( 9.754, -28.354, -26.126) ( 9.749, -28.354, -26.131) ( 0.06, 0.00, 0.02) +178: vdw ( 0.300, 0.067, 3.587) ( 0.300, 0.067, 3.587) ( 0.00, 0.00, 0.00) +178: electro ( 0.085, -0.764, -0.579) ( 0.085, -0.764, -0.579) ( 0.00, 0.00, 0.00) +178: 14 (-757.574, 461.942, 328.683) (-757.618, 461.994, 328.644) ( 0.01, 0.01, 0.01) +178: bond ( 0.586, -45.719, 2.500) ( 0.597, -45.671, 2.514) ( 0.66, 0.11, 0.57) +178: angle (-779.027, 502.723, 295.552) (-779.044, 502.728, 295.532) ( 0.00, 0.00, 0.01) +178: torsion ( 18.184, 6.220, 25.946) ( 18.147, 6.220, 25.912) ( 0.20, 0.00, 0.13) +178: vdw ( 2.459, -1.220, 3.406) ( 2.459, -1.220, 3.406) ( 0.00, 0.00, 0.00) +178: electro ( 0.223, -0.062, 1.279) ( 0.223, -0.062, 1.279) ( 0.00, 0.00, 0.00) +178: 15 ( 96.111, 521.505, -194.221) ( 96.129, 521.512, -194.178) ( 0.02, 0.00, 0.02) +178: bond ( 1.977, 0.804, 3.060) ( 1.996, 0.807, 3.104) ( 0.92, 0.24, 1.44) +178: angle (106.071, 506.715, -199.983) (106.072, 506.720, -199.984) ( 0.00, 0.00, 0.00) +178: torsion (-10.804, 13.214, 3.508) (-10.804, 13.214, 3.508) ( 0.00, 0.00, 0.00) +178: vdw ( 0.309, 2.550, -1.323) ( 0.309, 2.550, -1.323) ( 0.00, 0.00, 0.00) +178: electro ( -1.443, -1.778, 0.516) ( -1.443, -1.778, 0.516) ( 0.00, 0.00, 0.00) +178: 16 (109.581, 246.406, -35.465) (109.607, 246.412, -35.461) ( 0.02, 0.00, 0.01) +178: bond ( 69.487, -11.705, -1.559) ( 69.514, -11.704, -1.559) ( 0.04, 0.01, 0.02) +178: angle ( 43.423, 262.571, -35.069) ( 43.423, 262.575, -35.066) ( 0.00, 0.00, 0.01) +178: torsion ( 0.063, 0.120, 1.925) ( 0.063, 0.120, 1.925) ( 0.00, 0.00, 0.01) +178: vdw ( -3.393, -4.580, -0.761) ( -3.393, -4.579, -0.761) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-13.893, 14.965, -25.900) (-13.885, 14.974, -25.882) ( 0.06, 0.06, 0.07) -178: bond (-14.232, 14.453, -24.883) (-14.227, 14.458, -24.866) ( 0.04, 0.04, 0.07) -178: angle ( 3.445, 0.795, -1.510) ( 3.448, 0.798, -1.509) ( 0.08, 0.26, 0.10) -178: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -3.106, -0.288, 0.489) ( -3.106, -0.288, 0.489) ( 0.00, 0.00, 0.00) +178: 17 (174.960, 176.025, -89.335) (174.964, 176.039, -89.318) ( 0.00, 0.01, 0.02) +178: bond ( 0.067, 39.118, 41.485) ( 0.067, 39.131, 41.500) ( 0.00, 0.03, 0.04) +178: angle (176.327, 138.802, -131.168) (176.330, 138.803, -131.165) ( 0.00, 0.00, 0.00) +178: torsion ( -0.772, 0.580, -0.545) ( -0.772, 0.580, -0.545) ( 0.01, 0.00, 0.00) +178: vdw ( -0.661, -2.475, 0.894) ( -0.661, -2.474, 0.894) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 6 # gradients -178: ok 7 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-25.630, -28.431, 14.154) (-25.582, -28.381, 14.202) ( 0.19, 0.18, 0.34) -178: bond (-19.895, 7.377, -11.925) (-19.860, 7.414, -11.888) ( 0.17, 0.50, 0.30) -178: angle (-14.896, -48.982, 7.455) (-14.883, -48.968, 7.466) ( 0.08, 0.03, 0.15) -178: torsion ( -5.124, 7.031, 17.238) ( -5.124, 7.031, 17.239) ( 0.00, 0.00, 0.00) -178: vdw ( 14.285, 6.143, 1.385) ( 14.285, 6.143, 1.385) ( 0.00, 0.00, 0.00) +178: 18 (251.139, 191.328, 100.736) (251.143, 191.342, 100.754) ( 0.00, 0.01, 0.02) +178: bond ( 2.181, 42.689, -46.478) ( 2.182, 42.701, -46.463) ( 0.01, 0.03, 0.03) +178: angle (253.610, 151.426, 151.075) (253.614, 151.427, 151.078) ( 0.00, 0.00, 0.00) +178: torsion ( 1.057, -0.932, -0.807) ( 1.057, -0.932, -0.807) ( 0.01, 0.01, 0.00) +178: vdw ( -5.709, -1.855, -3.054) ( -5.709, -1.855, -3.054) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-128.910, 113.784, -158.185) (-128.872, 113.809, -158.176) ( 0.03, 0.02, 0.01) -178: bond (-121.810, -58.450, -11.109) (-121.773, -58.436, -11.104) ( 0.03, 0.02, 0.05) -178: angle (-22.250, 193.608, -95.414) (-22.250, 193.620, -95.412) ( 0.00, 0.01, 0.00) -178: torsion ( 15.151, -21.375, -51.661) ( 15.151, -21.375, -51.660) ( 0.00, 0.00, 0.00) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 19 ( 33.317, 57.884, 90.759) ( 33.324, 57.892, 90.779) ( 0.02, 0.01, 0.02) +178: bond ( 24.015, -31.052, 60.780) ( 24.018, -31.047, 60.800) ( 0.01, 0.02, 0.03) +178: angle ( 17.910, 79.100, 33.317) ( 17.912, 79.103, 33.317) ( 0.01, 0.00, 0.00) +178: torsion ( 2.826, -0.063, -1.148) ( 2.826, -0.063, -1.148) ( 0.01, 0.00, 0.01) +178: vdw (-11.433, 9.899, -2.189) (-11.432, 9.899, -2.189) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( 25.701, -34.004, -11.496) ( 25.706, -33.978, -11.492) ( 0.02, 0.08, 0.04) -178: bond ( -1.395, -30.167, -5.745) ( -1.395, -30.140, -5.745) ( 0.01, 0.09, 0.01) -178: angle (-26.840, 0.424, 4.286) (-26.837, 0.424, 4.289) ( 0.01, 0.01, 0.09) -178: torsion ( 8.044, 1.903, -11.939) ( 8.044, 1.903, -11.939) ( 0.00, 0.00, 0.00) -178: vdw ( 45.892, -6.165, 1.903) ( 45.893, -6.165, 1.903) ( 0.00, 0.00, 0.01) +178: 20 (112.100, 65.862, 54.803) (112.104, 65.873, 54.824) ( 0.00, 0.02, 0.04) +178: bond ( 1.245, 49.479, 76.160) ( 1.245, 49.487, 76.180) ( 0.03, 0.02, 0.03) +178: angle (100.726, 19.307, -14.190) (100.729, 19.309, -14.189) ( 0.00, 0.01, 0.01) +178: torsion ( 1.154, 1.529, -1.012) ( 1.154, 1.529, -1.012) ( 0.00, 0.01, 0.00) +178: vdw ( 8.974, -4.452, -6.155) ( 8.975, -4.452, -6.155) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 ( 29.422, 24.486, 0.356) ( 29.443, 24.493, 0.363) ( 0.07, 0.03, 0.25) -178: bond ( 29.102, 11.932, -12.746) ( 29.123, 11.935, -12.742) ( 0.07, 0.03, 0.03) -178: angle ( 0.008, 2.865, 2.705) ( 0.009, 2.868, 2.708) ( 0.00, 0.12, 0.12) -178: torsion ( 0.559, 9.747, 10.407) ( 0.559, 9.747, 10.407) ( 0.00, 0.00, 0.00) -178: vdw ( -0.248, -0.058, -0.010) ( -0.248, -0.058, -0.010) ( 0.00, 0.00, 0.00) +178: 21 (-71.223, -54.362, -54.764) (-71.217, -54.338, -54.760) ( 0.01, 0.04, 0.01) +178: bond (-26.461, -65.057, 11.205) (-26.457, -65.034, 11.206) ( 0.02, 0.04, 0.01) +178: angle (-46.537, 7.124, -68.522) (-46.535, 7.124, -68.519) ( 0.01, 0.01, 0.00) +178: torsion ( -0.326, 0.906, 4.487) ( -0.326, 0.906, 4.487) ( 0.00, 0.00, 0.00) +178: vdw ( 2.100, 2.666, -1.934) ( 2.101, 2.666, -1.934) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-14.201, -18.014, 39.388) (-14.197, -18.010, 39.416) ( 0.02, 0.02, 0.07) -178: bond ( -0.398, 5.832, 34.590) ( -0.398, 5.833, 34.617) ( 0.01, 0.01, 0.08) -178: angle ( -6.363, -12.617, 2.052) ( -6.359, -12.613, 2.052) ( 0.05, 0.03, 0.01) -178: torsion ( -8.696, -11.525, 1.842) ( -8.696, -11.525, 1.842) ( 0.00, 0.00, 0.00) -178: vdw ( 1.256, 0.295, 0.904) ( 1.256, 0.295, 0.904) ( 0.00, 0.00, 0.00) +178: 22 (-68.853, -136.453, -261.776) (-68.828, -136.448, -261.770) ( 0.04, 0.00, 0.00) +178: bond ( 54.419, -15.692, -19.606) ( 54.442, -15.690, -19.603) ( 0.04, 0.01, 0.02) +178: angle (-123.941, -124.844, -244.293) (-123.939, -124.841, -244.290) ( 0.00, 0.00, 0.00) +178: torsion ( 0.075, 0.834, -0.459) ( 0.075, 0.834, -0.459) ( 0.00, 0.01, 0.00) +178: vdw ( 0.594, 3.249, 2.581) ( 0.594, 3.249, 2.582) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (189.902, -122.303, 155.949) (189.974, -122.252, 155.970) ( 0.04, 0.04, 0.01) -178: bond (103.167, 13.570, 25.866) (103.234, 13.611, 25.884) ( 0.06, 0.30, 0.07) -178: angle (105.259, -154.157, 97.805) (105.264, -154.146, 97.807) ( 0.00, 0.01, 0.00) -178: torsion (-10.098, 14.460, 34.616) (-10.098, 14.460, 34.618) ( 0.00, 0.00, 0.00) -178: vdw ( -8.426, 3.824, -2.338) ( -8.426, 3.824, -2.338) ( 0.00, 0.00, 0.00) +178: 23 ( 75.683, -117.846, -173.470) ( 75.689, -117.836, -173.450) ( 0.01, 0.01, 0.01) +178: bond (-20.746, 33.175, -62.178) (-20.744, 33.181, -62.158) ( 0.01, 0.02, 0.03) +178: angle ( 97.257, -154.243, -114.792) ( 97.260, -154.239, -114.792) ( 0.00, 0.00, 0.00) +178: torsion ( -0.481, -0.245, 0.030) ( -0.481, -0.245, 0.030) ( 0.01, 0.00, 0.00) +178: vdw ( -0.346, 3.467, 3.470) ( -0.346, 3.467, 3.470) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 ( 28.297, 20.835, 1.996) ( 28.342, 20.848, 2.008) ( 0.16, 0.06, 0.60) -178: bond ( 12.873, -5.976, 6.570) ( 12.917, -5.967, 6.582) ( 0.34, 0.16, 0.18) -178: angle ( 15.468, 26.087, -6.706) ( 15.469, 26.090, -6.706) ( 0.01, 0.01, 0.00) -178: torsion ( -0.587, 0.850, 1.922) ( -0.587, 0.850, 1.922) ( 0.00, 0.01, 0.02) -178: vdw ( 0.543, -0.126, 0.210) ( 0.543, -0.126, 0.210) ( 0.00, 0.00, 0.00) +178: 24 (105.149, -66.430, -206.326) (105.157, -66.407, -206.322) ( 0.01, 0.03, 0.00) +178: bond (-19.670, -43.647, -7.176) (-19.665, -43.624, -7.175) ( 0.02, 0.05, 0.01) +178: angle (126.570, -23.893, -201.648) (126.573, -23.893, -201.644) ( 0.00, 0.00, 0.00) +178: torsion ( 0.145, -0.078, 0.078) ( 0.145, -0.078, 0.078) ( 0.00, 0.00, 0.00) +178: vdw ( -1.896, 1.189, 2.419) ( -1.896, 1.189, 2.419) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-104.818, 43.447, -42.297) (-104.813, 43.471, -42.291) ( 0.00, 0.06, 0.01) -178: bond ( -1.848, 55.726, -25.609) ( -1.848, 55.750, -25.603) ( 0.02, 0.04, 0.02) -178: angle (-50.415, -7.276, -12.204) (-50.413, -7.275, -12.204) ( 0.00, 0.00, 0.00) -178: torsion ( 0.751, -1.091, -2.429) ( 0.751, -1.091, -2.429) ( 0.00, 0.01, 0.01) -178: vdw (-53.305, -3.913, -2.055) (-53.304, -3.913, -2.055) ( 0.00, 0.00, 0.01) +178: 25 (-44.220, 12.148, -7.731) (-44.210, 12.167, -7.724) ( 0.02, 0.16, 0.08) +178: bond ( -3.943, -6.899, 3.822) ( -3.937, -6.881, 3.827) ( 0.15, 0.26, 0.14) +178: angle (-38.340, 11.268, -19.179) (-38.337, 11.269, -19.179) ( 0.01, 0.01, 0.00) +178: torsion ( -2.978, 6.930, 9.397) ( -2.978, 6.930, 9.397) ( 0.00, 0.00, 0.00) +178: vdw ( 1.663, 0.445, -1.262) ( 1.663, 0.445, -1.262) ( 0.01, 0.00, 0.00) +178: electro ( -0.622, 0.404, -0.508) ( -0.622, 0.404, -0.508) ( 0.00, 0.00, 0.00) +178: 26 ( 18.457, -48.202, 0.427) ( 18.480, -48.196, 0.433) ( 0.12, 0.01, 0.25) +178: bond ( 3.862, 0.983, 1.869) ( 3.884, 0.985, 1.875) ( 0.58, 0.14, 0.28) +178: angle ( -7.815, -37.552, 35.916) ( -7.815, -37.548, 35.917) ( 0.00, 0.01, 0.00) +178: torsion ( 20.997, -8.192, -39.206) ( 20.997, -8.192, -39.206) ( 0.00, 0.00, 0.00) +178: vdw ( 0.854, -2.630, 1.421) ( 0.854, -2.630, 1.421) ( 0.00, 0.00, 0.00) +178: electro ( 0.559, -0.810, 0.426) ( 0.559, -0.810, 0.426) ( 0.00, 0.00, 0.00) +178: 27 (-29.738, 40.590, 5.549) (-29.733, 40.591, 5.577) ( 0.02, 0.00, 0.50) +178: bond ( -1.957, 0.297, -8.240) ( -1.955, 0.297, -8.213) ( 0.08, 0.00, 0.33) +178: angle (-21.621, 52.996, 7.064) (-21.618, 52.998, 7.064) ( 0.01, 0.00, 0.00) +178: torsion (-11.269, -11.104, 2.280) (-11.269, -11.104, 2.281) ( 0.00, 0.00, 0.00) +178: vdw ( 3.798, -0.733, 3.981) ( 3.798, -0.733, 3.981) ( 0.00, 0.00, 0.00) +178: electro ( 1.311, -0.867, 0.464) ( 1.311, -0.867, 0.464) ( 0.00, 0.00, 0.00) +178: 28 (-136.891, 245.087, -127.495) (-136.870, 245.092, -127.486) ( 0.02, 0.00, 0.01) +178: bond ( -4.603, -0.834, 3.102) ( -4.584, -0.834, 3.111) ( 0.42, 0.05, 0.29) +178: angle (-130.627, 233.442, -129.868) (-130.626, 233.446, -129.868) ( 0.00, 0.00, 0.00) +178: torsion ( -3.357, 13.709, -1.271) ( -3.357, 13.709, -1.271) ( 0.00, 0.00, 0.01) +178: vdw ( 2.285, -1.520, 1.199) ( 2.285, -1.520, 1.199) ( 0.01, 0.01, 0.01) +178: electro ( -0.589, 0.290, -0.657) ( -0.589, 0.290, -0.657) ( 0.00, 0.00, 0.00) +178: 29 ( 62.680, 48.907, 79.728) ( 62.701, 48.917, 79.731) ( 0.03, 0.02, 0.00) +178: bond ( 82.859, 48.522, 11.969) ( 82.880, 48.529, 11.970) ( 0.02, 0.02, 0.01) +178: angle (-15.838, 8.500, 75.187) (-15.837, 8.502, 75.190) ( 0.01, 0.03, 0.00) +178: torsion ( 1.056, -1.007, -3.232) ( 1.056, -1.007, -3.232) ( 0.00, 0.01, 0.00) +178: vdw ( -5.397, -7.108, -4.197) ( -5.397, -7.108, -4.197) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 8 # gradients -178: ok 9 # energy +178: 30 (-75.889, 12.904, 204.837) (-75.885, 12.931, 204.841) ( 0.01, 0.21, 0.00) +178: bond ( -7.796, 60.835, 11.399) ( -7.795, 60.862, 11.401) ( 0.01, 0.04, 0.01) +178: angle (-73.100, -46.077, 195.991) (-73.097, -46.076, 195.995) ( 0.00, 0.00, 0.00) +178: torsion ( 2.398, 0.066, 1.288) ( 2.398, 0.066, 1.288) ( 0.01, 0.00, 0.00) +178: vdw ( 2.608, -1.920, -3.842) ( 2.609, -1.920, -3.842) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 31 (-117.716, 90.678, 152.303) (-117.707, 90.684, 152.325) ( 0.01, 0.01, 0.01) +178: bond ( 27.141, -14.457, 53.610) ( 27.147, -14.455, 53.631) ( 0.02, 0.01, 0.04) +178: angle (-146.486, 105.766, 102.653) (-146.482, 105.769, 102.653) ( 0.00, 0.00, 0.00) +178: torsion ( -0.366, -0.637, 0.013) ( -0.366, -0.637, 0.013) ( 0.00, 0.01, 0.00) +178: vdw ( 1.994, 0.006, -3.973) ( 1.994, 0.006, -3.973) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 32 (-50.224, 82.100, 196.063) (-50.199, 82.107, 196.068) ( 0.05, 0.01, 0.00) +178: bond (-55.346, -19.687, 12.099) (-55.323, -19.684, 12.101) ( 0.04, 0.02, 0.01) +178: angle ( 4.679, 101.096, 185.844) ( 4.679, 101.100, 185.848) ( 0.01, 0.00, 0.00) +178: torsion ( -0.331, 0.679, -0.408) ( -0.331, 0.679, -0.408) ( 0.00, 0.01, 0.00) +178: vdw ( 0.775, 0.012, -1.473) ( 0.775, 0.012, -1.473) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 33 (408.847, -165.313, -419.480) (408.832, -165.278, -419.494) ( 0.00, 0.02, 0.00) +178: bond ( 49.599, 130.501, -58.048) ( 49.604, 130.533, -58.041) ( 0.01, 0.02, 0.01) +178: angle (371.322, -295.799, -347.892) (371.314, -295.795, -347.900) ( 0.00, 0.00, 0.00) +178: torsion (-12.248, -0.841, -12.358) (-12.260, -0.841, -12.370) ( 0.10, 0.00, 0.10) +178: vdw ( -1.245, -1.183, -0.414) ( -1.245, -1.183, -0.414) ( 0.00, 0.00, 0.00) +178: electro ( 1.420, 2.008, -0.769) ( 1.420, 2.008, -0.769) ( 0.00, 0.00, 0.00) +178: ok 30 # gradients +178: ok 31 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- -178: 1 (105.440, -149.985, 260.331) (105.486, -149.942, 260.360) ( 0.04, 0.03, 0.01) -178: bond (105.838, -149.765, 260.004) (105.879, -149.728, 260.027) ( 0.04, 0.02, 0.01) -178: angle ( -0.389, -0.217, 0.334) ( -0.384, -0.211, 0.340) ( 0.21, 0.12, 0.21) -178: torsion ( -0.009, -0.003, -0.007) ( -0.009, -0.003, -0.007) ( 0.00, 0.00, 0.00) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 1 ( 46.073, -53.603, 1.779) ( 46.121, -53.554, 1.827) ( 0.11, 0.09, 2.70) +178: bond ( 56.033, 2.173, 18.600) ( 56.070, 2.210, 18.636) ( 0.06, 1.67, 0.20) +178: angle ( -7.353, -49.796, -8.847) ( -7.340, -49.783, -8.836) ( 0.17, 0.03, 0.13) +178: torsion ( 0.938, 1.611, -3.622) ( 0.938, 1.611, -3.621) ( 0.00, 0.00, 0.01) +178: vdw ( -3.546, -7.591, -4.351) ( -3.546, -7.591, -4.351) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-90.439, 1.612, -3.158) (-90.384, 1.663, -3.108) ( 0.06, 3.15, 1.59) -178: bond (-96.521, -0.000, 0.010) (-96.477, 0.040, 0.049) ( 0.05, 0.00, 0.04) -178: angle ( 0.198, -0.177, -0.044) ( 0.210, -0.166, -0.033) ( 0.22, 0.20, 0.05) -178: torsion ( -0.000, 0.004, -0.001) ( 0.000, 0.004, -0.002) ( 0.00, 0.00, 0.00) -178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) +178: 2 (141.043, 179.752, 117.469) (141.110, 179.826, 117.486) ( 0.05, 0.04, 0.01) +178: bond ( 77.454, 158.423, 80.136) ( 77.508, 158.488, 80.147) ( 0.07, 0.04, 0.01) +178: angle ( 65.044, 21.210, 39.213) ( 65.057, 21.218, 39.216) ( 0.02, 0.04, 0.01) +178: torsion ( 0.130, 0.532, -2.605) ( 0.131, 0.533, -2.601) ( 0.00, 0.02, 0.13) +178: vdw ( -1.646, -0.358, 0.422) ( -1.646, -0.358, 0.422) ( 0.01, 0.00, 0.00) +178: electro ( 0.060, -0.055, 0.302) ( 0.060, -0.055, 0.302) ( 0.00, 0.00, 0.00) +178: 3 ( -8.226, -36.206, -9.656) ( -8.220, -36.181, -9.652) ( 0.07, 0.07, 0.04) +178: bond (-11.345, -33.468, 2.727) (-11.342, -33.443, 2.727) ( 0.02, 0.07, 0.00) +178: angle ( 5.420, -2.848, -12.376) ( 5.423, -2.848, -12.372) ( 0.06, 0.01, 0.03) +178: torsion ( 0.012, -0.008, -0.042) ( 0.012, -0.008, -0.042) ( 0.00, 0.00, 0.00) +178: vdw ( -2.313, 0.117, 0.035) ( -2.313, 0.117, 0.035) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( 17.766, 85.074, -3.307) ( 17.818, 85.129, -3.256) ( 0.29, 0.06, 1.52) -178: bond ( 31.918, 90.924, -0.196) ( 31.958, 90.967, -0.157) ( 0.13, 0.05, 0.78) -178: angle ( -0.248, -0.340, -0.003) ( -0.237, -0.328, 0.008) ( 0.28, 0.38, 0.00) -178: torsion ( 0.004, -0.001, 0.009) ( 0.004, -0.001, 0.009) ( 0.00, 0.00, 0.00) -178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) +178: 4 (-33.035, 14.265, 14.129) (-33.023, 14.277, 14.141) ( 0.04, 0.08, 0.09) +178: bond (-20.220, 20.248, 21.069) (-20.211, 20.257, 21.079) ( 0.04, 0.04, 0.05) +178: angle ( 14.957, 14.055, 0.831) ( 14.959, 14.057, 0.834) ( 0.01, 0.02, 0.20) +179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) +179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) +179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) +179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) +179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) +179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) +179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) +179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) +179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) +179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) +179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) +179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) +178: torsion ( -0.004, -0.021, 0.016) ( -0.004, -0.021, 0.016) ( 0.00, 0.00, 0.00) +178: vdw (-27.768, -20.017, -7.788) (-27.767, -20.016, -7.788) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 ( 17.700, -39.682, -75.828) ( 17.751, -39.631, -75.775) ( 0.29, 0.13, 0.07) -178: bond ( 32.121, -45.510, -79.026) ( 32.161, -45.470, -78.984) ( 0.12, 0.09, 0.05) -178: angle ( -0.358, 0.352, -0.032) ( -0.347, 0.363, -0.021) ( 0.40, 0.38, 0.03) -178: torsion ( -0.001, 0.004, -0.002) ( -0.001, 0.004, -0.002) ( 0.00, 0.00, 0.00) -178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) +178: 5 ( -9.060, 9.846, -36.923) ( -9.057, 9.853, -36.898) ( 0.04, 0.06, 0.07) +178: bond ( -3.550, 11.947, -36.602) ( -3.550, 11.950, -36.577) ( 0.00, 0.02, 0.07) +178: angle ( -5.400, -2.196, -0.193) ( -5.397, -2.193, -0.193) ( 0.06, 0.17, 0.01) +178: torsion ( -0.006, 0.045, 0.015) ( -0.006, 0.045, 0.015) ( 0.00, 0.00, 0.00) +178: vdw ( -0.104, 0.051, -0.143) ( -0.104, 0.051, -0.143) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.116) ( 0.02, 0.01, 0.05) -178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) -178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) -178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) +178: 6 (-51.563, 32.405, 2.018) (-51.534, 32.444, 2.022) ( 0.06, 0.12, 0.19) +178: bond (-36.513, 43.141, 9.825) (-36.486, 43.178, 9.827) ( 0.07, 0.09, 0.02) +178: angle ( -8.815, -6.178, -5.581) ( -8.812, -6.177, -5.580) ( 0.03, 0.02, 0.01) +178: torsion ( 1.264, 1.990, -4.052) ( 1.264, 1.990, -4.051) ( 0.00, 0.01, 0.02) +178: vdw ( -7.339, -7.843, 1.278) ( -7.339, -7.842, 1.278) ( 0.01, 0.00, 0.00) +178: electro ( -0.160, 1.295, 0.548) ( -0.160, 1.295, 0.548) ( 0.00, 0.00, 0.00) +178: 7 ( 18.571, -115.444, 31.887) ( 18.626, -115.390, 31.906) ( 0.30, 0.05, 0.06) +178: bond (103.923, -105.456, 11.336) (103.966, -105.413, 11.349) ( 0.04, 0.04, 0.11) +178: angle (-80.727, 4.516, -18.236) (-80.715, 4.528, -18.234) ( 0.01, 0.25, 0.01) +178: torsion ( -7.906, -15.760, 38.484) ( -7.906, -15.760, 38.488) ( 0.00, 0.00, 0.01) +178: vdw ( 3.828, 0.979, 1.088) ( 3.829, 0.979, 1.088) ( 0.00, 0.00, 0.00) +178: electro ( -0.547, 0.276, -0.785) ( -0.547, 0.276, -0.785) ( 0.00, 0.00, 0.00) +178: 8 ( 98.492, -8.381, -8.747) ( 98.510, -8.365, -8.743) ( 0.02, 0.18, 0.04) +178: bond ( 57.396, -52.111, -14.395) ( 57.412, -52.098, -14.394) ( 0.03, 0.02, 0.01) +178: angle ( 15.918, 14.631, 10.536) ( 15.920, 14.633, 10.537) ( 0.01, 0.01, 0.01) +178: torsion ( 1.353, 5.680, -15.166) ( 1.353, 5.681, -15.165) ( 0.00, 0.00, 0.01) +178: vdw ( 23.274, 24.518, 10.059) ( 23.275, 24.518, 10.059) ( 0.00, 0.00, 0.00) +178: electro ( 0.550, -1.099, 0.220) ( 0.550, -1.099, 0.220) ( 0.00, 0.00, 0.00) +178: 9 (-196.889, -140.673, 168.386) (-196.834, -140.622, 168.422) ( 0.03, 0.04, 0.02) +178: bond (-117.027, -220.319, 72.628) (-116.983, -220.279, 72.656) ( 0.04, 0.02, 0.04) +178: angle (-63.685, 98.264, 121.297) (-63.675, 98.275, 121.304) ( 0.02, 0.01, 0.01) +178: torsion (-17.120, -19.452, -26.178) (-17.120, -19.452, -26.178) ( 0.00, 0.00, 0.00) +178: vdw ( 0.943, 0.833, 0.640) ( 0.943, 0.833, 0.640) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-74.306, -104.570, 181.478) (-74.299, -104.561, 181.498) ( 0.01, 0.01, 0.01) -178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) -178: torsion ( -0.000, 0.002, 0.001) ( 0.000, 0.002, 0.001) ( 0.00, 0.00, 0.00) -178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) +178: 10 (232.993, -84.406, 3.415) (233.034, -84.370, 3.466) ( 0.02, 0.04, 1.50) +178: bond ( 65.211, 0.399, 148.702) ( 65.240, 0.426, 148.746) ( 0.04, 1.07, 0.03) +178: angle (177.340, -80.008, -125.110) (177.352, -79.999, -125.103) ( 0.01, 0.01, 0.01) +178: torsion (-11.166, -6.616, -21.328) (-11.166, -6.616, -21.328) ( 0.00, 0.00, 0.00) +178: vdw ( 1.608, 1.819, 1.151) ( 1.608, 1.819, 1.151) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-43.647, -109.104, -189.246) (-43.639, -109.094, -189.226) ( 0.02, 0.01, 0.01) -178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) -178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) -178: torsion ( -0.000, -0.003, 0.002) ( 0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) -178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) +178: 11 (-254.765, 436.986, -67.608) (-254.707, 437.012, -67.559) ( 0.02, 0.01, 0.07) +178: bond (-120.639, 134.169, 15.514) (-120.591, 134.184, 15.547) ( 0.04, 0.01, 0.21) +178: angle (-167.688, 157.180, -45.457) (-167.679, 157.192, -45.442) ( 0.01, 0.01, 0.03) +178: torsion ( 33.886, 145.372, -37.446) ( 33.886, 145.371, -37.446) ( 0.00, 0.00, 0.00) +178: vdw ( -0.324, 0.265, -0.218) ( -0.324, 0.265, -0.218) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.12) -178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) -178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) -178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) +178: 12 (-22.088, -22.217, -29.969) (-22.084, -22.208, -29.948) ( 0.02, 0.04, 0.07) +178: bond ( -6.016, -21.410, -36.088) ( -6.016, -21.403, -36.068) ( 0.01, 0.03, 0.06) +178: angle (-30.444, -0.957, 5.643) (-30.441, -0.955, 5.644) ( 0.01, 0.19, 0.01) +178: torsion ( 4.110, -6.214, 3.002) ( 4.110, -6.214, 3.002) ( 0.00, 0.00, 0.00) +178: vdw ( 10.262, 6.364, -2.526) ( 10.262, 6.364, -2.526) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) -178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) -178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) +178: 13 ( 8.293, -133.079, 62.973) ( 8.310, -133.062, 62.979) ( 0.21, 0.01, 0.01) +178: bond ( 30.933, -138.777, 61.028) ( 30.949, -138.763, 61.031) ( 0.05, 0.01, 0.01) +178: angle (-18.060, -2.085, -16.096) (-18.059, -2.083, -16.093) ( 0.01, 0.13, 0.02) +178: torsion ( -2.188, 6.410, 20.016) ( -2.188, 6.410, 20.016) ( 0.00, 0.00, 0.00) +178: vdw ( -2.392, 1.374, -1.975) ( -2.392, 1.374, -1.975) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (-82.262, 92.018, -179.835) (-82.254, 92.027, -179.815) ( 0.01, 0.01, 0.01) -178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) -178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) -178: torsion ( 0.003, -0.001, -0.002) ( 0.003, -0.001, -0.002) ( 0.00, 0.00, 0.00) -178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) +178: 14 (148.340, -196.719, -384.370) (148.378, -196.698, -384.273) ( 0.03, 0.01, 0.03) +178: bond ( 78.126, 114.902, -393.965) ( 78.154, 114.917, -393.878) ( 0.04, 0.01, 0.02) +178: angle ( 98.473, -242.933, -3.874) ( 98.482, -242.926, -3.865) ( 0.01, 0.00, 0.23) +178: torsion (-17.678, -65.927, 16.403) (-17.677, -65.926, 16.404) ( 0.00, 0.00, 0.00) +178: vdw (-11.821, -1.517, -2.824) (-11.820, -1.517, -2.824) ( 0.00, 0.00, 0.00) +178: electro ( 1.239, -1.245, -0.111) ( 1.239, -1.245, -0.111) ( 0.00, 0.00, 0.00) +178: 15 ( 55.040, 12.071, 3.767) ( 55.044, 12.097, 3.772) ( 0.01, 0.21, 0.11) +178: bond ( 0.427, 11.115, 3.347) ( 0.427, 11.140, 3.349) ( 0.00, 0.23, 0.07) +178: angle ( 47.344, -0.958, -2.857) ( 47.348, -0.958, -2.855) ( 0.01, 0.02, 0.07) +178: torsion ( 3.463, -0.198, 0.216) ( 3.463, -0.198, 0.216) ( 0.00, 0.00, 0.00) +178: vdw ( 3.806, 2.112, 3.061) ( 3.806, 2.112, 3.061) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (221.224, 6.299, 3.345) (221.252, 6.304, 3.350) ( 0.01, 0.08, 0.13) -178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) -178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) -178: torsion ( -0.000, 0.003, -0.002) ( -0.000, 0.003, -0.002) ( 0.00, 0.00, 0.00) -178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) +178: 16 (-38.258, 87.065, 123.842) (-38.253, 87.068, 123.903) ( 0.01, 0.00, 0.05) +178: bond (-23.671, -14.717, 113.273) (-23.669, -14.716, 113.334) ( 0.01, 0.00, 0.05) +178: angle (-29.611, 71.263, 3.070) (-29.608, 71.265, 3.070) ( 0.01, 0.00, 0.00) +178: torsion ( 19.803, 30.719, 8.124) ( 19.803, 30.720, 8.125) ( 0.00, 0.00, 0.00) +178: vdw ( -4.022, -0.700, -0.473) ( -4.022, -0.700, -0.473) ( 0.00, 0.00, 0.00) +178: electro ( -0.757, 0.500, -0.153) ( -0.757, 0.500, -0.153) ( 0.00, 0.00, 0.00) +178: 17 (-124.922, 160.182, -83.462) (-124.880, 160.221, -83.420) ( 0.03, 0.02, 0.05) +178: bond (-131.449, 83.564, -63.177) (-131.416, 83.592, -63.143) ( 0.03, 0.03, 0.05) +178: angle ( 8.025, 70.698, -17.007) ( 8.034, 70.708, -16.998) ( 0.11, 0.01, 0.05) +178: torsion ( -0.745, 6.167, -3.535) ( -0.745, 6.167, -3.535) ( 0.03, 0.01, 0.01) +178: vdw ( -0.753, -0.247, 0.257) ( -0.753, -0.247, 0.257) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-82.670, 109.687, -169.760) (-82.663, 109.697, -169.740) ( 0.01, 0.01, 0.01) -178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) -178: torsion ( -0.004, -0.003, 0.000) ( -0.004, -0.002, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) +178: 18 (-94.970, -271.612, 65.923) (-94.923, -271.564, 65.973) ( 0.05, 0.02, 0.08) +178: bond ( -5.806, -112.325, 7.274) ( -5.770, -112.289, 7.312) ( 0.63, 0.03, 0.52) +178: angle (-83.027, -71.036, 27.950) (-83.017, -71.025, 27.962) ( 0.01, 0.02, 0.04) +178: torsion ( -3.416, -86.985, 30.001) ( -3.416, -86.985, 30.001) ( 0.01, 0.00, 0.00) +178: vdw ( -2.720, -1.265, 0.697) ( -2.720, -1.265, 0.697) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-82.957, -203.268, 2.436) (-82.949, -203.243, 2.441) ( 0.01, 0.01, 0.17) -178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) -178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) -178: torsion ( 0.006, -0.002, 0.004) ( 0.006, -0.002, 0.004) ( 0.00, 0.00, 0.00) -178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) +178: 19 ( 47.998, -93.172, -63.432) ( 48.047, -93.123, -63.383) ( 0.10, 0.05, 0.08) +178: bond ( 3.510, 0.952, -4.414) ( 3.546, 0.988, -4.377) ( 1.03, 3.45, 0.83) +178: angle ( 50.607, -90.344, -54.175) ( 50.619, -90.331, -54.163) ( 0.02, 0.01, 0.02) +178: torsion ( -4.961, -2.567, -0.636) ( -4.961, -2.567, -0.636) ( 0.01, 0.01, 0.02) +178: vdw ( -1.158, -1.212, -4.207) ( -1.158, -1.212, -4.207) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 10 # gradients -178: ok 11 # energy +178: 20 (104.993, 46.842, 70.465) (105.043, 46.890, 70.514) ( 0.05, 0.10, 0.07) +178: bond ( 17.708, 15.746, 11.019) ( 17.745, 15.782, 11.055) ( 0.21, 0.23, 0.33) +178: angle ( 78.058, 33.218, 62.190) ( 78.070, 33.230, 62.202) ( 0.02, 0.04, 0.02) +178: torsion ( 6.126, -5.883, -3.243) ( 6.126, -5.883, -3.243) ( 0.00, 0.01, 0.01) +178: vdw ( 3.102, 3.761, 0.500) ( 3.102, 3.761, 0.500) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 21 (146.255, 149.536, 151.376) (146.280, 149.618, 151.417) ( 0.02, 0.05, 0.03) +178: bond ( 40.147, 106.784, 65.656) ( 40.166, 106.856, 65.689) ( 0.05, 0.07, 0.05) +178: angle ( 96.179, 38.674, 82.359) ( 96.185, 38.684, 82.366) ( 0.01, 0.03, 0.01) +178: torsion ( 15.474, 5.590, -2.941) ( 15.475, 5.590, -2.940) ( 0.01, 0.00, 0.02) +178: vdw ( -4.952, -1.638, 6.182) ( -4.952, -1.638, 6.183) ( 0.00, 0.00, 0.00) +178: electro ( -0.594, 0.125, 0.119) ( -0.594, 0.125, 0.119) ( 0.00, 0.00, 0.00) +178: 22 ( 14.363, 24.556, -5.998) ( 14.367, 24.566, -5.977) ( 0.03, 0.04, 0.35) +178: bond ( -0.141, 0.953, 1.628) ( -0.140, 0.960, 1.649) ( 0.00, 0.67, 1.27) +178: angle ( 20.638, 18.771, -9.175) ( 20.641, 18.773, -9.175) ( 0.01, 0.01, 0.01) +178: torsion ( -8.277, 7.711, -5.195) ( -8.277, 7.711, -5.195) ( 0.00, 0.00, 0.00) +178: vdw ( 2.141, -2.878, 6.744) ( 2.142, -2.878, 6.745) ( 0.04, 0.01, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 (-57.516, -332.950, -98.332) (-57.497, -332.903, -98.310) ( 0.03, 0.01, 0.02) +178: bond (-19.487, -259.679, -59.892) (-19.470, -259.639, -59.873) ( 0.08, 0.02, 0.03) +178: angle (-31.577, -68.046, -46.314) (-31.575, -68.039, -46.312) ( 0.00, 0.01, 0.00) +178: torsion ( -9.292, -1.338, 8.076) ( -9.291, -1.338, 8.077) ( 0.01, 0.00, 0.01) +178: vdw ( 2.462, -4.002, -0.004) ( 2.462, -4.001, -0.004) ( 0.00, 0.00, 0.00) +178: electro ( 0.378, 0.115, -0.199) ( 0.378, 0.115, -0.199) ( 0.00, 0.00, 0.00) +178: 24 ( -1.382, -37.977, 2.868) ( -1.368, -37.964, 2.876) ( 0.97, 0.04, 0.30) +178: bond ( 15.002, -14.886, 10.387) ( 15.013, -14.875, 10.392) ( 0.07, 0.07, 0.05) +178: angle (-18.866, -26.610, -10.838) (-18.864, -26.608, -10.835) ( 0.01, 0.01, 0.03) +178: torsion ( -0.221, 0.010, 0.333) ( -0.221, 0.010, 0.333) ( 0.00, 0.00, 0.00) +178: vdw ( 2.704, 3.510, 2.986) ( 2.704, 3.510, 2.986) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 (-11.589, 7.655, -36.391) (-11.578, 7.666, -36.377) ( 0.09, 0.15, 0.04) +178: bond ( 10.819, 11.402, -12.976) ( 10.827, 11.411, -12.965) ( 0.07, 0.08, 0.09) +178: angle (-25.163, -7.263, -27.403) (-25.160, -7.260, -27.400) ( 0.01, 0.04, 0.01) +178: torsion ( 0.025, -0.031, -0.006) ( 0.025, -0.031, -0.006) ( 0.00, 0.00, 0.00) +178: vdw ( 2.729, 3.546, 3.994) ( 2.729, 3.546, 3.994) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 (-35.365, 12.544, 1.991) (-35.358, 12.557, 2.007) ( 0.02, 0.10, 0.80) +178: bond ( -7.469, 12.487, 14.722) ( -7.466, 12.497, 14.736) ( 0.05, 0.08, 0.10) +178: angle (-36.168, -7.559, -11.915) (-36.165, -7.556, -11.913) ( 0.01, 0.03, 0.02) +178: torsion ( -0.050, 0.462, -0.417) ( -0.049, 0.462, -0.417) ( 0.00, 0.00, 0.00) +178: vdw ( 8.322, 7.154, -0.399) ( 8.322, 7.154, -0.399) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 ( 4.763, -9.346, 37.404) ( 4.777, -9.332, 37.411) ( 0.31, 0.15, 0.02) +178: bond ( 14.702, -14.220, 7.906) ( 14.714, -14.208, 7.909) ( 0.08, 0.08, 0.04) +178: angle (-10.743, 9.005, 36.160) (-10.741, 9.007, 36.163) ( 0.02, 0.02, 0.01) +178: torsion ( -1.890, -1.759, 0.357) ( -1.890, -1.759, 0.357) ( 0.00, 0.00, 0.00) +178: vdw ( 2.694, -2.372, -7.018) ( 2.694, -2.372, -7.018) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 28 (-42.977, 6.178, 6.639) (-42.962, 6.188, 6.648) ( 0.04, 0.17, 0.14) +178: bond (-16.447, -12.459, -11.230) (-16.434, -12.451, -11.224) ( 0.08, 0.06, 0.06) +178: angle (-29.289, 19.160, 21.622) (-29.287, 19.162, 21.625) ( 0.01, 0.01, 0.01) +178: torsion ( -0.328, 1.908, -1.636) ( -0.328, 1.908, -1.636) ( 0.00, 0.00, 0.00) +178: vdw ( 3.087, -2.431, -2.117) ( 3.087, -2.431, -2.117) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 29 ( -7.405, 39.134, -1.182) ( -7.395, 39.145, -1.167) ( 0.13, 0.03, 1.25) +178: bond ( 8.732, 10.230, -12.436) ( 8.739, 10.238, -12.423) ( 0.07, 0.08, 0.10) +178: angle (-18.082, 33.209, 14.652) (-18.079, 33.212, 14.654) ( 0.02, 0.01, 0.01) +178: torsion ( 1.576, -0.176, 0.963) ( 1.576, -0.176, 0.963) ( 0.01, 0.00, 0.00) +178: vdw ( 0.370, -4.129, -4.362) ( 0.370, -4.129, -4.361) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 30 ( -0.063, 275.793, 24.986) ( -0.057, 275.833, 24.991) ( 0.04, 0.01, 0.02) +178: bond (-61.451, 258.293, -33.425) (-61.448, 258.332, -33.423) ( 0.01, 0.02, 0.01) +178: angle ( 35.883, 14.142, 43.329) ( 35.884, 14.142, 43.330) ( 0.00, 0.00, 0.00) +178: torsion ( 8.079, 1.013, -7.023) ( 8.080, 1.013, -7.022) ( 0.01, 0.00, 0.01) +178: vdw ( 20.022, 2.547, 24.873) ( 20.022, 2.547, 24.873) ( 0.00, 0.00, 0.00) +178: electro ( -2.595, -0.201, -2.767) ( -2.595, -0.201, -2.767) ( 0.00, 0.00, 0.00) +178: 31 (-77.921, 40.028, -66.070) (-77.916, 40.077, -66.053) ( 0.01, 0.12, 0.03) +178: bond ( 0.512, 2.123, 1.160) ( 0.515, 2.172, 1.174) ( 0.14, 2.27, 1.22) +178: angle (-49.362, 40.654, -53.541) (-49.360, 40.655, -53.539) ( 0.00, 0.00, 0.00) +178: torsion (-10.996, -2.287, 9.050) (-10.996, -2.287, 9.050) ( 0.00, 0.00, 0.00) +178: vdw (-20.501, -0.752, -25.565) (-20.501, -0.752, -25.565) ( 0.00, 0.00, 0.00) +178: electro ( 2.426, 0.290, 2.826) ( 2.426, 0.290, 2.826) ( 0.00, 0.00, 0.00) +178: ok 32 # gradients +178: ok 33 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- -178: 1 (-352.758, 498.355, -863.403) (-352.737, 498.374, -863.393) ( 0.01, 0.00, 0.00) -178: bond (-352.351, 498.577, -863.775) (-352.336, 498.590, -863.772) ( 0.00, 0.00, 0.00) -178: angle ( -0.390, -0.216, 0.386) ( -0.384, -0.210, 0.392) ( 0.22, 0.13, 0.25) -178: torsion ( -0.018, -0.006, -0.014) ( -0.017, -0.006, -0.013) ( 0.00, 0.00, 0.00) -178: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 1 (-115.635, 21.736, 0.189) (-115.570, 21.769, 0.261) ( 0.06, 0.15, 1.36) +178: bond (-155.155, 29.198, 0.313) (-155.106, 29.225, 0.374) ( 0.03, 0.09, 1.92) +178: angle ( 44.402, -8.380, -0.123) ( 44.417, -8.375, -0.113) ( 0.03, 0.06, 0.12) +178: torsion ( 0.002, 0.003, -0.004) ( 0.002, 0.005, -0.004) ( 0.00, 0.00, 0.00) +178: vdw ( -4.883, 0.914, 0.003) ( -4.883, 0.914, 0.003) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (1285.827, 1.609, -3.175) (1285.867, 1.655, -3.129) ( 0.00, 2.87, 1.44) -178: bond (1279.745, 0.004, 0.014) (1279.774, 0.040, 0.049) ( 0.00, 0.02, 0.05) -178: angle ( 0.198, -0.189, -0.064) ( 0.210, -0.178, -0.053) ( 0.22, 0.21, 0.07) -178: torsion ( -0.000, 0.008, -0.003) ( 0.000, 0.008, -0.003) ( 0.00, 0.00, 0.00) -178: vdw ( 5.883, 1.786, -3.123) ( 5.883, 1.786, -3.122) ( 0.00, 0.01, 0.00) +178: 2 ( 89.152, 70.487, 132.498) ( 89.246, 70.510, 132.551) ( 0.11, 0.03, 0.04) +178: bond (124.343, 54.798, 117.293) (124.423, 54.815, 117.335) ( 0.06, 0.03, 0.04) +178: angle (-29.725, 15.057, 14.214) (-29.711, 15.062, 14.224) ( 0.05, 0.03, 0.07) +178: torsion ( -0.151, -0.795, 0.529) ( -0.151, -0.793, 0.530) ( 0.00, 0.15, 0.05) +178: vdw ( -5.315, 1.427, 0.461) ( -5.315, 1.427, 0.461) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-441.622, -1212.197, -3.313) (-441.575, -1212.156, -3.266) ( 0.01, 0.00, 1.39) -178: bond (-427.484, -1206.342, -0.192) (-427.450, -1206.312, -0.157) ( 0.01, 0.00, 0.67) -178: angle ( -0.237, -0.343, -0.023) ( -0.226, -0.332, -0.012) ( 0.27, 0.39, 0.02) -178: torsion ( 0.008, -0.003, 0.019) ( 0.008, -0.003, 0.019) ( 0.00, 0.00, 0.00) -178: vdw (-13.908, -5.509, -3.117) (-13.907, -5.509, -3.117) ( 0.00, 0.00, 0.00) +178: 3 (-39.154, -178.592, -284.443) (-39.068, -178.560, -284.388) ( 0.22, 0.02, 0.02) +178: bond (-12.756, -187.831, -286.760) (-12.680, -187.806, -286.714) ( 0.59, 0.01, 0.02) +178: angle (-31.273, 4.375, 0.135) (-31.263, 4.379, 0.144) ( 0.03, 0.11, 0.12) +178: torsion ( 0.549, 2.943, -1.961) ( 0.549, 2.945, -1.961) ( 0.00, 0.06, 0.04) +178: vdw ( 4.325, 1.921, 4.143) ( 4.325, 1.921, 4.143) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-440.935, 609.305, 1047.967) (-440.889, 609.350, 1048.009) ( 0.01, 0.01, 0.00) -178: bond (-426.503, 603.459, 1044.784) (-426.468, 603.492, 1044.815) ( 0.01, 0.01, 0.00) -178: angle ( -0.369, 0.367, -0.045) ( -0.358, 0.378, -0.034) ( 0.42, 0.40, 0.05) -178: torsion ( -0.002, 0.007, -0.005) ( -0.001, 0.007, -0.005) ( 0.00, 0.00, 0.00) -178: vdw (-14.062, 5.472, 3.232) (-14.062, 5.473, 3.232) ( 0.00, 0.00, 0.00) +178: 4 (-335.251, 62.938, 0.691) (-335.166, 62.974, 0.761) ( 0.03, 0.06, 4.83) +178: bond (-352.029, 66.166, 0.717) (-351.957, 66.195, 0.779) ( 0.02, 0.04, 4.44) +178: angle ( 14.375, -2.725, -0.053) ( 14.387, -2.720, -0.046) ( 0.08, 0.18, 0.04) +178: torsion ( -0.006, -0.053, 0.030) ( -0.006, -0.051, 0.031) ( 0.00, 0.01, 0.00) +178: vdw ( 2.409, -0.450, -0.003) ( 2.409, -0.450, -0.003) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-44.578, 218.066, 0.111) (-44.571, 218.092, 0.115) ( 0.02, 0.01, 0.05) -178: bond (-74.014, 208.993, -0.001) (-74.010, 209.018, 0.000) ( 0.01, 0.01, 0.00) -178: angle ( -0.340, -0.120, -0.061) ( -0.338, -0.120, -0.057) ( 0.09, 0.00, 0.02) -178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -178: vdw ( 29.776, 9.193, 0.174) ( 29.777, 9.193, 0.174) ( 0.00, 0.00, 0.00) +178: 5 ( 27.195, 180.390, 283.496) ( 27.286, 180.416, 283.552) ( 0.33, 0.01, 0.02) +178: bond ( 55.263, 179.325, 285.907) ( 55.344, 179.345, 285.953) ( 0.15, 0.01, 0.02) +178: angle (-30.880, 7.204, -0.115) (-30.869, 7.209, -0.105) ( 0.03, 0.07, 0.11) +178: torsion ( -0.520, -2.785, 1.852) ( -0.520, -2.783, 1.852) ( 0.00, 0.06, 0.04) +178: vdw ( 3.332, -3.355, -4.148) ( 3.332, -3.355, -4.148) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-74.306, -104.569, 181.479) (-74.299, -104.559, 181.499) ( 0.01, 0.01, 0.01) -178: bond (-73.876, -104.552, 181.024) (-73.872, -104.545, 181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.043, 0.173, 0.119) ( 0.046, 0.176, 0.120) ( 0.01, 0.05, 0.01) -178: torsion ( -0.000, 0.003, 0.002) ( 0.000, 0.003, 0.002) ( 0.00, 0.00, 0.00) -178: vdw ( -0.473, -0.193, 0.334) ( -0.473, -0.193, 0.334) ( 0.00, 0.00, 0.00) +178: 6 ( 58.413, -98.539, -133.073) ( 58.501, -98.509, -133.020) ( 0.15, 0.03, 0.04) +178: bond ( 96.824, -96.564, -117.957) ( 96.897, -96.541, -117.916) ( 0.08, 0.02, 0.04) +178: angle (-33.075, -3.298, -14.167) (-33.061, -3.294, -14.157) ( 0.04, 0.14, 0.07) +178: torsion ( 0.134, 0.729, -0.489) ( 0.134, 0.731, -0.488) ( 0.00, 0.14, 0.04) +178: vdw ( -5.469, 0.595, -0.460) ( -5.469, 0.595, -0.460) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-43.647, -109.106, -189.244) (-43.639, -109.096, -189.224) ( 0.02, 0.01, 0.01) -178: bond (-73.841, -104.519, -181.111) (-73.837, -104.512, -181.092) ( 0.01, 0.01, 0.01) -178: angle ( 0.080, 0.216, -0.161) ( 0.083, 0.219, -0.160) ( 0.02, 0.06, 0.02) -178: torsion ( -0.000, -0.005, 0.003) ( 0.000, -0.005, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( 30.115, -4.798, -7.975) ( 30.116, -4.798, -7.975) ( 0.00, 0.00, 0.00) +178: 7 (101.790, -18.208, -0.641) (101.875, -18.136, -0.611) ( 0.08, 0.40, 1.91) +178: bond (101.062, -18.055, -0.655) (101.135, -17.991, -0.631) ( 0.07, 0.35, 1.52) +178: angle ( 0.148, -0.048, 0.023) ( 0.161, -0.040, 0.028) ( 0.18, 0.04, 0.01) +178: torsion ( -0.000, -0.002, 0.001) ( -0.000, -0.002, 0.002) ( 0.00, 0.00, 0.00) +178: vdw ( 0.581, -0.104, -0.010) ( 0.581, -0.103, -0.010) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (221.220, -6.123, -3.930) (221.248, -6.119, -3.925) ( 0.01, 0.07, 0.13) -178: bond (221.839, -0.001, -0.001) (221.867, 0.000, 0.000) ( 0.01, 0.00, 0.00) -178: angle ( -0.000, 0.445, -0.090) ( 0.000, 0.448, -0.086) ( 0.00, 0.13, 0.03) -178: torsion ( -0.000, -0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -178: vdw ( -0.619, -6.567, -3.838) ( -0.619, -6.567, -3.838) ( 0.00, 0.00, 0.00) +178: 8 (-138.785, -13.091, 23.815) (-138.689, -13.035, 23.838) ( 0.07, 0.42, 0.10) +178: bond (-140.778, 3.720, 13.499) (-140.696, 3.765, 13.516) ( 0.06, 1.22, 0.13) +178: angle ( 6.594, -24.351, 13.745) ( 6.606, -24.342, 13.748) ( 0.19, 0.04, 0.02) +178: torsion ( 0.047, 0.249, 0.418) ( 0.047, 0.250, 0.420) ( 0.00, 0.02, 0.09) +178: vdw ( -4.485, 7.790, -4.162) ( -4.485, 7.790, -4.162) ( 0.00, 0.00, 0.00) +178: electro ( -0.162, -0.498, 0.315) ( -0.162, -0.498, 0.315) ( 0.00, 0.00, 0.00) +178: 9 (299.960, -16.422, -23.891) (300.048, -16.362, -23.869) ( 0.03, 0.36, 0.09) +178: bond (133.911, -45.712, 12.147) (133.988, -45.663, 12.163) ( 0.06, 0.11, 0.13) +178: angle (160.936, 23.671, -32.124) (160.948, 23.681, -32.121) ( 0.01, 0.04, 0.01) +178: torsion ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.009) ( 0.00, 0.00, 0.00) +178: vdw ( 5.102, 6.209, -4.249) ( 5.102, 6.209, -4.249) ( 0.00, 0.00, 0.00) +178: electro ( 0.012, -0.584, 0.346) ( 0.012, -0.584, 0.346) ( 0.00, 0.00, 0.00) +178: 10 (-233.469, 43.737, 0.095) (-233.425, 43.797, 0.119) ( 0.02, 0.14, 0.23) +178: bond (-36.748, 6.966, -0.083) (-36.717, 7.023, -0.062) ( 0.08, 0.82, 0.18) +178: angle (-198.893, 37.174, 0.174) (-198.881, 37.176, 0.175) ( 0.01, 0.01, 0.02) +178: torsion ( 0.001, 0.004, 0.006) ( 0.001, 0.004, 0.007) ( 0.00, 0.00, 0.00) +178: vdw ( 2.172, -0.406, -0.002) ( 2.172, -0.406, -0.002) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-82.802, 99.667, 177.060) (-82.795, 99.677, 177.080) ( 0.01, 0.01, 0.01) -178: bond (-73.876, 104.538, 181.024) (-73.872, 104.545, 181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.231, -0.092, 0.146) ( 0.235, -0.090, 0.148) ( 0.07, 0.02, 0.02) -178: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -9.158, -4.779, -4.111) ( -9.158, -4.778, -4.111) ( 0.00, 0.00, 0.00) +178: 11 (283.908, -93.274, 23.554) (284.004, -93.222, 23.576) ( 0.03, 0.06, 0.09) +178: bond (139.738, -5.983, -12.161) (139.823, -5.943, -12.145) ( 0.06, 0.68, 0.13) +178: angle (141.433, -80.187, 31.834) (141.444, -80.176, 31.838) ( 0.01, 0.01, 0.01) +178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.014) ( 0.00, 0.00, 0.00) +178: vdw ( 2.517, -7.635, 4.243) ( 2.517, -7.635, 4.243) ( 0.00, 0.00, 0.00) +178: electro ( 0.221, 0.540, -0.346) ( 0.221, 0.540, -0.346) ( 0.00, 0.00, 0.00) +178: 12 (-122.480, 60.874, -23.086) (-122.391, 60.937, -23.063) ( 0.07, 0.10, 0.10) +178: bond (-130.580, 46.096, -12.840) (-130.504, 46.148, -12.823) ( 0.06, 0.11, 0.14) +178: angle ( 15.105, 20.142, -13.695) ( 15.117, 20.151, -13.692) ( 0.08, 0.05, 0.02) +178: torsion ( -0.045, -0.242, -0.407) ( -0.045, -0.241, -0.405) ( 0.00, 0.02, 0.09) +178: vdw ( -6.987, -5.645, 4.172) ( -6.987, -5.645, 4.172) ( 0.00, 0.00, 0.00) +178: electro ( 0.029, 0.523, -0.315) ( 0.029, 0.523, -0.315) ( 0.00, 0.00, 0.00) +178: 13 ( -9.925, 12.224, -6.238) ( -9.911, 12.239, -6.231) ( 0.14, 0.12, 0.11) +178: bond ( 4.051, 4.454, -3.122) ( 4.061, 4.467, -3.116) ( 0.26, 0.28, 0.20) +178: angle (-11.210, 7.819, -3.395) (-11.207, 7.821, -3.395) ( 0.03, 0.02, 0.01) +178: torsion ( -0.006, -0.030, -0.051) ( -0.006, -0.030, -0.050) ( 0.00, 0.00, 0.00) +178: vdw ( -1.943, -0.290, 0.399) ( -1.943, -0.290, 0.399) ( 0.01, 0.00, 0.00) +178: electro ( -0.817, 0.271, -0.069) ( -0.817, 0.271, -0.069) ( 0.00, 0.00, 0.00) +178: 14 (-58.101, -7.908, 11.227) (-58.092, -7.888, 11.233) ( 0.02, 0.25, 0.06) +178: bond ( -5.451, 10.771, -5.813) ( -5.446, 10.790, -5.808) ( 0.09, 0.17, 0.09) +178: angle (-55.786, -18.776, 17.425) (-55.782, -18.776, 17.426) ( 0.01, 0.00, 0.00) +178: torsion ( 0.002, 0.013, 0.021) ( 0.002, 0.013, 0.022) ( 0.00, 0.00, 0.00) +178: vdw ( 2.316, 0.076, -0.310) ( 2.316, 0.076, -0.310) ( 0.00, 0.00, 0.00) +178: electro ( 0.817, 0.009, -0.097) ( 0.817, 0.009, -0.097) ( 0.00, 0.00, 0.00) +178: 15 ( 76.256, 52.092, 107.712) ( 76.305, 52.140, 107.761) ( 0.06, 0.09, 0.05) +178: bond ( 35.609, 26.240, 49.457) ( 35.644, 26.277, 49.494) ( 0.10, 0.14, 0.07) +178: angle ( 39.337, 26.345, 57.041) ( 39.351, 26.356, 57.052) ( 0.03, 0.04, 0.02) +178: torsion ( -0.132, -0.717, 0.478) ( -0.132, -0.716, 0.478) ( 0.00, 0.02, 0.01) +178: vdw ( 1.442, 0.223, 0.737) ( 1.442, 0.223, 0.737) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (-82.259, 92.017, -179.837) (-82.251, 92.026, -179.817) ( 0.01, 0.01, 0.01) -178: bond (-73.757, 104.367, -180.905) (-73.753, 104.374, -180.886) ( 0.01, 0.01, 0.01) -178: angle ( 0.291, -0.136, -0.198) ( 0.295, -0.133, -0.197) ( 0.09, 0.03, 0.02) -178: torsion ( 0.006, -0.002, -0.003) ( 0.006, -0.002, -0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -8.798, -12.213, 1.270) ( -8.798, -12.212, 1.270) ( 0.00, 0.00, 0.01) +178: 16 ( 44.286, -8.269, 0.021) ( 44.306, -8.267, 0.025) ( 0.05, 0.03, 0.01) +178: bond ( 44.465, -8.332, -0.027) ( 44.486, -8.331, -0.027) ( 0.05, 0.01, 0.00) +178: angle ( 0.006, 0.030, 0.046) ( 0.006, 0.032, 0.049) ( 0.00, 0.00, 0.02) +178: torsion ( -0.001, -0.003, 0.002) ( -0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) +178: vdw ( -0.185, 0.035, 0.000) ( -0.185, 0.035, 0.001) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (221.224, 6.302, 3.343) (221.252, 6.307, 3.348) ( 0.01, 0.08, 0.13) -178: bond (221.840, -0.059, -0.118) (221.868, -0.058, -0.117) ( 0.01, 0.01, 0.01) -178: angle ( -0.000, -0.255, -0.307) ( -0.000, -0.251, -0.304) ( 0.00, 0.09, 0.10) -178: torsion ( -0.000, 0.007, -0.004) ( -0.000, 0.007, -0.004) ( 0.00, 0.00, 0.00) -178: vdw ( -0.616, 6.610, 3.772) ( -0.616, 6.610, 3.772) ( 0.00, 0.00, 0.00) +178: 17 ( 11.070, -26.992, -37.858) ( 11.079, -26.985, -37.845) ( 0.08, 0.03, 0.03) +178: bond ( 20.382, -27.254, -35.045) ( 20.386, -27.248, -35.034) ( 0.02, 0.02, 0.03) +178: angle ( 9.567, 1.260, 4.588) ( 9.572, 1.261, 4.589) ( 0.05, 0.01, 0.02) +178: torsion ( -0.026, -0.136, 0.091) ( -0.026, -0.136, 0.091) ( 0.00, 0.00, 0.00) +178: vdw (-18.853, -0.862, -7.491) (-18.852, -0.862, -7.491) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-82.674, 109.685, -169.760) (-82.667, 109.695, -169.740) ( 0.01, 0.01, 0.01) -178: bond (-73.962, 104.530, -181.062) (-73.958, 104.537, -181.043) ( 0.01, 0.01, 0.01) -178: angle ( 0.196, 0.175, 0.020) ( 0.200, 0.178, 0.021) ( 0.06, 0.05, 0.00) -178: torsion ( -0.007, -0.005, 0.000) ( -0.007, -0.005, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -8.901, 4.984, 11.282) ( -8.901, 4.984, 11.282) ( 0.00, 0.00, 0.00) +178: 18 ( 51.986, -76.293, -107.219) ( 52.034, -76.245, -107.170) ( 0.09, 0.06, 0.05) +178: bond ( 23.428, -37.115, -49.146) ( 23.463, -37.078, -49.109) ( 0.15, 0.10, 0.08) +178: angle ( 27.171, -39.113, -56.891) ( 27.184, -39.102, -56.879) ( 0.05, 0.03, 0.02) +178: torsion ( 0.125, 0.664, -0.443) ( 0.125, 0.664, -0.443) ( 0.00, 0.02, 0.01) +178: vdw ( 1.262, -0.729, -0.739) ( 1.262, -0.729, -0.739) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-82.951, -203.270, 2.440) (-82.943, -203.245, 2.444) ( 0.01, 0.01, 0.17) -178: bond (-73.956, -209.192, 0.116) (-73.952, -209.167, 0.117) ( 0.01, 0.01, 0.01) -178: angle ( 0.236, -0.085, 0.219) ( 0.240, -0.085, 0.222) ( 0.08, 0.00, 0.07) -178: torsion ( 0.012, -0.004, 0.007) ( 0.012, -0.004, 0.007) ( 0.00, 0.00, 0.00) -178: vdw ( -9.243, 6.011, 2.098) ( -9.243, 6.012, 2.098) ( 0.00, 0.00, 0.00) +178: 19 ( 20.224, 21.241, 37.963) ( 20.235, 21.245, 37.975) ( 0.06, 0.02, 0.03) +178: bond ( 29.019, 18.087, 35.138) ( 29.026, 18.090, 35.149) ( 0.03, 0.02, 0.03) +178: angle ( 8.429, -4.622, -4.586) ( 8.432, -4.621, -4.585) ( 0.04, 0.02, 0.02) +178: torsion ( 0.025, 0.137, -0.092) ( 0.025, 0.138, -0.092) ( 0.00, 0.00, 0.00) +178: vdw (-17.249, 7.639, 7.504) (-17.249, 7.639, 7.504) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 12 # gradients -178: ok 13 # energy +178: 20 (-13.482, -7.871, 6.229) (-13.474, -7.850, 6.236) ( 0.06, 0.26, 0.11) +178: bond ( 2.196, -5.711, 3.136) ( 2.199, -5.691, 3.142) ( 0.14, 0.35, 0.19) +178: angle (-13.116, -3.204, 3.373) (-13.111, -3.203, 3.373) ( 0.04, 0.01, 0.01) +178: torsion ( 0.005, 0.027, 0.046) ( 0.005, 0.027, 0.046) ( 0.00, 0.00, 0.00) +178: vdw ( -1.707, 0.973, -0.396) ( -1.707, 0.973, -0.396) ( 0.01, 0.00, 0.00) +178: electro ( -0.859, 0.043, 0.071) ( -0.859, 0.043, 0.071) ( 0.00, 0.00, 0.00) +178: 21 (-51.233, 28.537, -11.269) (-51.218, 28.550, -11.263) ( 0.03, 0.05, 0.06) +178: bond ( -8.828, -7.962, 5.713) ( -8.815, -7.951, 5.718) ( 0.15, 0.13, 0.10) +178: angle (-45.295, 37.720, -17.368) (-45.293, 37.722, -17.368) ( 0.01, 0.01, 0.00) +178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.015) ( 0.00, 0.00, 0.00) +178: vdw ( 2.132, -0.908, 0.306) ( 2.132, -0.908, 0.306) ( 0.00, 0.00, 0.00) +178: electro ( 0.759, -0.304, 0.096) ( 0.759, -0.304, 0.096) ( 0.00, 0.00, 0.00) +178: 22 ( 24.108, -32.847, -9.947) ( 24.118, -32.831, -9.938) ( 0.04, 0.05, 0.10) +178: bond ( 14.454, -21.636, 14.894) ( 14.460, -21.622, 14.901) ( 0.04, 0.07, 0.05) +178: angle ( 9.873, -11.881, -26.823) ( 9.876, -11.879, -26.820) ( 0.03, 0.01, 0.01) +178: torsion ( -0.023, -0.003, 0.019) ( -0.023, -0.003, 0.019) ( 0.00, 0.00, 0.00) +178: vdw ( -0.195, 0.672, 1.962) ( -0.195, 0.672, 1.962) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 23 ( 27.579, 2.612, -28.301) ( 27.594, 2.626, -28.294) ( 0.05, 0.53, 0.02) +178: bond ( 19.888, 19.685, -11.092) ( 19.900, 19.697, -11.088) ( 0.06, 0.06, 0.03) +178: angle ( 7.749, -17.983, -18.033) ( 7.752, -17.981, -18.030) ( 0.03, 0.01, 0.02) +178: torsion ( 0.020, -0.022, -0.003) ( 0.020, -0.022, -0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -0.078, 0.933, 0.827) ( -0.078, 0.933, 0.827) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 24 (-28.691, 9.540, 6.093) (-28.680, 9.549, 6.107) ( 0.04, 0.10, 0.23) +178: bond (-16.080, 13.930, 19.010) (-16.071, 13.937, 19.022) ( 0.05, 0.05, 0.06) +178: angle (-34.103, -6.913, -23.751) (-34.101, -6.910, -23.749) ( 0.01, 0.04, 0.01) +178: torsion ( 0.003, 0.026, -0.016) ( 0.003, 0.026, -0.016) ( 0.00, 0.00, 0.00) +178: vdw ( 21.489, 2.497, 10.850) ( 21.489, 2.497, 10.850) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 25 ( 34.410, 22.071, 9.571) ( 34.426, 22.081, 9.580) ( 0.05, 0.04, 0.10) +178: bond ( 21.393, 15.082, -15.096) ( 21.407, 15.089, -15.089) ( 0.06, 0.05, 0.05) +178: angle ( 13.456, 7.526, 26.619) ( 13.458, 7.528, 26.622) ( 0.02, 0.04, 0.01) +178: torsion ( -0.019, 0.010, -0.017) ( -0.019, 0.010, -0.017) ( 0.00, 0.00, 0.00) +178: vdw ( -0.421, -0.547, -1.936) ( -0.421, -0.546, -1.936) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 26 (-30.400, 1.530, -6.272) (-30.384, 1.535, -6.258) ( 0.05, 0.35, 0.23) +178: bond (-20.249, -7.300, -19.136) (-20.236, -7.298, -19.124) ( 0.07, 0.02, 0.06) +178: angle (-29.255, 18.971, 23.710) (-29.253, 18.975, 23.712) ( 0.01, 0.02, 0.01) +178: torsion ( -0.006, -0.023, 0.014) ( -0.006, -0.023, 0.014) ( 0.00, 0.00, 0.00) +178: vdw ( 19.109, -10.119, -10.861) ( 19.110, -10.119, -10.861) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: 27 ( 25.004, -12.499, 28.368) ( 25.011, -12.478, 28.375) ( 0.03, 0.17, 0.02) +178: bond ( 11.583, -25.719, 11.135) ( 11.587, -25.699, 11.138) ( 0.03, 0.08, 0.03) +178: angle ( 13.816, 14.065, 18.075) ( 13.820, 14.066, 18.078) ( 0.02, 0.01, 0.02) +178: torsion ( 0.024, 0.012, 0.003) ( 0.024, 0.012, 0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -0.420, -0.856, -0.844) ( -0.420, -0.856, -0.844) ( 0.00, 0.00, 0.00) +178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: ok 34 # gradients +178: ok 35 # energy 178: 178: V A L I D A T E G R A D I E N T S 178: 178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 178: ---------------------------------------------------------------------------------------- -178: 1 (-37.135, -25.583, -5.155) (-37.065, -25.493, -5.141) ( 0.19, 0.35, 0.27) -178: bond (-39.393, -37.584, -9.117) (-39.335, -37.506, -9.108) ( 0.15, 0.21, 0.11) -178: angle ( 7.381, 12.289, 3.318) ( 7.394, 12.300, 3.319) ( 0.17, 0.09, 0.04) -178: torsion ( 0.061, -0.144, 0.321) ( 0.061, -0.144, 0.324) ( 0.00, 0.00, 0.09) -178: vdw ( -5.824, 0.116, 0.584) ( -5.824, 0.116, 0.584) ( 0.00, 0.00, 0.00) -178: electro ( 0.639, -0.259, -0.260) ( 0.639, -0.259, -0.260) ( 0.00, 0.00, 0.00) -178: 2 ( 38.411, 37.278, 9.927) ( 38.505, 37.348, 9.938) ( 0.24, 0.19, 0.11) -178: bond ( 31.945, 49.472, 14.218) ( 32.026, 49.531, 14.224) ( 0.25, 0.12, 0.04) -178: angle ( 8.741, -16.613, -6.348) ( 8.754, -16.602, -6.347) ( 0.14, 0.07, 0.02) -178: torsion ( -0.021, -0.066, 0.306) ( -0.021, -0.066, 0.309) ( 0.00, 0.00, 0.09) -178: vdw ( -2.211, 5.417, 2.288) ( -2.211, 5.417, 2.288) ( 0.00, 0.00, 0.00) -178: electro ( -0.043, -0.931, -0.537) ( -0.043, -0.931, -0.537) ( 0.00, 0.00, 0.00) -178: 3 ( 37.676, 9.956, 11.493) ( 37.770, 10.028, 11.506) ( 0.25, 0.72, 0.11) -178: bond ( 22.225, -39.741, -16.148) ( 22.304, -39.682, -16.140) ( 0.36, 0.15, 0.05) -178: angle ( 15.646, 49.327, 16.801) ( 15.661, 49.339, 16.803) ( 0.09, 0.02, 0.01) -178: torsion ( 0.640, -4.608, 12.311) ( 0.640, -4.608, 12.314) ( 0.00, 0.01, 0.02) -178: vdw ( -0.175, 6.511, -0.244) ( -0.175, 6.511, -0.244) ( 0.00, 0.00, 0.00) -178: electro ( -0.660, -1.533, -1.228) ( -0.660, -1.533, -1.228) ( 0.00, 0.00, 0.00) -178: 4 (-82.568, 2.725, 38.198) (-82.476, 2.823, 38.217) ( 0.11, 3.60, 0.05) -178: bond (-63.591, 43.917, 19.919) (-63.515, 43.994, 19.930) ( 0.12, 0.18, 0.05) -178: angle (-24.738, -39.856, 21.223) (-24.722, -39.835, 21.228) ( 0.07, 0.05, 0.03) -178: torsion ( -0.219, -0.406, -1.055) ( -0.219, -0.405, -1.052) ( 0.00, 0.03, 0.30) -178: vdw ( 5.980, -0.930, -1.889) ( 5.980, -0.930, -1.889) ( 0.00, 0.00, 0.00) +178: 1 (1369.371, 1195.430, 1995.217) (1369.423, 1195.454, 1995.268) ( 0.00, 0.00, 0.00) +178: bond (1461.461, 1275.601, 2025.255) (1461.505, 1275.614, 2025.297) ( 0.00, 0.00, 0.00) +178: angle (-94.800, -75.151, -31.579) (-94.792, -75.141, -31.571) ( 0.01, 0.01, 0.03) +178: torsion ( 2.079, -6.467, 0.470) ( 2.079, -6.467, 0.470) ( 0.00, 0.01, 0.00) +178: vdw ( 0.631, 1.447, 1.072) ( 0.631, 1.447, 1.072) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-79.362, -10.491, 1.322) (-79.266, -10.421, 1.335) ( 0.12, 0.67, 0.93) -178: bond (-52.026, 2.020, 6.986) (-51.946, 2.079, 6.994) ( 0.16, 2.88, 0.11) -178: angle (-28.249, -8.322, -0.594) (-28.234, -8.310, -0.592) ( 0.05, 0.14, 0.10) -178: torsion ( 0.098, 1.325, -3.983) ( 0.099, 1.325, -3.980) ( 0.00, 0.03, 0.07) -178: vdw ( -0.161, -6.107, -1.169) ( -0.161, -6.107, -1.169) ( 0.00, 0.00, 0.00) -178: electro ( 0.976, 0.593, 0.083) ( 0.976, 0.593, 0.083) ( 0.00, 0.00, 0.00) -178: 6 ( 36.692, -14.717, -9.327) ( 36.783, -14.646, -9.314) ( 0.25, 0.48, 0.14) -178: bond ( 53.347, -12.349, -9.653) ( 53.426, -12.289, -9.645) ( 0.15, 0.48, 0.09) -178: angle (-14.012, 2.744, 2.305) (-13.999, 2.755, 2.306) ( 0.09, 0.41, 0.06) -178: torsion ( -0.010, 0.362, -0.308) ( -0.010, 0.362, -0.305) ( 0.00, 0.01, 0.09) -178: vdw ( -3.247, -5.827, -1.669) ( -3.247, -5.827, -1.669) ( 0.00, 0.00, 0.00) -178: electro ( 0.614, 0.354, -0.001) ( 0.614, 0.354, -0.001) ( 0.00, 0.00, 0.00) -178: 7 (200.889, 4.865, 180.344) (200.967, 4.901, 180.385) ( 0.04, 0.75, 0.02) -178: bond (222.352, 66.628, 140.599) (222.417, 66.649, 140.627) ( 0.03, 0.03, 0.02) -178: angle ( 5.358, 8.587, -17.210) ( 5.370, 8.600, -17.200) ( 0.22, 0.14, 0.06) -178: torsion (-24.205, -77.836, 59.395) (-24.204, -77.834, 59.396) ( 0.00, 0.00, 0.00) -178: vdw ( -0.040, 8.269, -3.213) ( -0.040, 8.269, -3.213) ( 0.00, 0.00, 0.00) -178: electro ( -2.577, -0.783, 0.775) ( -2.577, -0.783, 0.775) ( 0.00, 0.00, 0.00) -178: 8 (-737.337, -58.076, -13.799) (-737.247, -58.047, -13.726) ( 0.01, 0.05, 0.52) -178: bond (-746.916, 5.571, 66.213) (-746.841, 5.590, 66.276) ( 0.01, 0.34, 0.10) -178: angle ( 0.733, -57.566, -37.981) ( 0.748, -57.560, -37.972) ( 1.06, 0.01, 0.02) -178: torsion ( 2.354, 5.244, -42.997) ( 2.354, 5.247, -42.997) ( 0.01, 0.06, 0.00) -178: vdw ( 5.596, -11.059, 1.056) ( 5.596, -11.058, 1.056) ( 0.00, 0.01, 0.00) -178: electro ( 0.896, -0.266, -0.089) ( 0.896, -0.266, -0.089) ( 0.00, 0.00, 0.00) -178: 9 ( 53.979, -50.957, -165.826) ( 53.991, -50.942, -165.779) ( 0.02, 0.03, 0.03) -178: bond ( 56.519, -79.843, -150.792) ( 56.526, -79.830, -150.746) ( 0.01, 0.02, 0.03) -178: angle (-10.922, -2.355, -2.847) (-10.917, -2.355, -2.846) ( 0.04, 0.01, 0.01) -178: torsion ( -3.071, 52.160, -28.774) ( -3.071, 52.160, -28.774) ( 0.00, 0.00, 0.00) -178: vdw ( 11.731, -21.333, 17.254) ( 11.732, -21.332, 17.254) ( 0.00, 0.00, 0.00) -178: electro ( -0.278, 0.414, -0.667) ( -0.278, 0.414, -0.667) ( 0.00, 0.00, 0.00) -178: 10 (902.852, -191.252, -156.971) (902.958, -191.166, -156.961) ( 0.01, 0.05, 0.01) -178: bond (1009.544, -205.757, -159.927) (1009.639, -205.682, -159.922) ( 0.01, 0.04, 0.00) -178: angle (-118.889, 28.667, -37.671) (-118.878, 28.678, -37.668) ( 0.01, 0.04, 0.01) -178: torsion ( 5.313, -17.875, 36.215) ( 5.313, -17.874, 36.217) ( 0.00, 0.00, 0.00) -178: vdw ( 6.885, 3.712, 4.412) ( 6.885, 3.712, 4.412) ( 0.00, 0.00, 0.00) +178: 2 (-181.675, 105.621, 179.573) (-181.622, 105.667, 179.622) ( 0.03, 0.04, 0.03) +178: bond (-148.144, 60.423, 102.210) (-148.102, 60.459, 102.246) ( 0.03, 0.06, 0.04) +178: angle (-28.350, 45.228, 69.391) (-28.340, 45.238, 69.404) ( 0.04, 0.02, 0.02) +178: torsion ( -1.446, 1.438, 1.670) ( -1.446, 1.438, 1.670) ( 0.02, 0.03, 0.02) +178: vdw ( -3.735, -1.468, 6.302) ( -3.735, -1.468, 6.302) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (319.105, -323.366, 188.016) (319.191, -323.286, 188.027) ( 0.03, 0.02, 0.01) -178: bond (249.730, -328.174, 79.290) (249.802, -328.108, 79.298) ( 0.03, 0.02, 0.01) -178: angle ( 68.513, 15.709, 114.859) ( 68.526, 15.722, 114.861) ( 0.02, 0.08, 0.00) -178: torsion ( 2.045, -6.876, -5.315) ( 2.045, -6.876, -5.314) ( 0.00, 0.00, 0.03) -178: vdw ( -1.183, -4.025, -0.819) ( -1.183, -4.025, -0.819) ( 0.01, 0.00, 0.00) +178: 3 (-132.371, -161.041, 125.197) (-132.323, -160.993, 125.249) ( 0.04, 0.03, 0.04) +178: bond (-94.820, -119.067, 105.652) (-94.784, -119.030, 105.693) ( 0.04, 0.03, 0.04) +178: angle (-31.282, -40.683, 10.602) (-31.271, -40.672, 10.611) ( 0.03, 0.03, 0.09) +178: torsion ( -1.488, -1.816, 0.312) ( -1.488, -1.815, 0.312) ( 0.03, 0.03, 0.01) +178: vdw ( -4.780, 0.524, 8.632) ( -4.780, 0.524, 8.632) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (792.462, 567.885, -81.270) (792.541, 567.969, -81.256) ( 0.01, 0.01, 0.02) -178: bond (843.893, 675.743, -78.173) (843.959, 675.813, -78.163) ( 0.01, 0.01, 0.01) -178: angle (-49.137, -108.267, -6.420) (-49.125, -108.254, -6.418) ( 0.03, 0.01, 0.04) -178: torsion ( -0.622, 0.403, 3.289) ( -0.622, 0.403, 3.291) ( 0.00, 0.00, 0.07) -178: vdw ( -1.673, 0.006, 0.034) ( -1.673, 0.006, 0.034) ( 0.00, 0.00, 0.00) +178: 4 (-15.902, 115.758, 12.897) (-15.857, 115.778, 12.945) ( 0.29, 0.02, 0.38) +178: bond (-28.066, 85.668, -9.634) (-28.027, 85.679, -9.591) ( 0.14, 0.01, 0.44) +178: angle ( 14.028, 26.175, 23.400) ( 14.034, 26.182, 23.406) ( 0.04, 0.03, 0.03) +178: torsion ( -1.256, 4.948, 0.115) ( -1.256, 4.948, 0.116) ( 0.02, 0.01, 0.00) +178: vdw ( -0.608, -1.032, -0.985) ( -0.608, -1.032, -0.985) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (312.993, 491.095, -75.433) (313.079, 491.177, -75.428) ( 0.03, 0.02, 0.01) -178: bond (182.102, 361.399, -39.998) (182.175, 361.465, -39.996) ( 0.04, 0.02, 0.00) -178: angle (145.132, 114.986, -32.807) (145.144, 115.001, -32.807) ( 0.01, 0.01, 0.00) -178: torsion ( -0.088, 1.470, -3.367) ( -0.088, 1.470, -3.364) ( 0.00, 0.01, 0.08) -178: vdw (-14.461, 14.403, 1.413) (-14.460, 14.404, 1.413) ( 0.00, 0.00, 0.00) -178: electro ( 0.308, -1.163, -0.673) ( 0.308, -1.163, -0.673) ( 0.00, 0.00, 0.00) -178: 14 (-285.814, 354.520, 45.351) (-285.728, 354.617, 45.355) ( 0.03, 0.03, 0.01) -178: bond (-505.028, 338.173, -11.705) (-504.956, 338.260, -11.704) ( 0.01, 0.03, 0.01) -178: angle (220.011, 15.873, 61.540) (220.025, 15.883, 61.539) ( 0.01, 0.06, 0.00) -178: torsion ( -1.857, -2.686, -4.718) ( -1.857, -2.686, -4.715) ( 0.00, 0.00, 0.07) -178: vdw ( 1.060, 3.160, 0.234) ( 1.060, 3.160, 0.234) ( 0.01, 0.00, 0.00) +178: 5 (176.944, -86.116, -142.995) (176.997, -86.070, -142.947) ( 0.03, 0.05, 0.03) +178: bond (141.110, -61.763, -102.053) (141.152, -61.727, -102.017) ( 0.03, 0.06, 0.04) +178: angle ( 26.086, -27.000, -36.336) ( 26.097, -26.991, -36.325) ( 0.04, 0.03, 0.03) +178: torsion ( 0.894, -1.212, -1.769) ( 0.894, -1.211, -1.768) ( 0.03, 0.04, 0.02) +178: vdw ( 8.855, 3.859, -2.837) ( 8.855, 3.859, -2.837) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 ( 24.507, -209.022, -22.911) ( 24.604, -208.936, -22.906) ( 0.39, 0.04, 0.02) -178: bond (156.762, -155.422, -28.130) (156.846, -155.348, -28.128) ( 0.05, 0.05, 0.01) -178: angle (-129.413, -58.792, -1.964) (-129.401, -58.781, -1.965) ( 0.01, 0.02, 0.02) -178: torsion ( -1.764, -0.172, 6.998) ( -1.763, -0.172, 7.001) ( 0.00, 0.00, 0.05) -178: vdw ( -1.078, 5.364, 0.186) ( -1.078, 5.364, 0.186) ( 0.00, 0.00, 0.00) +178: 6 (157.851, 189.819, -117.633) (157.899, 189.868, -117.581) ( 0.03, 0.03, 0.04) +178: bond ( 96.212, 121.860, -105.322) ( 96.248, 121.897, -105.281) ( 0.04, 0.03, 0.04) +178: angle ( 52.701, 64.745, -8.770) ( 52.712, 64.757, -8.760) ( 0.02, 0.02, 0.11) +178: torsion ( 1.075, 2.443, -0.727) ( 1.075, 2.444, -0.727) ( 0.04, 0.02, 0.02) +178: vdw ( 7.863, 0.770, -2.813) ( 7.863, 0.770, -2.813) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 (-51.881, -107.783, -4.907) (-51.801, -107.693, -4.901) ( 0.16, 0.08, 0.12) -178: bond ( 22.023, -118.566, -16.321) ( 22.092, -118.490, -16.319) ( 0.31, 0.06, 0.01) -178: angle (-70.752, 8.239, 6.612) (-70.740, 8.252, 6.613) ( 0.02, 0.15, 0.00) -178: torsion ( 0.535, -0.313, 3.768) ( 0.535, -0.313, 3.771) ( 0.00, 0.00, 0.08) -178: vdw ( -4.438, 2.873, 2.399) ( -4.437, 2.873, 2.399) ( 0.00, 0.01, 0.00) -178: electro ( 0.749, -0.015, -1.365) ( 0.749, -0.015, -1.365) ( 0.00, 0.00, 0.00) -178: 17 (-18.930, 107.515, 14.333) (-18.855, 107.610, 14.339) ( 0.39, 0.09, 0.04) -178: bond (-22.609, 136.062, 16.568) (-22.547, 136.145, 16.570) ( 0.27, 0.06, 0.01) -178: angle ( 10.531, -26.073, -5.363) ( 10.544, -26.061, -5.363) ( 0.12, 0.05, 0.01) -178: torsion ( 0.544, -0.373, 3.400) ( 0.544, -0.373, 3.403) ( 0.00, 0.00, 0.09) -178: vdw ( -7.858, -2.132, 0.339) ( -7.858, -2.132, 0.339) ( 0.00, 0.00, 0.00) -178: electro ( 0.462, 0.030, -0.611) ( 0.462, 0.030, -0.611) ( 0.00, 0.00, 0.00) -178: 18 (-65.774, -68.811, -0.702) (-65.676, -68.740, -0.697) ( 0.15, 0.10, 0.31) -178: bond (-91.259, -79.239, 0.226) (-91.173, -79.180, 0.227) ( 0.09, 0.07, 0.02) -178: angle ( 26.073, 13.883, -0.908) ( 26.086, 13.895, -0.908) ( 0.05, 0.09, 0.02) -178: torsion ( 0.013, -0.002, 0.509) ( 0.013, -0.002, 0.512) ( 0.00, 0.00, 0.16) -178: vdw ( -0.640, -4.484, -0.380) ( -0.640, -4.484, -0.380) ( 0.00, 0.00, 0.00) -178: electro ( 0.039, 1.031, -0.148) ( 0.039, 1.031, -0.148) ( 0.00, 0.00, 0.00) -178: 19 ( 85.150, 81.337, 1.290) ( 85.231, 81.426, 1.294) ( 0.10, 0.11, 0.30) -178: bond (131.843, 64.348, -6.215) (131.912, 64.425, -6.214) ( 0.05, 0.12, 0.01) -178: angle (-51.578, 20.309, 7.548) (-51.566, 20.321, 7.548) ( 0.02, 0.06, 0.00) -178: torsion ( 0.198, -0.086, 0.969) ( 0.198, -0.086, 0.972) ( 0.00, 0.00, 0.30) -178: vdw ( 5.356, -3.308, -0.917) ( 5.356, -3.308, -0.917) ( 0.00, 0.00, 0.00) -178: electro ( -0.670, 0.074, -0.094) ( -0.670, 0.074, -0.094) ( 0.00, 0.00, 0.00) -178: 20 (-68.176, 83.937, 12.040) (-68.102, 84.034, 12.046) ( 0.11, 0.12, 0.05) -178: bond (-174.589, 125.582, 27.601) (-174.527, 125.666, 27.603) ( 0.04, 0.07, 0.01) -178: angle (103.136, -36.313, -15.162) (103.148, -36.301, -15.162) ( 0.01, 0.03, 0.00) -178: torsion ( 0.377, 0.326, 1.382) ( 0.377, 0.326, 1.386) ( 0.00, 0.00, 0.23) -178: vdw ( 3.373, -6.111, -1.706) ( 3.373, -6.111, -1.706) ( 0.01, 0.00, 0.00) -178: electro ( -0.473, 0.454, -0.075) ( -0.473, 0.454, -0.075) ( 0.00, 0.00, 0.00) -178: 21 (-59.411, -82.492, -73.756) (-59.364, -82.442, -73.714) ( 0.08, 0.06, 0.06) -178: bond ( 12.624, -154.571, 15.639) ( 12.658, -154.531, 15.674) ( 0.27, 0.03, 0.22) -178: angle (-67.098, 69.417, -105.866) (-67.085, 69.427, -105.858) ( 0.02, 0.01, 0.01) -178: torsion ( -4.653, 3.381, 16.257) ( -4.653, 3.382, 16.258) ( 0.01, 0.01, 0.00) -178: vdw ( -0.284, -0.720, 0.213) ( -0.284, -0.720, 0.213) ( 0.00, 0.00, 0.00) +178: 7 (-133.686, -119.156, -187.980) (-133.636, -119.106, -187.928) ( 0.04, 0.04, 0.03) +178: bond (-85.996, -97.284, -126.688) (-85.958, -97.245, -126.649) ( 0.04, 0.04, 0.03) +178: angle (-41.435, -21.293, -53.864) (-41.424, -21.281, -53.852) ( 0.03, 0.05, 0.02) +178: torsion ( -0.017, 0.011, 0.003) ( -0.017, 0.011, 0.003) ( 0.00, 0.00, 0.00) +178: vdw ( -6.238, -0.590, -7.431) ( -6.238, -0.590, -7.430) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-89.330, 45.460, 51.211) (-89.280, 45.507, 51.260) ( 0.05, 0.10, 0.10) -178: bond ( 12.839, 22.573, 0.989) ( 12.876, 22.608, 1.026) ( 0.29, 0.15, 3.63) -178: angle (-100.179, 23.945, 45.961) (-100.167, 23.957, 45.974) ( 0.01, 0.05, 0.03) -178: torsion ( 1.924, -0.079, 2.304) ( 1.924, -0.078, 2.305) ( 0.01, 0.00, 0.01) -178: vdw ( -3.913, -0.979, 1.956) ( -3.913, -0.979, 1.956) ( 0.00, 0.01, 0.00) +178: 8 (1573.982, -2052.237, -2187.666) (1574.030, -2052.177, -2187.611) ( 0.00, 0.00, 0.00) +178: bond (1548.366, -2060.217, -2183.958) (1548.400, -2060.170, -2183.914) ( 0.00, 0.00, 0.00) +178: angle ( 19.787, 7.107, -6.660) ( 19.801, 7.120, -6.649) ( 0.07, 0.18, 0.17) +178: torsion ( -1.000, 2.025, -1.521) ( -1.000, 2.025, -1.521) ( 0.00, 0.00, 0.02) +178: vdw ( 2.318, 1.078, 4.865) ( 2.318, 1.078, 4.865) ( 0.01, 0.01, 0.00) +178: electro ( 4.512, -2.230, -0.392) ( 4.512, -2.230, -0.392) ( 0.00, 0.00, 0.00) +178: 9 ( -7.983, -41.507, -35.682) ( -7.977, -41.500, -35.661) ( 0.07, 0.02, 0.06) +178: bond ( 4.870, 5.245, -14.381) ( 4.872, 5.247, -14.361) ( 0.05, 0.05, 0.14) +178: angle (-15.868, -48.162, -22.980) (-15.864, -48.158, -22.979) ( 0.02, 0.01, 0.00) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( 3.787, 0.954, 0.884) ( 3.787, 0.954, 0.884) ( 0.00, 0.00, 0.00) +178: electro ( -0.772, 0.456, 0.795) ( -0.772, 0.456, 0.795) ( 0.00, 0.00, 0.00) +178: 10 ( 27.594, -14.399, -46.283) ( 27.599, -14.375, -46.279) ( 0.02, 0.17, 0.01) +178: bond ( 1.010, -10.223, 1.585) ( 1.011, -10.199, 1.586) ( 0.03, 0.24, 0.04) +178: angle ( 30.378, -4.575, -48.799) ( 30.382, -4.575, -48.795) ( 0.01, 0.00, 0.01) +178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +178: vdw ( -1.850, 0.228, 1.522) ( -1.850, 0.228, 1.522) ( 0.01, 0.00, 0.01) +178: electro ( -1.944, 0.171, -0.592) ( -1.944, 0.171, -0.592) ( 0.00, 0.00, 0.00) +178: 11 (-2877.194, 780.290, 282.207) (-2877.127, 780.387, 282.225) ( 0.00, 0.01, 0.01) +178: bond (-2944.764, 766.776, 249.933) (-2944.709, 766.863, 249.945) ( 0.00, 0.01, 0.01) +178: angle ( 71.107, 12.851, 27.872) ( 71.119, 12.861, 27.874) ( 0.02, 0.07, 0.01) +178: torsion ( 0.047, -0.634, 2.789) ( 0.047, -0.634, 2.791) ( 0.00, 0.01, 0.08) +178: vdw ( -3.584, 1.297, 1.614) ( -3.584, 1.297, 1.614) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 89.639, 97.728, -21.522) ( 89.689, 97.776, -21.473) ( 0.06, 0.05, 0.23) -178: bond ( 2.818, 34.692, 2.637) ( 2.854, 34.728, 2.674) ( 1.27, 0.10, 1.40) -178: angle ( 88.780, 56.032, -24.887) ( 88.794, 56.044, -24.875) ( 0.02, 0.02, 0.04) -178: torsion ( 2.091, -0.939, 5.736) ( 2.091, -0.939, 5.736) ( 0.01, 0.02, 0.01) -178: vdw ( -4.050, 7.943, -5.008) ( -4.050, 7.943, -5.008) ( 0.01, 0.00, 0.00) +178: 12 (-70.944, -46.432, -11.513) (-70.859, -46.350, -11.506) ( 0.12, 0.18, 0.07) +178: bond (-73.273, -87.425, -19.694) (-73.200, -87.355, -19.690) ( 0.10, 0.08, 0.02) +178: angle ( 8.092, 43.087, 10.723) ( 8.105, 43.099, 10.723) ( 0.15, 0.03, 0.01) +178: torsion ( -0.013, 0.501, -2.331) ( -0.013, 0.501, -2.328) ( 0.00, 0.01, 0.13) +178: vdw ( -4.596, -4.209, -1.153) ( -4.596, -4.209, -1.153) ( 0.00, 0.00, 0.00) +178: electro ( -1.154, 1.614, 0.942) ( -1.154, 1.614, 0.942) ( 0.00, 0.00, 0.00) +178: 13 (103.292, -167.482, -50.570) (103.394, -167.413, -50.562) ( 0.10, 0.04, 0.02) +178: bond (101.082, -18.155, -7.464) (101.171, -18.100, -7.460) ( 0.09, 0.30, 0.06) +178: angle ( 10.732, -148.703, -38.696) ( 10.745, -148.689, -38.695) ( 0.12, 0.01, 0.00) +178: torsion ( -0.027, 0.546, -2.011) ( -0.027, 0.546, -2.008) ( 0.00, 0.01, 0.15) +178: vdw ( -8.577, -1.464, -3.092) ( -8.577, -1.463, -3.092) ( 0.00, 0.02, 0.00) +178: electro ( 0.082, 0.294, 0.693) ( 0.082, 0.294, 0.693) ( 0.00, 0.00, 0.00) +178: 14 (-340.783, 244.004, 103.856) (-340.702, 244.105, 103.865) ( 0.02, 0.04, 0.01) +178: bond (-242.685, 169.679, 51.566) (-242.620, 169.756, 51.571) ( 0.03, 0.05, 0.01) +178: angle (-90.118, 80.283, 38.870) (-90.102, 80.306, 38.871) ( 0.02, 0.03, 0.00) +178: torsion ( 0.878, -3.052, 21.109) ( 0.878, -3.052, 21.112) ( 0.00, 0.01, 0.02) +178: vdw ( -8.858, -2.905, -7.690) ( -8.858, -2.905, -7.689) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-1361.064, -716.503, 54.666) (-1361.020, -716.452, 54.716) ( 0.00, 0.01, 0.09) -178: bond (-1327.632, -815.920, 90.720) (-1327.597, -815.884, 90.763) ( 0.00, 0.00, 0.05) -178: angle (-37.784, 107.786, -38.227) (-37.775, 107.801, -38.220) ( 0.02, 0.01, 0.02) -178: torsion ( -0.124, -0.490, -1.187) ( -0.124, -0.490, -1.187) ( 0.00, 0.01, 0.07) -178: vdw ( 4.476, -7.879, 3.360) ( 4.476, -7.878, 3.360) ( 0.00, 0.00, 0.00) +178: 15 (-73.315, -132.854, -48.254) (-73.221, -132.766, -48.244) ( 0.13, 0.07, 0.02) +178: bond (-57.772, -173.544, -48.927) (-57.694, -173.468, -48.921) ( 0.14, 0.04, 0.01) +178: angle (-12.260, 33.289, 10.647) (-12.246, 33.300, 10.648) ( 0.12, 0.03, 0.01) +178: torsion ( -0.061, 1.973, -7.707) ( -0.061, 1.974, -7.705) ( 0.00, 0.01, 0.04) +178: vdw ( -3.222, 5.428, -2.267) ( -3.221, 5.428, -2.267) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-43.642, -107.862, 17.641) (-43.595, -107.812, 17.687) ( 0.11, 0.05, 0.26) -178: bond (-40.433, -20.011, 4.163) (-40.396, -19.976, 4.199) ( 0.09, 0.17, 0.87) -178: angle (-20.506, -107.609, 15.774) (-20.497, -107.595, 15.782) ( 0.05, 0.01, 0.05) -178: torsion ( 1.314, -4.542, 0.958) ( 1.314, -4.542, 0.959) ( 0.01, 0.01, 0.07) -178: vdw ( 15.984, 24.300, -3.254) ( 15.984, 24.300, -3.254) ( 0.00, 0.00, 0.00) +178: 16 ( 35.176, 96.616, 32.145) ( 35.277, 96.684, 32.153) ( 0.28, 0.07, 0.03) +178: bond (107.267, 64.420, 20.261) (107.355, 64.475, 20.266) ( 0.08, 0.09, 0.02) +178: angle (-66.999, 27.788, 6.767) (-66.988, 27.800, 6.768) ( 0.02, 0.04, 0.01) +178: torsion ( 0.086, -0.719, 3.121) ( 0.086, -0.718, 3.124) ( 0.00, 0.01, 0.10) +178: vdw ( -3.557, 6.031, 1.619) ( -3.557, 6.031, 1.619) ( 0.00, 0.00, 0.00) +178: electro ( -1.620, -0.904, 0.376) ( -1.620, -0.904, 0.376) ( 0.00, 0.00, 0.00) +178: 17 ( 72.990, -38.251, -125.567) ( 73.023, -38.214, -125.562) ( 0.05, 0.10, 0.00) +178: bond ( 76.533, 48.205, -2.919) ( 76.562, 48.230, -2.920) ( 0.04, 0.05, 0.01) +178: angle ( 44.783, 15.169, -6.917) ( 44.787, 15.180, -6.916) ( 0.01, 0.07, 0.02) +178: torsion ( -4.190, -0.869, -11.772) ( -4.190, -0.869, -11.770) ( 0.00, 0.01, 0.02) +178: vdw (-44.136, -100.757, -103.958) (-44.136, -100.754, -103.956) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 ( 21.669, 39.887, -4.938) ( 21.712, 39.934, -4.892) ( 0.20, 0.12, 0.92) -178: bond ( 55.866, -14.525, -25.232) ( 55.900, -14.489, -25.196) ( 0.06, 0.25, 0.14) -178: angle (-35.142, 55.332, 11.882) (-35.133, 55.344, 11.892) ( 0.03, 0.02, 0.08) -178: torsion ( 2.117, 1.420, 7.814) ( 2.117, 1.421, 7.814) ( 0.01, 0.01, 0.01) -178: vdw ( -1.173, -2.341, 0.598) ( -1.172, -2.341, 0.598) ( 0.02, 0.00, 0.00) +178: 18 (119.639, -56.704, -193.548) (119.684, -56.658, -193.499) ( 0.04, 0.08, 0.03) +178: bond ( 90.494, -62.887, -134.670) ( 90.528, -62.851, -134.631) ( 0.04, 0.06, 0.03) +178: angle ( 7.958, 4.349, -58.658) ( 7.967, 4.359, -58.648) ( 0.11, 0.23, 0.02) +178: torsion ( 6.994, 0.785, -1.421) ( 6.994, 0.785, -1.420) ( 0.01, 0.02, 0.05) +178: vdw ( 14.194, 1.049, 1.201) ( 14.194, 1.049, 1.201) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-47.756, -72.759, -8.387) (-47.708, -72.711, -8.342) ( 0.10, 0.07, 0.54) -178: bond (-26.888, 10.352, -0.511) (-26.850, 10.387, -0.476) ( 0.14, 0.34, 1.83) -178: angle (-20.883, -88.530, -20.258) (-20.873, -88.517, -20.249) ( 0.05, 0.02, 0.04) -178: torsion ( -3.007, 3.318, 9.853) ( -3.006, 3.319, 9.853) ( 0.00, 0.00, 0.00) -178: vdw ( 3.022, 2.101, 2.529) ( 3.022, 2.101, 2.530) ( 0.01, 0.00, 0.00) +178: 19 (-28.867, -137.080, 213.252) (-28.819, -137.032, 213.302) ( 0.17, 0.04, 0.02) +178: bond ( -2.959, -76.425, 133.671) ( -2.923, -76.388, 133.709) ( 1.23, 0.05, 0.03) +178: angle (-21.380, -58.465, 80.090) (-21.369, -58.454, 80.102) ( 0.05, 0.02, 0.02) +178: torsion ( -6.308, -1.853, -1.783) ( -6.308, -1.852, -1.783) ( 0.01, 0.02, 0.01) +178: vdw ( 1.781, -0.337, 1.274) ( 1.781, -0.337, 1.274) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-84.354, 30.361, 125.085) (-84.308, 30.408, 125.129) ( 0.05, 0.15, 0.04) -178: bond (-12.611, 17.684, 62.899) (-12.576, 17.721, 62.933) ( 0.28, 0.21, 0.05) -178: angle (-69.663, 5.775, 52.412) (-69.652, 5.785, 52.422) ( 0.02, 0.16, 0.02) -178: torsion ( -1.456, 7.503, 9.639) ( -1.456, 7.503, 9.639) ( 0.02, 0.00, 0.00) -178: vdw ( -0.624, -0.601, 0.136) ( -0.624, -0.601, 0.136) ( 0.01, 0.00, 0.00) +178: 20 (207.909, -466.263, 79.993) (207.985, -466.174, 80.005) ( 0.04, 0.02, 0.01) +178: bond (182.230, -600.186, 98.639) (182.294, -600.111, 98.647) ( 0.04, 0.01, 0.01) +178: angle ( 30.140, 138.056, -17.107) ( 30.152, 138.069, -17.105) ( 0.04, 0.01, 0.01) +178: torsion ( -1.300, 0.946, 0.552) ( -1.300, 0.946, 0.554) ( 0.03, 0.01, 0.12) +178: vdw ( -3.161, -5.079, -2.091) ( -3.161, -5.079, -2.091) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 (178.239, 59.859, -17.444) (178.282, 59.908, -17.395) ( 0.02, 0.08, 0.28) -178: bond (128.215, 58.142, -25.742) (128.248, 58.180, -25.705) ( 0.03, 0.07, 0.14) -178: angle ( 48.331, 15.984, 17.772) ( 48.341, 15.995, 17.783) ( 0.02, 0.07, 0.07) -178: torsion ( -3.523, -9.583, 6.545) ( -3.523, -9.583, 6.545) ( 0.00, 0.00, 0.00) -178: vdw ( 5.216, -4.685, -16.019) ( 5.216, -4.685, -16.019) ( 0.00, 0.00, 0.00) +178: 21 (264.766, 1019.746, 41.828) (264.807, 1019.826, 41.835) ( 0.02, 0.01, 0.02) +178: bond (243.258, 971.230, 40.076) (243.286, 971.307, 40.079) ( 0.01, 0.01, 0.01) +178: angle ( 14.169, 42.623, 0.148) ( 14.181, 42.625, 0.150) ( 0.08, 0.01, 0.03) +178: torsion ( -1.329, 0.222, 3.722) ( -1.329, 0.222, 3.723) ( 0.02, 0.00, 0.04) +178: vdw ( 8.669, 5.671, -2.118) ( 8.669, 5.671, -2.118) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 (-425.815, 33.516, -847.680) (-425.779, 33.549, -847.604) ( 0.01, 0.10, 0.01) -178: bond (-248.539, 199.821, -757.719) (-248.512, 199.849, -757.651) ( 0.01, 0.01, 0.01) -178: angle (-200.524, -157.469, -57.618) (-200.516, -157.463, -57.611) ( 0.00, 0.00, 0.01) -178: torsion ( 5.066, -6.424, 2.469) ( 5.066, -6.424, 2.469) ( 0.00, 0.00, 0.00) -178: vdw ( 17.443, -2.235, -30.948) ( 17.444, -2.235, -30.947) ( 0.00, 0.00, 0.00) -178: electro ( 0.739, -0.178, -3.864) ( 0.739, -0.178, -3.864) ( 0.00, 0.00, 0.00) -178: 31 ( 89.548, -195.391, 508.761) ( 89.554, -195.371, 508.809) ( 0.01, 0.01, 0.01) -178: bond (-48.172, -271.651, 450.146) (-48.169, -271.632, 450.194) ( 0.01, 0.01, 0.01) -178: angle (132.809, 73.117, 58.328) (132.813, 73.118, 58.328) ( 0.00, 0.00, 0.00) -178: torsion ( 0.761, -1.047, -0.550) ( 0.761, -1.047, -0.550) ( 0.00, 0.00, 0.00) -178: vdw ( 3.864, 4.131, 0.125) ( 3.864, 4.131, 0.125) ( 0.00, 0.00, 0.00) -178: electro ( 0.286, 0.059, 0.714) ( 0.286, 0.059, 0.714) ( 0.00, 0.00, 0.00) -178: 32 (488.893, 102.091, 99.940) (488.908, 102.091, 99.964) ( 0.00, 0.00, 0.02) -178: bond (211.229, 6.631, 313.253) (211.237, 6.629, 313.272) ( 0.00, 0.02, 0.01) -178: angle ( 68.266, 79.408, -47.714) ( 68.268, 79.410, -47.713) ( 0.00, 0.00, 0.00) -178: torsion ( -3.055, 4.182, 1.971) ( -3.055, 4.182, 1.971) ( 0.00, 0.00, 0.00) -178: vdw (212.452, 11.871, -167.570) (212.458, 11.870, -167.567) ( 0.00, 0.01, 0.00) +178: 22 (-402.004, -170.741, -141.440) (-401.917, -170.640, -141.423) ( 0.02, 0.06, 0.01) +178: bond (-503.192, -178.190, -182.315) (-503.117, -178.102, -182.302) ( 0.02, 0.05, 0.01) +178: angle (102.277, 0.774, 39.469) (102.288, 0.786, 39.470) ( 0.01, 0.93, 0.00) +178: torsion ( -0.534, 0.081, 1.258) ( -0.533, 0.081, 1.261) ( 0.02, 0.00, 0.24) +178: vdw ( -0.555, 6.594, 0.148) ( -0.555, 6.594, 0.148) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 45.088, 208.770, -23.706) ( 45.090, 208.818, -23.678) ( 0.01, 0.02, 0.12) -178: bond ( 16.304, 200.345, -7.007) ( 16.306, 200.392, -6.985) ( 0.01, 0.02, 0.31) -178: angle ( 41.809, 0.611, -15.434) ( 41.811, 0.613, -15.429) ( 0.01, 0.10, 0.04) -178: torsion (-15.671, 2.926, -2.202) (-15.672, 2.926, -2.202) ( 0.01, 0.00, 0.00) -178: vdw ( 5.020, 3.888, 1.339) ( 5.021, 3.888, 1.339) ( 0.00, 0.00, 0.00) -178: electro ( -2.375, 0.999, -0.401) ( -2.375, 0.999, -0.401) ( 0.00, 0.00, 0.00) -178: 34 (355.299, 31.343, -78.600) (355.346, 31.349, -78.570) ( 0.01, 0.02, 0.04) -178: bond (311.200, 51.966, -29.253) (311.243, 51.969, -29.228) ( 0.01, 0.01, 0.09) -178: angle ( 33.558, 7.472, -51.143) ( 33.561, 7.474, -51.139) ( 0.01, 0.03, 0.01) -178: torsion ( 6.518, -34.470, -2.904) ( 6.518, -34.469, -2.904) ( 0.00, 0.00, 0.00) -178: vdw ( 1.574, 5.965, 4.845) ( 1.574, 5.965, 4.845) ( 0.01, 0.00, 0.00) -178: electro ( 2.450, 0.409, -0.145) ( 2.450, 0.409, -0.145) ( 0.00, 0.00, 0.00) -178: 35 ( 13.120, -4.680, -3.985) ( 13.149, -4.674, -3.983) ( 0.22, 0.11, 0.04) -178: bond ( 16.867, -0.230, -1.803) ( 16.896, -0.230, -1.803) ( 0.17, 0.00, 0.02) -178: angle ( -0.250, -5.004, -1.704) ( -0.250, -4.999, -1.703) ( 0.00, 0.10, 0.03) -178: torsion ( -0.098, 0.340, -0.959) ( -0.098, 0.340, -0.958) ( 0.00, 0.00, 0.06) -178: vdw ( -2.257, 0.053, 0.249) ( -2.257, 0.053, 0.249) ( 0.00, 0.00, 0.00) -178: electro ( -1.143, 0.162, 0.231) ( -1.143, 0.162, 0.231) ( 0.00, 0.00, 0.00) -178: 36 ( 0.006, -15.359, -3.544) ( 0.016, -15.338, -3.540) ( 0.01, 0.14, 0.10) -178: bond ( 7.720, -14.222, -5.441) ( 7.726, -14.202, -5.438) ( 0.08, 0.14, 0.06) -178: angle ( -6.523, -3.314, -0.610) ( -6.519, -3.312, -0.610) ( 0.07, 0.03, 0.00) -178: torsion ( 0.113, -0.467, 1.379) ( 0.113, -0.467, 1.380) ( 0.00, 0.00, 0.05) -178: vdw ( -1.472, 1.894, 0.739) ( -1.472, 1.894, 0.739) ( 0.01, 0.00, 0.00) -178: electro ( 0.168, 0.749, 0.389) ( 0.168, 0.749, 0.389) ( 0.00, 0.00, 0.00) -178: 37 ( -1.645, -23.765, -11.107) ( -1.633, -23.744, -11.104) ( 0.76, 0.09, 0.02) -178: bond ( -8.146, -13.043, -3.758) ( -8.138, -13.023, -3.756) ( 0.09, 0.15, 0.05) -178: angle ( 22.101, -12.124, -5.860) ( 22.105, -12.123, -5.860) ( 0.02, 0.01, 0.01) -178: torsion ( 0.229, -0.865, 2.502) ( 0.229, -0.865, 2.503) ( 0.00, 0.01, 0.03) -178: vdw (-17.378, 2.284, -4.976) (-17.377, 2.284, -4.976) ( 0.00, 0.01, 0.00) -178: electro ( 1.549, -0.016, 0.985) ( 1.549, -0.016, 0.985) ( 0.00, 0.00, 0.00) -178: 38 ( 8.408, 13.534, 1.843) ( 8.418, 13.556, 1.846) ( 0.13, 0.16, 0.20) -178: bond ( -4.650, 8.801, 3.291) ( -4.644, 8.822, 3.294) ( 0.12, 0.23, 0.09) -178: angle ( 17.462, 8.623, 1.530) ( 17.466, 8.624, 1.530) ( 0.03, 0.01, 0.00) -178: torsion ( -0.168, 0.870, -2.570) ( -0.168, 0.870, -2.569) ( 0.00, 0.01, 0.03) -178: vdw ( -3.024, -4.212, -0.222) ( -3.024, -4.212, -0.222) ( 0.01, 0.00, 0.00) -178: electro ( -1.211, -0.549, -0.187) ( -1.211, -0.549, -0.187) ( 0.00, 0.00, 0.00) -178: 39 ( 10.765, 9.918, -1.617) ( 10.778, 9.939, -1.615) ( 0.12, 0.21, 0.15) -178: bond ( 8.882, 13.515, 3.463) ( 8.890, 13.534, 3.465) ( 0.09, 0.14, 0.04) -178: angle ( 3.987, -2.305, -1.242) ( 3.991, -2.304, -1.242) ( 0.10, 0.06, 0.03) -178: torsion ( -0.368, 1.081, -3.282) ( -0.368, 1.082, -3.282) ( 0.00, 0.01, 0.02) -178: vdw ( -1.312, -1.866, -0.453) ( -1.312, -1.866, -0.453) ( 0.01, 0.00, 0.00) -178: electro ( -0.425, -0.508, -0.102) ( -0.425, -0.508, -0.102) ( 0.00, 0.00, 0.00) -178: 40 (-19.395, 112.685, -25.588) (-19.386, 112.700, -25.575) ( 0.05, 0.01, 0.05) -178: bond (-28.621, 47.221, 42.215) (-28.616, 47.235, 42.226) ( 0.02, 0.03, 0.03) -178: angle ( -8.824, 0.753, -6.820) ( -8.821, 0.753, -6.820) ( 0.04, 0.03, 0.01) -178: torsion ( 17.980, 42.007, -34.806) ( 17.980, 42.007, -34.805) ( 0.00, 0.00, 0.00) -178: vdw ( -2.332, 20.683, -26.047) ( -2.331, 20.683, -26.047) ( 0.02, 0.00, 0.00) -178: electro ( 2.402, 2.022, -0.130) ( 2.402, 2.022, -0.130) ( 0.00, 0.00, 0.00) -178: 41 (-69.377, -53.313, 26.652) (-69.353, -53.296, 26.653) ( 0.03, 0.03, 0.00) -178: bond ( 32.496, -18.726, 5.332) ( 32.517, -18.719, 5.332) ( 0.07, 0.04, 0.01) -178: angle (-53.205, -90.112, 8.124) (-53.204, -90.108, 8.124) ( 0.00, 0.01, 0.00) -178: torsion ( 1.029, -1.765, -12.473) ( 1.029, -1.765, -12.473) ( 0.00, 0.00, 0.01) -178: vdw (-49.387, 55.775, 24.800) (-49.386, 55.780, 24.800) ( 0.00, 0.01, 0.00) -178: electro ( -0.309, 1.516, 0.870) ( -0.309, 1.516, 0.870) ( 0.00, 0.00, 0.00) -178: 42 ( 19.714, 21.792, 18.497) ( 19.735, 21.805, 18.499) ( 0.11, 0.06, 0.01) -178: bond (-10.363, 6.911, 2.336) (-10.343, 6.920, 2.337) ( 0.19, 0.12, 0.04) -178: angle ( 26.400, 39.285, 0.517) ( 26.401, 39.289, 0.517) ( 0.01, 0.01, 0.00) -178: torsion ( -1.585, 1.240, -10.682) ( -1.584, 1.240, -10.682) ( 0.00, 0.00, 0.01) -178: vdw ( 5.474, -26.880, 23.842) ( 5.474, -26.879, 23.843) ( 0.00, 0.00, 0.00) -178: electro ( -0.212, 1.236, 2.483) ( -0.212, 1.236, 2.483) ( 0.00, 0.00, 0.00) -178: 43 ( 9.715, 8.359, 2.930) ( 9.740, 8.368, 2.931) ( 0.26, 0.11, 0.03) -178: bond ( 14.301, 6.147, -0.831) ( 14.325, 6.152, -0.830) ( 0.17, 0.07, 0.01) -178: angle ( -1.761, 4.174, 0.598) ( -1.760, 4.179, 0.598) ( 0.05, 0.11, 0.01) -178: torsion ( 0.282, -0.288, 2.724) ( 0.282, -0.288, 2.725) ( 0.00, 0.00, 0.03) -178: vdw ( -2.337, -1.262, -0.140) ( -2.337, -1.262, -0.140) ( 0.00, 0.01, 0.00) -178: electro ( -0.770, -0.413, 0.578) ( -0.770, -0.413, 0.578) ( 0.00, 0.00, 0.00) -178: 44 ( -8.045, 9.666, 3.235) ( -8.039, 9.694, 3.236) ( 0.08, 0.29, 0.03) -178: bond ( 1.544, 12.383, 1.114) ( 1.545, 12.412, 1.114) ( 0.03, 0.23, 0.03) -178: angle ( -9.291, 1.062, 1.043) ( -9.286, 1.062, 1.043) ( 0.06, 0.01, 0.00) -178: torsion ( 0.121, -0.133, 1.312) ( 0.121, -0.133, 1.313) ( 0.00, 0.00, 0.06) -178: vdw ( -0.297, -2.246, -0.246) ( -0.297, -2.246, -0.246) ( 0.00, 0.00, 0.00) -178: electro ( -0.122, -1.401, 0.012) ( -0.122, -1.401, 0.012) ( 0.00, 0.00, 0.00) -178: 45 (-20.489, -1.793, -0.197) (-20.468, -1.779, -0.196) ( 0.10, 0.77, 0.02) -178: bond (-15.530, 11.287, 2.391) (-15.511, 11.296, 2.392) ( 0.12, 0.09, 0.02) -178: angle ( -7.148, -9.776, -0.187) ( -7.146, -9.773, -0.187) ( 0.03, 0.04, 0.00) -178: torsion ( -0.198, 0.179, -2.132) ( -0.198, 0.179, -2.132) ( 0.00, 0.00, 0.04) -178: vdw ( 1.583, -2.939, -0.285) ( 1.583, -2.939, -0.285) ( 0.00, 0.01, 0.00) -178: electro ( 0.804, -0.544, 0.016) ( 0.804, -0.544, 0.016) ( 0.00, 0.00, 0.00) -178: 46 (-46.238, -62.524, -18.907) (-46.212, -62.511, -18.906) ( 0.06, 0.02, 0.01) -178: bond (-11.826, -4.182, 1.104) (-11.800, -4.179, 1.104) ( 0.22, 0.08, 0.03) -178: angle (-21.089, 61.421, 7.120) (-21.088, 61.427, 7.120) ( 0.00, 0.01, 0.00) -178: torsion ( -0.097, 0.023, -0.953) ( -0.097, 0.023, -0.953) ( 0.00, 0.00, 0.07) -178: vdw (-12.557, -119.814, -26.018) (-12.557, -119.810, -26.019) ( 0.00, 0.00, 0.00) -178: electro ( -0.669, 0.028, -0.158) ( -0.669, 0.028, -0.158) ( 0.00, 0.00, 0.00) -178: 47 ( -5.094, 7.629, -4.637) ( -5.086, 7.633, -4.614) ( 0.15, 0.05, 0.49) -178: bond ( 0.337, 0.107, 0.688) ( 0.343, 0.108, 0.710) ( 0.17, 0.01, 1.52) -178: angle ( -5.784, 5.773, 1.912) ( -5.782, 5.776, 1.912) ( 0.04, 0.05, 0.03) -178: torsion ( 1.105, 8.313, -1.798) ( 1.105, 8.313, -1.798) ( 0.01, 0.00, 0.00) -178: vdw ( -0.752, -6.565, -5.438) ( -0.752, -6.564, -5.438) ( 0.01, 0.00, 0.00) +178: 23 (265.191, -645.691, 142.343) (265.272, -645.583, 142.360) ( 0.03, 0.02, 0.01) +178: bond (398.592, -719.663, 195.944) (398.659, -719.565, 195.956) ( 0.02, 0.01, 0.01) +178: angle (-135.752, 68.646, -51.584) (-135.740, 68.656, -51.583) ( 0.01, 0.01, 0.00) +178: torsion ( 0.753, -0.118, -2.003) ( 0.754, -0.118, -2.000) ( 0.04, 0.00, 0.18) +178: vdw ( 1.598, 5.444, -0.014) ( 1.598, 5.444, -0.014) ( 0.01, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 48 (-12.714, -49.529, -2.800) (-12.692, -49.520, -2.796) ( 0.18, 0.02, 0.15) -178: bond (-45.403, -22.360, -5.878) (-45.381, -22.354, -5.878) ( 0.05, 0.02, 0.00) -178: angle ( 25.355, -52.296, 3.108) ( 25.356, -52.292, 3.112) ( 0.00, 0.01, 0.12) -178: torsion ( 2.076, -5.961, 6.639) ( 2.076, -5.961, 6.639) ( 0.00, 0.00, 0.00) -178: vdw ( 5.257, 31.087, -6.670) ( 5.257, 31.088, -6.669) ( 0.01, 0.00, 0.00) +178: 24 (-80.570, 704.233, -74.510) (-80.507, 704.325, -74.494) ( 0.08, 0.01, 0.02) +178: bond ( 93.805, 555.868, 4.190) ( 93.859, 555.946, 4.203) ( 0.06, 0.01, 0.31) +178: angle (-173.921, 150.290, -79.824) (-173.912, 150.303, -79.823) ( 0.01, 0.01, 0.00) +178: torsion ( -0.452, 0.056, 1.226) ( -0.452, 0.056, 1.228) ( 0.02, 0.00, 0.21) +178: vdw ( -0.003, -1.981, -0.103) ( -0.003, -1.981, -0.103) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 49 ( 29.104, -15.468, 26.637) ( 29.109, -15.464, 26.663) ( 0.02, 0.02, 0.10) -178: bond ( 8.691, -1.170, 31.882) ( 8.693, -1.171, 31.908) ( 0.02, 0.01, 0.08) -178: angle ( 17.852, -22.195, -5.679) ( 17.856, -22.191, -5.679) ( 0.02, 0.02, 0.00) -178: torsion ( 3.717, 7.207, -0.748) ( 3.717, 7.207, -0.748) ( 0.00, 0.00, 0.00) -178: vdw ( -1.156, 0.690, 1.183) ( -1.156, 0.690, 1.183) ( 0.00, 0.00, 0.00) +178: 25 (138.634, -255.892, 72.775) (138.719, -255.822, 72.790) ( 0.06, 0.03, 0.02) +178: bond ( 78.315, 129.261, 21.824) ( 78.391, 129.313, 21.836) ( 0.10, 0.04, 0.06) +178: angle ( 56.522, -381.810, 49.106) ( 56.530, -381.791, 49.107) ( 0.01, 0.00, 0.00) +178: torsion ( 0.678, 0.012, -1.874) ( 0.679, 0.012, -1.871) ( 0.03, 0.00, 0.13) +178: vdw ( 2.878, -4.540, 3.180) ( 2.878, -4.540, 3.180) ( 0.00, 0.01, 0.00) +178: electro ( 0.241, 1.185, 0.538) ( 0.241, 1.185, 0.538) ( 0.00, 0.00, 0.00) +178: 26 (-136.091, -340.547, -47.481) (-136.024, -340.460, -47.468) ( 0.05, 0.03, 0.03) +178: bond (-101.762, -361.165, -9.618) (-101.706, -361.091, -9.610) ( 0.06, 0.02, 0.08) +178: angle (-38.960, 23.208, -34.425) (-38.950, 23.221, -34.422) ( 0.03, 0.06, 0.01) +178: torsion ( 3.895, -1.182, -10.458) ( 3.895, -1.182, -10.457) ( 0.01, 0.01, 0.02) +178: vdw ( 0.737, -1.408, 7.021) ( 0.737, -1.408, 7.021) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 50 ( 17.226, 18.672, -6.621) ( 17.231, 18.698, -6.616) ( 0.03, 0.14, 0.08) -178: bond ( -2.772, 16.961, -4.316) ( -2.771, 16.986, -4.315) ( 0.02, 0.15, 0.04) -178: angle ( 54.172, 5.135, -14.584) ( 54.176, 5.135, -14.580) ( 0.01, 0.01, 0.02) -178: torsion ( -5.480, -2.138, -4.896) ( -5.480, -2.138, -4.896) ( 0.00, 0.00, 0.00) -178: vdw (-28.694, -1.286, 17.174) (-28.693, -1.286, 17.174) ( 0.00, 0.00, 0.00) +178: 27 (392.416, -128.937, 160.507) (392.479, -128.885, 160.518) ( 0.02, 0.04, 0.01) +178: bond (379.882, -144.919, 155.173) (379.943, -144.876, 155.182) ( 0.02, 0.03, 0.01) +178: angle ( 14.261, 17.407, 2.817) ( 14.264, 17.416, 2.818) ( 0.02, 0.05, 0.04) +178: torsion ( -1.305, 0.304, 3.355) ( -1.305, 0.304, 3.356) ( 0.01, 0.00, 0.02) +178: vdw ( -0.422, -1.729, -0.838) ( -0.422, -1.729, -0.838) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 (-33.794, 24.274, -40.682) (-33.779, 24.281, -40.666) ( 0.04, 0.03, 0.04) -178: bond ( 30.352, -12.598, -34.901) ( 30.363, -12.597, -34.887) ( 0.04, 0.01, 0.04) -178: angle ( 7.193, -51.789, 24.959) ( 7.196, -51.786, 24.961) ( 0.03, 0.01, 0.01) -178: torsion ( 2.155, -1.693, 2.487) ( 2.155, -1.693, 2.487) ( 0.00, 0.00, 0.00) -178: vdw (-73.494, 90.354, -33.227) (-73.493, 90.357, -33.227) ( 0.00, 0.00, 0.00) +178: 28 (1315.146, -74.669, 493.336) (1315.206, -74.577, 493.354) ( 0.00, 0.12, 0.00) +178: bond (1185.804, 92.689, 432.055) (1185.856, 92.772, 432.069) ( 0.00, 0.09, 0.00) +178: angle (130.865, -167.104, 60.684) (130.874, -167.094, 60.687) ( 0.01, 0.01, 0.00) +178: torsion ( -0.460, 0.082, 1.241) ( -0.460, 0.082, 1.242) ( 0.01, 0.00, 0.11) +178: vdw ( -1.064, -0.337, -0.644) ( -1.064, -0.337, -0.644) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (-24.612, 5.524, -7.324) (-24.604, 5.545, -7.317) ( 0.03, 0.39, 0.09) -178: bond ( -6.378, 13.625, -4.792) ( -6.374, 13.645, -4.789) ( 0.07, 0.15, 0.05) -178: angle (-44.477, -15.621, 14.682) (-44.474, -15.620, 14.686) ( 0.01, 0.01, 0.02) -178: torsion ( 0.169, -0.561, -1.823) ( 0.169, -0.560, -1.822) ( 0.00, 0.00, 0.01) -178: vdw ( 26.075, 8.080, -15.392) ( 26.075, 8.080, -15.392) ( 0.00, 0.00, 0.00) +178: 29 (-407.489, 229.581, -174.705) (-407.472, 229.589, -174.700) ( 0.00, 0.00, 0.00) +178: bond (-428.438, 181.023, -179.396) (-428.422, 181.028, -179.392) ( 0.00, 0.00, 0.00) +178: angle ( 18.109, 47.213, 4.397) ( 18.110, 47.216, 4.397) ( 0.00, 0.01, 0.00) +178: torsion ( 0.211, -0.029, -0.534) ( 0.211, -0.029, -0.534) ( 0.00, 0.00, 0.03) +178: vdw ( 2.629, 1.375, 0.829) ( 2.629, 1.375, 0.829) ( 0.00, 0.01, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 ( -3.184, -0.113, 25.824) ( -3.174, -0.108, 25.845) ( 0.33, 0.06, 0.08) -178: bond ( 16.833, 6.637, 27.999) ( 16.840, 6.638, 28.018) ( 0.04, 0.01, 0.07) -178: angle ( 4.218, -41.377, 7.264) ( 4.221, -41.373, 7.265) ( 0.07, 0.01, 0.02) -178: torsion ( -0.788, 0.868, 0.268) ( -0.788, 0.868, 0.268) ( 0.01, 0.01, 0.00) -178: vdw (-23.447, 33.759, -9.706) (-23.447, 33.760, -9.706) ( 0.00, 0.00, 0.00) +178: 30 (-1375.520, 93.450, -519.145) (-1375.476, 93.506, -519.093) ( 0.00, 0.06, 0.01) +178: bond (-1368.931, 2.598, -509.342) (-1368.899, 2.640, -509.300) ( 0.00, 1.63, 0.01) +178: angle ( -6.421, 89.619, -9.663) ( -6.410, 89.632, -9.653) ( 0.18, 0.01, 0.11) +178: torsion ( -0.024, 0.004, 0.064) ( -0.024, 0.004, 0.065) ( 0.00, 0.00, 0.00) +178: vdw ( -0.144, 1.230, -0.204) ( -0.144, 1.230, -0.204) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 54 ( 81.847, -35.310, -1.568) ( 81.851, -35.301, -1.545) ( 0.01, 0.03, 1.51) -178: bond ( 1.892, 19.246, -43.726) ( 1.892, 19.250, -43.702) ( 0.01, 0.02, 0.05) -178: angle ( 2.957, 31.634, 14.063) ( 2.960, 31.638, 14.064) ( 0.10, 0.01, 0.00) -178: torsion ( 1.196, 2.026, 0.944) ( 1.196, 2.026, 0.944) ( 0.00, 0.01, 0.00) -178: vdw ( 75.802, -88.217, 27.149) ( 75.804, -88.215, 27.149) ( 0.00, 0.00, 0.00) +178: 31 (-252.383, 68.712, 72.986) (-252.334, 68.760, 73.032) ( 0.02, 0.07, 0.06) +178: bond (-183.680, 108.332, 28.850) (-183.643, 108.368, 28.887) ( 0.02, 0.03, 0.13) +178: angle (-67.485, -40.784, 37.274) (-67.473, -40.773, 37.283) ( 0.02, 0.03, 0.02) +178: torsion ( -1.634, 0.633, 4.614) ( -1.633, 0.633, 4.614) ( 0.03, 0.02, 0.01) +178: vdw ( 0.416, 0.531, 2.248) ( 0.416, 0.531, 2.248) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 ( 40.739, 13.177, 25.000) ( 40.743, 13.194, 25.016) ( 0.01, 0.13, 0.06) -178: bond ( -1.726, 27.095, 26.826) ( -1.726, 27.109, 26.840) ( 0.01, 0.05, 0.05) -178: angle ( 22.711, 16.443, -15.151) ( 22.714, 16.445, -15.149) ( 0.01, 0.01, 0.01) -178: torsion ( -1.073, -1.363, 1.308) ( -1.073, -1.363, 1.308) ( 0.00, 0.00, 0.01) -178: vdw ( 20.827, -28.997, 12.017) ( 20.828, -28.996, 12.017) ( 0.00, 0.00, 0.00) +178: 32 ( 26.424, 201.539, -65.524) ( 26.469, 201.589, -65.476) ( 0.17, 0.02, 0.07) +178: bond ( 10.558, 131.097, -37.808) ( 10.594, 131.133, -37.771) ( 0.34, 0.03, 0.10) +178: angle ( 15.093, 68.172, -27.150) ( 15.102, 68.185, -27.140) ( 0.06, 0.02, 0.04) +178: torsion ( 0.521, 3.013, -1.060) ( 0.521, 3.013, -1.060) ( 0.03, 0.02, 0.02) +178: vdw ( 0.252, -0.742, 0.494) ( 0.252, -0.742, 0.494) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 ( 27.462, 23.808, 27.353) ( 27.466, 23.818, 27.375) ( 0.02, 0.04, 0.08) -178: bond ( -0.412, -4.156, 7.487) ( -0.412, -4.149, 7.508) ( 0.00, 0.16, 0.28) -178: angle ( -6.861, 6.239, 3.072) ( -6.858, 6.242, 3.073) ( 0.04, 0.04, 0.03) -178: torsion ( 3.628, -1.846, -0.821) ( 3.628, -1.846, -0.821) ( 0.00, 0.01, 0.00) -178: vdw ( 31.106, 23.571, 17.615) ( 31.107, 23.572, 17.615) ( 0.00, 0.00, 0.00) +178: 33 ( 5.447, -166.720, -114.957) ( 5.495, -166.670, -114.908) ( 0.89, 0.03, 0.04) +178: bond ( 0.388, -85.303, -71.338) ( 0.425, -85.265, -71.301) ( 1.43, 0.04, 0.05) +178: angle ( 3.800, -80.567, -42.048) ( 3.811, -80.555, -42.036) ( 0.29, 0.02, 0.03) +178: torsion ( 0.744, -0.036, 0.075) ( 0.745, -0.036, 0.076) ( 0.04, 0.00, 0.00) +178: vdw ( 0.514, -0.814, -1.646) ( 0.514, -0.814, -1.646) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 57 ( 5.898, 8.179, -34.688) ( 5.902, 8.194, -34.671) ( 0.07, 0.18, 0.05) -178: bond ( 0.673, -10.054, -10.747) ( 0.673, -10.041, -10.733) ( 0.00, 0.13, 0.14) -178: angle ( 2.789, 9.500, -8.716) ( 2.792, 9.501, -8.714) ( 0.10, 0.02, 0.02) -178: torsion ( -3.331, 3.439, -3.426) ( -3.331, 3.439, -3.426) ( 0.00, 0.00, 0.00) -178: vdw ( 5.767, 5.294, -11.798) ( 5.768, 5.295, -11.798) ( 0.02, 0.00, 0.00) +178: 34 ( 39.872, -79.602, -11.314) ( 39.879, -79.577, -11.310) ( 0.02, 0.03, 0.04) +178: bond ( 31.505, -86.048, 4.238) ( 31.508, -86.023, 4.238) ( 0.01, 0.03, 0.01) +178: angle ( 12.846, 3.739, -19.615) ( 12.848, 3.740, -19.612) ( 0.02, 0.01, 0.02) +178: torsion ( 2.043, 0.649, -2.011) ( 2.043, 0.649, -2.011) ( 0.00, 0.00, 0.01) +179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) +179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) +179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) +179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) +179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) +179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) +179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) +179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) +179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) +179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) +179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) +179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) +179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) +179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) +179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) +179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) +179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) +179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) +179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) +179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) +179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) +179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) +179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) +179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) +179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) +179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) +179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) +179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) +179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) +179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) +179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) +179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) +179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) +179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) +179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) +179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) +179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) +179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) +179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) +179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) +179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) +179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) +179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) +178: vdw ( -6.521, 2.057, 6.075) ( -6.521, 2.057, 6.075) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 ( -5.885, -8.931, -52.790) ( -5.882, -8.918, -52.771) ( 0.05, 0.14, 0.04) -178: bond ( 0.309, 11.548, -14.901) ( 0.309, 11.558, -14.884) ( 0.00, 0.09, 0.12) -178: angle ( -5.702, -5.199, -4.155) ( -5.699, -5.197, -4.154) ( 0.05, 0.03, 0.03) -178: torsion ( -0.002, -2.821, -2.191) ( -0.002, -2.821, -2.191) ( 0.00, 0.00, 0.00) -178: vdw ( -0.490, -12.458, -31.543) ( -0.490, -12.458, -31.542) ( 0.01, 0.00, 0.00) +178: 35 ( 36.284, 22.966, -82.660) ( 36.289, 22.973, -82.636) ( 0.01, 0.03, 0.03) +178: bond ( 21.884, 34.000, -84.579) ( 21.886, 34.004, -84.556) ( 0.01, 0.01, 0.03) +178: angle ( 18.455, -11.667, 0.087) ( 18.458, -11.664, 0.087) ( 0.01, 0.03, 0.00) +178: torsion ( -0.871, 0.454, -0.043) ( -0.871, 0.454, -0.043) ( 0.01, 0.01, 0.00) +178: vdw ( -3.185, 0.179, 1.876) ( -3.184, 0.179, 1.876) ( 0.01, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 ( 9.458, -4.008, 17.326) ( 9.462, -3.993, 17.342) ( 0.04, 0.36, 0.10) -178: bond ( -0.858, -7.737, 8.410) ( -0.858, -7.725, 8.425) ( 0.01, 0.16, 0.18) -178: angle ( 0.951, 16.311, 15.052) ( 0.953, 16.313, 15.053) ( 0.28, 0.01, 0.01) -178: torsion ( 6.189, -5.933, -4.809) ( 6.189, -5.933, -4.809) ( 0.00, 0.00, 0.00) -178: vdw ( 3.178, -6.649, -1.327) ( 3.178, -6.649, -1.327) ( 0.01, 0.00, 0.00) +178: 36 ( 88.882, 10.987, -11.983) ( 88.909, 10.992, -11.979) ( 0.03, 0.04, 0.03) +178: bond ( 91.385, -5.329, -13.368) ( 91.412, -5.328, -13.367) ( 0.03, 0.01, 0.01) +178: angle ( -0.040, 18.084, -7.489) ( -0.040, 18.088, -7.487) ( 0.00, 0.02, 0.04) +178: torsion ( 0.028, -1.127, 0.641) ( 0.028, -1.127, 0.641) ( 0.00, 0.01, 0.00) +178: vdw ( -2.490, -0.640, 8.233) ( -2.490, -0.640, 8.234) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 ( 1.202, 7.569, -16.604) ( 1.206, 7.579, -16.583) ( 0.36, 0.13, 0.13) -178: bond ( -0.741, -4.985, -8.670) ( -0.741, -4.978, -8.650) ( 0.01, 0.14, 0.24) -178: angle ( 19.298, 11.561, -8.309) ( 19.301, 11.564, -8.308) ( 0.02, 0.02, 0.01) -178: torsion ( -4.603, 8.550, -4.527) ( -4.603, 8.550, -4.527) ( 0.00, 0.00, 0.00) -178: vdw (-12.753, -7.557, 4.902) (-12.751, -7.557, 4.902) ( 0.01, 0.00, 0.00) +178: 37 ( -4.098, 87.111, -10.557) ( -4.092, 87.137, -10.553) ( 0.14, 0.03, 0.04) +178: bond (-24.076, 86.846, -10.570) (-24.074, 86.872, -10.569) ( 0.01, 0.03, 0.01) +178: angle ( 21.480, 4.731, -10.050) ( 21.483, 4.731, -10.048) ( 0.02, 0.00, 0.03) +178: torsion ( 2.789, 0.583, -1.558) ( 2.789, 0.583, -1.558) ( 0.01, 0.00, 0.00) +178: vdw ( -4.290, -5.049, 11.622) ( -4.290, -5.049, 11.622) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 61 ( 0.222, 16.889, -44.780) ( 0.225, 16.915, -44.775) ( 0.08, 0.15, 0.01) -178: bond ( -1.386, 20.860, -6.064) ( -1.386, 20.885, -6.062) ( 0.00, 0.12, 0.03) -178: angle ( -3.325, -5.687, -18.836) ( -3.322, -5.687, -18.834) ( 0.08, 0.00, 0.01) -178: torsion ( 7.603, -5.139, -19.445) ( 7.603, -5.139, -19.445) ( 0.00, 0.00, 0.00) -178: vdw ( -2.671, 6.856, -0.436) ( -2.671, 6.856, -0.435) ( 0.02, 0.00, 0.00) +178: 38 (-23.572, -16.685, 85.626) (-23.567, -16.678, 85.650) ( 0.02, 0.04, 0.03) +178: bond (-20.719, -32.829, 83.983) (-20.718, -32.825, 84.006) ( 0.01, 0.01, 0.03) +178: angle (-11.944, 14.964, 2.903) (-11.941, 14.967, 2.904) ( 0.02, 0.02, 0.02) +178: torsion ( 0.733, -0.743, -0.110) ( 0.733, -0.743, -0.110) ( 0.01, 0.01, 0.00) +178: vdw ( 8.358, 1.923, -1.150) ( 8.359, 1.923, -1.150) ( 0.00, 0.00, 0.01) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 62 (-11.163, -22.804, 19.699) (-11.158, -22.782, 19.706) ( 0.04, 0.10, 0.04) -178: bond ( 5.612, -18.339, 8.759) ( 5.614, -18.318, 8.764) ( 0.03, 0.11, 0.05) -178: angle (-10.045, 6.500, 20.018) (-10.042, 6.501, 20.021) ( 0.02, 0.01, 0.02) -178: torsion ( -6.192, -3.697, -3.761) ( -6.192, -3.697, -3.761) ( 0.00, 0.00, 0.00) -178: vdw ( -0.538, -7.268, -5.318) ( -0.538, -7.268, -5.318) ( 0.00, 0.00, 0.00) +178: 39 (-33.595, 79.887, 14.514) (-33.588, 79.911, 14.518) ( 0.02, 0.03, 0.03) +178: bond (-31.431, 85.012, -4.595) (-31.427, 85.037, -4.594) ( 0.01, 0.03, 0.01) +178: angle (-13.511, -3.912, 19.998) (-13.508, -3.912, 20.001) ( 0.02, 0.01, 0.02) +178: torsion ( -1.754, -0.523, 2.320) ( -1.754, -0.523, 2.321) ( 0.00, 0.00, 0.01) +178: vdw ( 13.101, -0.691, -3.210) ( 13.101, -0.691, -3.210) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 63 ( -7.929, 12.434, -29.237) ( -7.923, 12.439, -29.213) ( 0.08, 0.04, 0.08) -178: bond ( -8.382, -4.333, -22.492) ( -8.379, -4.333, -22.469) ( 0.04, 0.02, 0.10) -178: angle (-19.664, 13.436, 4.740) (-19.662, 13.440, 4.740) ( 0.01, 0.03, 0.01) -178: torsion ( 2.869, 6.025, -2.232) ( 2.869, 6.025, -2.232) ( 0.00, 0.00, 0.00) -178: vdw ( 17.248, -2.694, -9.253) ( 17.248, -2.694, -9.253) ( 0.00, 0.00, 0.00) +178: 40 (-89.565, -10.449, 25.871) (-89.538, -10.445, 25.875) ( 0.03, 0.04, 0.02) +178: bond (-93.440, 4.720, 14.652) (-93.413, 4.721, 14.653) ( 0.03, 0.01, 0.01) +178: angle ( 1.162, -17.513, 13.046) ( 1.162, -17.510, 13.049) ( 0.01, 0.02, 0.02) +178: torsion ( -0.082, 0.250, -0.606) ( -0.082, 0.250, -0.606) ( 0.00, 0.00, 0.00) +178: vdw ( 2.795, 2.094, -1.222) ( 2.795, 2.094, -1.222) ( 0.00, 0.00, 0.02) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 64 ( -4.731, -155.892, 91.597) ( -4.731, -155.852, 91.604) ( 0.01, 0.03, 0.01) -178: bond (-17.037, -174.637, 46.452) (-17.036, -174.598, 46.456) ( 0.01, 0.02, 0.01) -178: angle ( -0.653, 3.633, 13.413) ( -0.653, 3.633, 13.415) ( 0.00, 0.01, 0.02) -178: torsion ( 11.026, -0.870, 0.773) ( 11.026, -0.870, 0.773) ( 0.01, 0.00, 0.00) -178: vdw ( 0.985, 17.333, 30.587) ( 0.985, 17.333, 30.588) ( 0.01, 0.00, 0.00) -178: electro ( 0.947, -1.351, 0.372) ( 0.947, -1.351, 0.372) ( 0.00, 0.00, 0.00) -178: 65 (-537.893, -18.195, 271.533) (-537.846, -18.192, 271.542) ( 0.01, 0.01, 0.00) -178: bond (-318.057, -51.391, 7.139) (-318.016, -51.389, 7.141) ( 0.01, 0.01, 0.02) -178: angle ( 1.368, -2.834, 40.547) ( 1.369, -2.834, 40.550) ( 0.00, 0.00, 0.01) -178: torsion ( -6.132, 38.351, 2.887) ( -6.132, 38.352, 2.887) ( 0.00, 0.00, 0.00) -178: vdw (-212.980, -2.100, 217.731) (-212.975, -2.101, 217.735) ( 0.00, 0.03, 0.00) -178: electro ( -2.092, -0.220, 3.229) ( -2.092, -0.220, 3.229) ( 0.00, 0.00, 0.00) -178: ok 14 # gradients -178: ok 15 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (166.260, -124.810, -60.501) (166.338, -124.744, -60.475) ( 0.05, 0.05, 0.04) -178: bond (-26.883, -147.726, -90.013) (-26.816, -147.672, -89.993) ( 0.25, 0.04, 0.02) -178: angle (190.780, 16.997, 38.464) (190.792, 17.008, 38.468) ( 0.01, 0.06, 0.01) -178: torsion ( 1.643, 5.589, -9.269) ( 1.643, 5.590, -9.267) ( 0.00, 0.01, 0.02) -178: vdw ( 1.136, 0.027, 0.420) ( 1.136, 0.027, 0.420) ( 0.00, 0.00, 0.00) -178: electro ( -0.417, 0.303, -0.103) ( -0.417, 0.303, -0.103) ( 0.00, 0.00, 0.00) -178: 2 (-297.442, 96.061, 13.554) (-297.360, 96.124, 13.580) ( 0.03, 0.07, 0.19) -178: bond (-129.145, 138.142, 49.204) (-129.074, 138.195, 49.224) ( 0.06, 0.04, 0.04) -178: angle (-166.550, -33.495, -45.045) (-166.539, -33.485, -45.042) ( 0.01, 0.03, 0.01) -178: torsion ( -2.365, -6.507, 10.958) ( -2.365, -6.506, 10.961) ( 0.01, 0.01, 0.02) -178: vdw ( 0.160, -1.116, -0.733) ( 0.160, -1.116, -0.733) ( 0.00, 0.00, 0.00) -178: electro ( 0.459, -0.964, -0.830) ( 0.459, -0.964, -0.830) ( 0.00, 0.00, 0.00) -178: 3 ( -9.374, 44.901, 10.754) ( -9.292, 44.960, 10.779) ( 0.88, 0.13, 0.23) -178: bond ( 19.883, -14.941, 1.560) ( 19.953, -14.890, 1.579) ( 0.35, 0.34, 1.26) -178: angle (-34.122, 46.870, 31.364) (-34.110, 46.878, 31.368) ( 0.03, 0.02, 0.01) -178: torsion ( 4.521, 13.586, -22.108) ( 4.521, 13.587, -22.106) ( 0.00, 0.01, 0.01) -178: vdw ( 0.345, -0.614, -0.062) ( 0.345, -0.614, -0.062) ( 0.00, 0.00, 0.00) +178: 41 ( 8.560, -87.495, 19.317) ( 8.566, -87.469, 19.321) ( 0.07, 0.03, 0.02) +178: bond ( 25.302, -87.579, 10.941) ( 25.304, -87.554, 10.942) ( 0.01, 0.03, 0.01) +178: angle (-20.325, -4.214, 13.279) (-20.322, -4.213, 13.282) ( 0.02, 0.01, 0.02) +178: torsion ( -1.939, -0.352, 1.667) ( -1.939, -0.352, 1.667) ( 0.01, 0.00, 0.00) +178: vdw ( 5.522, 4.650, -6.571) ( 5.523, 4.650, -6.570) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-124.051, -215.622, -108.163) (-123.960, -215.557, -108.137) ( 0.07, 0.03, 0.02) -178: bond (-57.493, -82.447, -62.641) (-57.414, -82.393, -62.620) ( 0.14, 0.06, 0.03) -178: angle (-65.102, -130.239, -41.819) (-65.090, -130.228, -41.816) ( 0.02, 0.01, 0.01) -178: torsion ( -0.390, -1.566, -3.103) ( -0.390, -1.565, -3.101) ( 0.00, 0.06, 0.06) -178: vdw ( -1.066, -1.370, -0.600) ( -1.066, -1.370, -0.600) ( 0.00, 0.00, 0.00) +178: 42 (-13.989, 74.223, 4.958) (-13.983, 74.249, 4.962) ( 0.04, 0.03, 0.08) +178: bond (-21.453, 74.914, -3.292) (-21.450, 74.940, -3.291) ( 0.01, 0.03, 0.01) +178: angle ( 14.946, 5.094, 18.557) ( 14.949, 5.094, 18.561) ( 0.02, 0.00, 0.02) +178: torsion ( -0.016, -0.004, 0.014) ( -0.016, -0.004, 0.014) ( 0.00, 0.00, 0.00) +178: vdw ( -7.466, -5.781, -10.321) ( -7.466, -5.781, -10.321) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-96.373, -281.104, -157.053) (-96.286, -281.046, -157.025) ( 0.09, 0.02, 0.02) -178: bond ( 35.164, -188.308, -106.187) ( 35.239, -188.263, -106.166) ( 0.21, 0.02, 0.02) -178: angle (-128.195, -84.691, -69.739) (-128.183, -84.679, -69.735) ( 0.01, 0.01, 0.01) -178: torsion ( -3.475, -11.451, 18.110) ( -3.475, -11.450, 18.112) ( 0.00, 0.01, 0.01) -178: vdw ( 0.841, 0.225, 0.383) ( 0.841, 0.225, 0.383) ( 0.00, 0.00, 0.00) -178: electro ( -0.709, 3.122, 0.381) ( -0.709, 3.122, 0.381) ( 0.00, 0.00, 0.00) -178: 6 (135.392, 231.857, 41.616) (135.485, 231.944, 41.619) ( 0.07, 0.04, 0.01) -178: bond ( 63.298, 98.989, -13.836) ( 63.378, 99.062, -13.837) ( 0.13, 0.07, 0.00) -178: angle ( 70.873, 127.550, 32.227) ( 70.885, 127.563, 32.227) ( 0.02, 0.01, 0.00) -178: torsion ( 0.010, 3.655, 22.816) ( 0.010, 3.656, 22.819) ( 0.00, 0.01, 0.01) -178: vdw ( 1.212, 1.662, 0.409) ( 1.212, 1.662, 0.409) ( 0.00, 0.00, 0.00) +178: 43 ( 78.263, -2.252, 8.047) ( 78.290, -2.248, 8.051) ( 0.03, 0.18, 0.06) +178: bond ( 77.211, -4.184, -9.515) ( 77.238, -4.183, -9.514) ( 0.04, 0.01, 0.01) +178: angle ( 3.619, 3.438, 27.860) ( 3.619, 3.442, 27.863) ( 0.00, 0.11, 0.01) +178: torsion ( 0.007, -0.165, 0.126) ( 0.007, -0.165, 0.126) ( 0.00, 0.00, 0.00) +178: vdw ( -2.573, -1.341, -10.424) ( -2.573, -1.341, -10.424) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (123.249, 325.409, -71.352) (123.338, 325.486, -71.347) ( 0.07, 0.02, 0.01) -178: bond (-21.296, 213.826, -37.139) (-21.219, 213.888, -37.137) ( 0.36, 0.03, 0.01) -178: angle (144.375, 118.592, -11.308) (144.387, 118.608, -11.308) ( 0.01, 0.01, 0.01) -178: torsion ( 0.299, -3.704, -22.297) ( 0.299, -3.704, -22.295) ( 0.00, 0.00, 0.01) -178: vdw ( -0.931, -0.274, 0.221) ( -0.931, -0.274, 0.221) ( 0.00, 0.00, 0.00) -178: electro ( 0.801, -3.032, -0.829) ( 0.801, -3.032, -0.829) ( 0.00, 0.00, 0.00) -178: 8 (-173.670, 141.930, 1.489) (-173.590, 142.018, 1.491) ( 0.05, 0.06, 0.11) -178: bond ( 35.279, 170.381, -15.404) ( 35.347, 170.453, -15.405) ( 0.19, 0.04, 0.00) -178: angle (-208.439, -28.829, 7.088) (-208.427, -28.814, 7.087) ( 0.01, 0.05, 0.01) -178: torsion ( 0.235, 0.811, 9.763) ( 0.235, 0.811, 9.766) ( 0.00, 0.00, 0.03) -178: vdw ( -1.182, -0.171, 0.176) ( -1.182, -0.171, 0.176) ( 0.00, 0.00, 0.00) -178: electro ( 0.437, -0.262, -0.133) ( 0.437, -0.262, -0.133) ( 0.00, 0.00, 0.00) -178: 9 (301.704, -104.522, 13.779) (301.791, -104.438, 13.781) ( 0.03, 0.08, 0.01) -178: bond (124.141, -150.653, 6.072) (124.216, -150.583, 6.071) ( 0.06, 0.05, 0.01) -178: angle (177.366, 42.267, -6.026) (177.378, 42.281, -6.026) ( 0.01, 0.03, 0.01) -178: torsion ( 0.582, 1.393, 14.392) ( 0.582, 1.393, 14.396) ( 0.00, 0.00, 0.02) -178: vdw ( -0.014, 1.237, -0.267) ( -0.014, 1.237, -0.267) ( 0.00, 0.00, 0.00) -178: electro ( -0.371, 1.234, -0.393) ( -0.371, 1.234, -0.393) ( 0.00, 0.00, 0.00) -178: 10 ( -9.031, -36.657, -1.954) ( -8.947, -36.577, -1.951) ( 0.93, 0.22, 0.14) -178: bond (-21.325, 13.809, 7.460) (-21.252, 13.878, 7.459) ( 0.34, 0.50, 0.01) -178: angle ( 13.345, -47.372, 23.451) ( 13.357, -47.361, 23.452) ( 0.09, 0.02, 0.00) -178: torsion ( -0.719, -3.690, -33.032) ( -0.719, -3.690, -33.029) ( 0.00, 0.00, 0.01) -178: vdw ( -0.333, 0.596, 0.167) ( -0.333, 0.596, 0.168) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (-336.506, -447.392, 64.729) (-336.459, -447.339, 64.774) ( 0.01, 0.01, 0.07) -178: bond (-120.022, -230.427, 22.445) (-119.988, -230.387, 22.481) ( 0.03, 0.02, 0.16) -178: angle (-216.364, -217.710, 35.994) (-216.351, -217.696, 36.003) ( 0.01, 0.01, 0.02) -178: torsion ( 0.153, 0.539, 5.921) ( 0.153, 0.539, 5.921) ( 0.00, 0.00, 0.01) -178: vdw ( -0.273, 0.205, 0.368) ( -0.273, 0.205, 0.368) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 ( 46.356, -46.809, 0.794) ( 46.380, -46.798, 0.794) ( 0.05, 0.02, 0.02) -178: bond ( 11.340, 6.435, -0.602) ( 11.362, 6.442, -0.602) ( 0.19, 0.11, 0.00) -178: angle ( 29.821, -51.986, 6.570) ( 29.823, -51.982, 6.570) ( 0.01, 0.01, 0.01) -178: torsion ( -0.085, -0.362, -5.488) ( -0.085, -0.362, -5.487) ( 0.00, 0.00, 0.02) -178: vdw ( 2.804, -0.728, 0.159) ( 2.804, -0.728, 0.159) ( 0.00, 0.00, 0.00) -178: electro ( 2.476, -0.168, 0.155) ( 2.476, -0.168, 0.155) ( 0.00, 0.00, 0.00) -178: 13 (-43.636, -62.095, 8.066) (-43.618, -62.079, 8.066) ( 0.04, 0.03, 0.01) -178: bond ( 6.870, -6.372, 0.515) ( 6.886, -6.359, 0.515) ( 0.23, 0.21, 0.00) -178: angle (-50.625, -54.068, 9.337) (-50.623, -54.064, 9.337) ( 0.00, 0.01, 0.00) -178: torsion ( -0.046, -0.212, -2.002) ( -0.046, -0.212, -2.002) ( 0.00, 0.00, 0.04) -178: vdw ( 0.398, -0.320, -0.098) ( 0.398, -0.320, -0.098) ( 0.00, 0.00, 0.00) -178: electro ( -0.233, -1.124, 0.314) ( -0.233, -1.124, 0.314) ( 0.00, 0.00, 0.00) -178: 14 (308.284, 404.996, 275.217) (308.332, 405.047, 275.264) ( 0.02, 0.01, 0.02) -178: bond (107.886, 194.366, 137.411) (107.920, 194.406, 137.448) ( 0.03, 0.02, 0.03) -178: angle (200.875, 213.264, 133.858) (200.889, 213.276, 133.868) ( 0.01, 0.01, 0.01) -178: torsion ( -0.757, -2.266, 3.729) ( -0.757, -2.265, 3.730) ( 0.00, 0.00, 0.01) -178: vdw ( 0.279, -0.369, 0.219) ( 0.280, -0.369, 0.219) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-44.147, 39.860, 11.226) (-44.125, 39.868, 11.231) ( 0.05, 0.02, 0.05) -178: bond (-10.739, -4.993, -5.106) (-10.719, -4.989, -5.102) ( 0.19, 0.09, 0.09) -178: angle (-28.282, 44.652, 15.753) (-28.281, 44.655, 15.753) ( 0.01, 0.01, 0.00) -178: torsion ( -0.151, -0.525, 0.829) ( -0.151, -0.525, 0.830) ( 0.00, 0.01, 0.05) -178: vdw ( -2.532, 0.555, -0.056) ( -2.532, 0.555, -0.056) ( 0.00, 0.00, 0.00) -178: electro ( -2.442, 0.172, -0.193) ( -2.442, 0.172, -0.193) ( 0.00, 0.00, 0.00) -178: 16 ( 38.574, 50.678, 41.047) ( 38.592, 50.691, 41.050) ( 0.05, 0.03, 0.01) -178: bond ( -7.428, 5.996, 2.147) ( -7.412, 6.007, 2.149) ( 0.22, 0.18, 0.06) -178: angle ( 46.271, 43.224, 38.774) ( 46.273, 43.226, 38.776) ( 0.00, 0.01, 0.00) -178: torsion ( 0.129, 0.355, -0.548) ( 0.129, 0.355, -0.548) ( 0.00, 0.01, 0.03) -178: vdw ( -0.555, 0.208, -0.096) ( -0.555, 0.208, -0.096) ( 0.00, 0.00, 0.00) -178: electro ( 0.157, 0.896, 0.769) ( 0.157, 0.896, 0.769) ( 0.00, 0.00, 0.00) -178: 17 ( 71.455, 185.399, 120.770) ( 71.462, 185.421, 120.779) ( 0.01, 0.01, 0.01) -178: bond (-22.457, 185.029, 106.355) (-22.456, 185.051, 106.363) ( 0.01, 0.01, 0.01) -178: angle ( 88.062, -0.258, 19.043) ( 88.067, -0.258, 19.043) ( 0.01, 0.00, 0.00) -178: torsion ( 0.626, 1.802, -3.004) ( 0.626, 1.802, -3.003) ( 0.00, 0.01, 0.02) -178: vdw ( -0.029, -0.116, -2.337) ( -0.029, -0.116, -2.337) ( 0.00, 0.00, 0.00) -178: electro ( 5.254, -1.057, 0.713) ( 5.254, -1.057, 0.713) ( 0.00, 0.00, 0.00) -178: 18 (-95.247, -212.706, 45.184) (-95.241, -212.677, 45.186) ( 0.01, 0.01, 0.01) -178: bond ( 9.361, -210.545, 37.181) ( 9.362, -210.516, 37.183) ( 0.01, 0.01, 0.01) -178: angle (-100.474, -5.213, -4.217) (-100.469, -5.213, -4.217) ( 0.01, 0.00, 0.00) -178: torsion ( -0.174, 2.516, 14.287) ( -0.174, 2.516, 14.287) ( 0.00, 0.00, 0.00) -178: vdw ( 1.452, -0.345, -2.215) ( 1.452, -0.345, -2.215) ( 0.02, 0.00, 0.00) -178: electro ( -5.413, 0.881, 0.149) ( -5.413, 0.881, 0.149) ( 0.00, 0.00, 0.00) -178: 19 (-84.920, -114.935, -67.235) (-84.906, -114.922, -67.225) ( 0.02, 0.01, 0.01) -178: bond ( 31.603, -31.324, -25.273) ( 31.614, -31.314, -25.266) ( 0.03, 0.03, 0.03) -178: angle (-117.689, -84.412, -42.640) (-117.686, -84.410, -42.637) ( 0.00, 0.00, 0.01) -178: torsion ( -0.008, 0.089, -0.120) ( -0.008, 0.089, -0.120) ( 0.00, 0.00, 0.00) -178: vdw ( 1.174, 0.712, 0.799) ( 1.174, 0.712, 0.799) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (-48.107, -72.235, -69.589) (-48.093, -72.229, -69.574) ( 0.03, 0.01, 0.02) -178: bond (-37.263, 17.611, -41.184) (-37.252, 17.614, -41.170) ( 0.03, 0.02, 0.03) -178: angle (-10.876, -89.876, -28.612) (-10.874, -89.872, -28.611) ( 0.02, 0.00, 0.01) -178: torsion ( -0.096, -0.011, 0.083) ( -0.096, -0.011, 0.083) ( 0.00, 0.00, 0.00) -178: vdw ( 0.129, 0.040, 0.124) ( 0.129, 0.040, 0.124) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (-41.116, -95.064, -44.322) (-41.105, -95.050, -44.310) ( 0.03, 0.01, 0.03) -178: bond (-30.031, -36.047, 31.516) (-30.023, -36.035, 31.525) ( 0.03, 0.03, 0.03) -178: angle ( -8.296, -60.639, -77.213) ( -8.293, -60.637, -77.210) ( 0.03, 0.00, 0.00) -178: torsion ( 0.117, -0.076, 0.025) ( 0.117, -0.076, 0.025) ( 0.00, 0.00, 0.00) -178: vdw ( -2.906, 1.698, 1.350) ( -2.905, 1.698, 1.350) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 ( 48.033, 132.616, -33.392) ( 48.055, 132.620, -33.383) ( 0.05, 0.00, 0.03) -178: bond ( 52.153, 0.195, -26.552) ( 52.176, 0.195, -26.546) ( 0.04, 0.01, 0.02) -178: angle ( -4.570, 133.610, -8.002) ( -4.569, 133.613, -7.999) ( 0.02, 0.00, 0.03) -178: torsion ( -0.007, 0.002, -0.014) ( -0.007, 0.002, -0.014) ( 0.00, 0.00, 0.00) -178: vdw ( 0.456, -1.191, 1.177) ( 0.456, -1.191, 1.177) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 67.190, 61.826, 20.295) ( 67.195, 61.834, 20.318) ( 0.01, 0.01, 0.11) -178: bond ( 10.644, 23.335, 49.973) ( 10.645, 23.340, 49.996) ( 0.01, 0.02, 0.04) -178: angle ( 56.121, 38.461, -29.908) ( 56.125, 38.464, -29.907) ( 0.01, 0.01, 0.00) -178: torsion ( -0.016, 0.008, -0.000) ( -0.016, 0.008, -0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.441, 0.023, 0.229) ( 0.442, 0.023, 0.229) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 ( 96.003, 97.427, -55.295) ( 96.013, 97.441, -55.284) ( 0.01, 0.02, 0.02) -178: bond (-24.478, 34.857, -28.158) (-24.471, 34.870, -28.149) ( 0.03, 0.04, 0.03) -178: angle (121.516, 63.126, -27.444) (121.519, 63.128, -27.442) ( 0.00, 0.00, 0.01) -178: torsion ( -0.027, 0.017, 0.045) ( -0.027, 0.017, 0.045) ( 0.00, 0.00, 0.00) -178: vdw ( -1.008, -0.574, 0.262) ( -1.008, -0.574, 0.262) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 16 # gradients -178: ok 17 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (763.591, 211.175, -129.938) (763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, 208.396, -131.774) (760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, 0.202, -0.114) ( -0.445, 0.212, -0.107) ( 0.38, 0.20, 0.07) -178: torsion ( -0.043, 0.042, 0.071) ( -0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, 2.535, 1.878) ( 3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( -0.090, 681.819, -423.091) ( -0.000, 681.921, -423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, 677.006, -423.243) ( 0.000, 677.098, -423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, 0.072, -0.295) ( -0.000, 0.082, -0.291) ( 0.01, 0.07, 0.12) -178: torsion ( -0.001, -0.016, -0.052) ( -0.000, -0.015, -0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, 4.757, 0.499) ( 0.000, 4.757, 0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( -0.090, -682.022, -423.091) ( -0.000, -681.921, -423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, -677.189, -423.243) ( 0.000, -677.098, -423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, -0.091, -0.295) ( -0.000, -0.082, -0.291) ( 0.01, 0.09, 0.12) -178: torsion ( -0.001, 0.015, -0.052) ( 0.000, 0.015, -0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, -4.757, 0.499) ( -0.000, -4.757, 0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (763.591, -211.337, -129.938) (763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, -208.536, -131.774) (760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, -0.222, -0.114) ( -0.445, -0.212, -0.107) ( 0.38, 0.22, 0.07) -178: torsion ( -0.043, -0.044, 0.071) ( -0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, -2.535, 1.878) ( 3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-341.903, 475.989, -552.554) (-341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, 473.237, -551.537) (-337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, 0.489, 0.094) ( -0.035, 0.499, 0.101) ( 0.03, 0.50, 0.06) -178: torsion ( 0.040, 0.033, -0.048) ( 0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, 2.230, -1.064) ( -4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-341.903, -476.173, -552.554) (-341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, -473.399, -551.537) (-337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, -0.509, 0.094) ( -0.035, -0.499, 0.101) ( 0.03, 0.52, 0.06) -178: torsion ( 0.040, -0.034, -0.048) ( 0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, -2.230, -1.064) ( -4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-763.780, 211.175, -129.938) (-763.686, 211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, 208.396, -131.774) (-760.571, 208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, 0.202, -0.114) ( 0.445, 0.212, -0.107) ( 0.37, 0.20, 0.07) -178: torsion ( 0.042, 0.042, 0.071) ( 0.042, 0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, 2.535, 1.878) ( -3.603, 2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-763.780, -211.337, -129.938) (-763.686, -211.256, -129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, -208.536, -131.774) (-760.571, -208.466, -131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, -0.222, -0.114) ( 0.445, -0.212, -0.107) ( 0.37, 0.22, 0.07) -178: torsion ( 0.042, -0.044, 0.071) ( 0.042, -0.043, 0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, -2.535, 1.878) ( -3.603, -2.535, 1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (475.989, 552.444, 341.770) (476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, 551.443, 337.686) (473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, -0.107, 0.027) ( 0.499, -0.101, 0.035) ( 0.50, 0.07, 0.02) -178: torsion ( 0.033, 0.045, -0.041) ( 0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, 1.064, 4.099) ( 2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (129.863, 763.591, 211.175) (129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, 760.485, 208.396) (131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, -0.453, 0.202) ( 0.107, -0.445, 0.212) ( 0.06, 0.38, 0.20) -178: torsion ( -0.074, -0.043, 0.042) ( -0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, 3.603, 2.535) ( -1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (129.863, -763.780, 211.175) (129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, -760.656, 208.396) (131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, 0.436, 0.202) ( 0.107, 0.445, 0.212) ( 0.06, 0.37, 0.20) -178: torsion ( -0.074, 0.042, 0.042) ( -0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, -3.603, 2.535) ( -1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (475.989, -552.554, 341.770) (476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, -551.537, 337.686) (473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, 0.094, 0.027) ( 0.499, 0.101, 0.035) ( 0.50, 0.06, 0.02) -178: torsion ( 0.033, -0.048, -0.041) ( 0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, -1.064, 4.099) ( 2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (552.444, -341.903, -476.173) (552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, -337.801, -473.399) (551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, -0.043, -0.509) ( -0.101, -0.035, -0.499) ( 0.07, 0.03, 0.52) -178: torsion ( 0.045, 0.040, -0.034) ( 0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, -4.099, -2.230) ( 1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (-211.337, 129.863, -763.780) (-211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, 131.714, -760.656) (-208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, 0.101, 0.436) ( -0.212, 0.107, 0.445) ( 0.22, 0.06, 0.37) -178: torsion ( -0.044, -0.074, 0.042) ( -0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, -1.879, -3.603) ( -2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (552.444, -341.903, 475.989) (552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, -337.801, 473.237) (551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, -0.043, 0.489) ( -0.101, -0.035, 0.499) ( 0.07, 0.03, 0.50) -178: torsion ( 0.045, 0.040, 0.033) ( 0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, -4.099, 2.230) ( 1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 (-682.022, 423.048, -0.090) (-681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (-677.189, 423.212, -0.078) (-677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) -178: angle ( -0.091, 0.287, -0.011) ( -0.082, 0.291, 0.000) ( 0.09, 0.11, 0.01) -178: torsion ( 0.015, 0.048, -0.001) ( 0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( -4.757, -0.499, -0.000) ( -4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (341.770, -476.173, -552.554) (341.837, -476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, -473.399, -551.537) (337.743, -473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, -0.509, 0.094) ( 0.035, -0.499, 0.101) ( 0.02, 0.52, 0.06) -178: torsion ( -0.041, -0.034, -0.048) ( -0.041, -0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, -2.230, -1.064) ( 4.099, -2.230, -1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-476.173, 552.444, 341.770) (-476.081, 552.499, 341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, 551.443, 337.686) (-473.318, 551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, -0.107, 0.027) ( -0.499, -0.101, 0.035) ( 0.52, 0.07, 0.02) -178: torsion ( -0.034, 0.045, -0.041) ( -0.034, 0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( -2.230, 1.064, 4.099) ( -2.230, 1.064, 4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 (-211.337, 129.863, 763.591) (-211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, 131.714, 760.485) (-208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, 0.101, -0.453) ( -0.212, 0.107, -0.445) ( 0.22, 0.06, 0.38) -178: torsion ( -0.044, -0.074, -0.043) ( -0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, -1.879, 3.603) ( -2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (211.175, 129.863, -763.780) (211.256, 129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, 131.714, -760.656) (208.466, 131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, 0.101, 0.436) ( 0.212, 0.107, 0.445) ( 0.20, 0.06, 0.37) -178: torsion ( 0.042, -0.074, 0.042) ( 0.043, -0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, -1.879, -3.603) ( 2.535, -1.878, -3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (341.770, 475.989, -552.554) (341.837, 476.081, -552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, 473.237, -551.537) (337.743, 473.318, -551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, 0.489, 0.094) ( 0.035, 0.499, 0.101) ( 0.02, 0.50, 0.06) -178: torsion ( -0.041, 0.033, -0.048) ( -0.041, 0.034, -0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, 2.230, -1.064) ( 4.099, 2.230, -1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (423.048, -0.090, 681.819) (423.070, -0.000, 681.921) ( 0.01, 0.82, 0.01) -178: bond (423.212, -0.078, 677.006) (423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) -178: angle ( 0.287, -0.011, 0.072) ( 0.291, -0.000, 0.082) ( 0.11, 0.01, 0.07) -178: torsion ( 0.048, -0.001, -0.016) ( 0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) -178: vdw ( -0.499, -0.000, 4.757) ( -0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (552.444, 341.770, -476.173) (552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, 337.686, -473.399) (551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, 0.027, -0.509) ( -0.101, 0.035, -0.499) ( 0.07, 0.02, 0.52) -178: torsion ( 0.045, -0.041, -0.034) ( 0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, 4.099, -2.230) ( 1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-129.938, -763.780, 211.175) (-129.900, -763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, -760.656, 208.396) (-131.744, -760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, 0.436, 0.202) ( -0.107, 0.445, 0.212) ( 0.07, 0.37, 0.20) -178: torsion ( 0.071, 0.042, 0.042) ( 0.072, 0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, -3.603, 2.535) ( 1.878, -3.603, 2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-211.337, -129.938, -763.780) (-211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, -131.774, -760.656) (-208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, -0.114, 0.436) ( -0.212, -0.107, 0.445) ( 0.22, 0.07, 0.37) -178: torsion ( -0.044, 0.071, 0.042) ( -0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, 1.878, -3.603) ( -2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (-476.173, -552.554, 341.770) (-476.081, -552.499, 341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, -551.537, 337.686) (-473.318, -551.490, 337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, 0.094, 0.027) ( -0.499, 0.101, 0.035) ( 0.52, 0.06, 0.02) -178: torsion ( -0.034, -0.048, -0.041) ( -0.034, -0.046, -0.041) ( 0.00, 0.01, 0.00) -178: vdw ( -2.230, -1.064, 4.099) ( -2.230, -1.064, 4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (552.444, 341.770, 475.989) (552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (551.443, 337.686, 473.237) (551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( -0.107, 0.027, 0.489) ( -0.101, 0.035, 0.499) ( 0.07, 0.02, 0.50) -178: torsion ( 0.045, -0.041, 0.033) ( 0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( 1.064, 4.099, 2.230) ( 1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-682.022, -423.091, -0.090) (-681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (-677.189, -423.243, -0.078) (-677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) -178: angle ( -0.091, -0.295, -0.011) ( -0.082, -0.291, 0.000) ( 0.09, 0.12, 0.01) -178: torsion ( 0.015, -0.052, -0.001) ( 0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( -4.757, 0.499, -0.000) ( -4.757, 0.499, -0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 (211.175, -129.938, -763.780) (211.256, -129.900, -763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, -131.774, -760.656) (208.466, -131.744, -760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, -0.114, 0.436) ( 0.212, -0.107, 0.445) ( 0.20, 0.07, 0.37) -178: torsion ( 0.042, 0.071, 0.042) ( 0.043, 0.072, 0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, 1.878, -3.603) ( 2.535, 1.878, -3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 (681.819, 423.048, -0.090) (681.921, 423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (677.006, 423.212, -0.078) (677.098, 423.228, 0.000) ( 0.01, 0.00, 0.61) -178: angle ( 0.072, 0.287, -0.011) ( 0.082, 0.291, 0.000) ( 0.07, 0.11, 0.01) -178: torsion ( -0.016, 0.048, -0.001) ( -0.015, 0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( 4.757, -0.499, -0.000) ( 4.757, -0.499, -0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (423.048, -0.090, -682.022) (423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) -178: bond (423.212, -0.078, -677.189) (423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) -178: angle ( 0.287, -0.011, -0.091) ( 0.291, 0.000, -0.082) ( 0.11, 0.01, 0.09) -178: torsion ( 0.048, -0.001, 0.015) ( 0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) -178: vdw ( -0.499, -0.000, -4.757) ( -0.499, -0.000, -4.757) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 (-129.938, 763.591, 211.175) (-129.900, 763.686, 211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, 760.485, 208.396) (-131.744, 760.571, 208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, -0.453, 0.202) ( -0.107, -0.445, 0.212) ( 0.07, 0.38, 0.20) -178: torsion ( 0.071, -0.043, 0.042) ( 0.072, -0.042, 0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, 3.603, 2.535) ( 1.878, 3.603, 2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 (-211.337, -129.938, 763.591) (-211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (-208.536, -131.774, 760.485) (-208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( -0.222, -0.114, -0.453) ( -0.212, -0.107, -0.445) ( 0.22, 0.07, 0.38) -178: torsion ( -0.044, 0.071, -0.043) ( -0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( -2.535, 1.878, 3.603) ( -2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 (681.819, -423.091, -0.090) (681.921, -423.070, 0.000) ( 0.01, 0.01, 0.82) -178: bond (677.006, -423.243, -0.078) (677.098, -423.228, 0.000) ( 0.01, 0.00, 0.61) -178: angle ( 0.072, -0.295, -0.011) ( 0.082, -0.291, 0.000) ( 0.07, 0.12, 0.01) -178: torsion ( -0.016, -0.052, -0.001) ( -0.015, -0.050, 0.000) ( 0.00, 0.01, 0.00) -178: vdw ( 4.757, 0.499, -0.000) ( 4.757, 0.499, 0.000) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 (-552.554, 341.770, -476.173) (-552.499, 341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, 337.686, -473.399) (-551.490, 337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, 0.027, -0.509) ( 0.101, 0.035, -0.499) ( 0.06, 0.02, 0.52) -178: torsion ( -0.048, -0.041, -0.034) ( -0.046, -0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, 4.099, -2.230) ( -1.064, 4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 (-552.554, 341.770, 475.989) (-552.499, 341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, 337.686, 473.237) (-551.490, 337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, 0.027, 0.489) ( 0.101, 0.035, 0.499) ( 0.06, 0.02, 0.50) -178: torsion ( -0.048, -0.041, 0.033) ( -0.046, -0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, 4.099, 2.230) ( -1.064, 4.099, 2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 (-423.091, -0.090, 681.819) (-423.070, 0.000, 681.921) ( 0.01, 0.82, 0.01) -178: bond (-423.243, -0.078, 677.006) (-423.228, 0.000, 677.098) ( 0.00, 0.61, 0.01) -178: angle ( -0.295, -0.011, 0.072) ( -0.291, 0.000, 0.082) ( 0.12, 0.01, 0.07) -178: torsion ( -0.052, -0.001, -0.016) ( -0.050, 0.000, -0.015) ( 0.01, 0.00, 0.00) -178: vdw ( 0.499, -0.000, 4.757) ( 0.499, 0.000, 4.757) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 (-552.554, -341.903, -476.173) (-552.499, -341.837, -476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, -337.801, -473.399) (-551.490, -337.743, -473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, -0.043, -0.509) ( 0.101, -0.035, -0.499) ( 0.06, 0.03, 0.52) -178: torsion ( -0.048, 0.040, -0.034) ( -0.046, 0.041, -0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, -4.099, -2.230) ( -1.064, -4.099, -2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-552.554, -341.903, 475.989) (-552.499, -341.837, 476.081) ( 0.01, 0.02, 0.02) -178: bond (-551.537, -337.801, 473.237) (-551.490, -337.743, 473.318) ( 0.01, 0.02, 0.02) -178: angle ( 0.094, -0.043, 0.489) ( 0.101, -0.035, 0.499) ( 0.06, 0.03, 0.50) -178: torsion ( -0.048, 0.040, 0.033) ( -0.046, 0.041, 0.034) ( 0.01, 0.00, 0.00) -178: vdw ( -1.064, -4.099, 2.230) ( -1.064, -4.099, 2.230) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 40 (211.175, -129.938, 763.591) (211.256, -129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, -131.774, 760.485) (208.466, -131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, -0.114, -0.453) ( 0.212, -0.107, -0.445) ( 0.20, 0.07, 0.38) -178: torsion ( 0.042, 0.071, -0.043) ( 0.043, 0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, 1.878, 3.603) ( 2.535, 1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 (-476.173, -552.554, -341.903) (-476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, -551.537, -337.801) (-473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, 0.094, -0.043) ( -0.499, 0.101, -0.035) ( 0.52, 0.06, 0.03) -178: torsion ( -0.034, -0.048, 0.040) ( -0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( -2.230, -1.064, -4.099) ( -2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 (-763.780, 211.175, 129.863) (-763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, 208.396, 131.714) (-760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, 0.202, 0.101) ( 0.445, 0.212, 0.107) ( 0.37, 0.20, 0.06) -178: torsion ( 0.042, 0.042, -0.074) ( 0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, 2.535, -1.879) ( -3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 43 (475.989, -552.554, -341.903) (476.081, -552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, -551.537, -337.801) (473.318, -551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, 0.094, -0.043) ( 0.499, 0.101, -0.035) ( 0.50, 0.06, 0.03) -178: torsion ( 0.033, -0.048, 0.040) ( 0.034, -0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, -1.064, -4.099) ( 2.230, -1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 44 (129.863, 763.591, -211.337) (129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, 760.485, -208.536) (131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, -0.453, -0.222) ( 0.107, -0.445, -0.212) ( 0.06, 0.38, 0.22) -178: torsion ( -0.074, -0.043, -0.044) ( -0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, 3.603, -2.535) ( -1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 45 (-129.938, 763.591, -211.337) (-129.900, 763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, 760.485, -208.536) (-131.744, 760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, -0.453, -0.222) ( -0.107, -0.445, -0.212) ( 0.07, 0.38, 0.22) -178: torsion ( 0.071, -0.043, -0.044) ( 0.072, -0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, 3.603, -2.535) ( 1.878, 3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 46 (129.863, -763.780, -211.337) (129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (131.714, -760.656, -208.536) (131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( 0.101, 0.436, -0.222) ( 0.107, 0.445, -0.212) ( 0.06, 0.37, 0.22) -178: torsion ( -0.074, 0.042, -0.044) ( -0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( -1.879, -3.603, -2.535) ( -1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 47 (-341.903, -476.173, 552.444) (-341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, -473.399, 551.443) (-337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, -0.509, -0.107) ( -0.035, -0.499, -0.101) ( 0.03, 0.52, 0.07) -178: torsion ( 0.040, -0.034, 0.045) ( 0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, -2.230, 1.064) ( -4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 48 (-423.091, -0.090, -682.022) (-423.070, -0.000, -681.921) ( 0.01, 0.82, 0.01) -178: bond (-423.243, -0.078, -677.189) (-423.228, 0.000, -677.098) ( 0.00, 0.61, 0.01) -178: angle ( -0.295, -0.011, -0.091) ( -0.291, 0.000, -0.082) ( 0.12, 0.01, 0.09) -178: torsion ( -0.052, -0.001, 0.015) ( -0.050, -0.000, 0.015) ( 0.01, 0.00, 0.00) -178: vdw ( 0.499, -0.000, -4.757) ( 0.499, 0.000, -4.757) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 49 (211.175, 129.863, 763.591) (211.256, 129.900, 763.686) ( 0.04, 0.03, 0.01) -178: bond (208.396, 131.714, 760.485) (208.466, 131.744, 760.571) ( 0.03, 0.02, 0.01) -178: angle ( 0.202, 0.101, -0.453) ( 0.212, 0.107, -0.445) ( 0.20, 0.06, 0.38) -178: torsion ( 0.042, -0.074, -0.043) ( 0.043, -0.072, -0.042) ( 0.00, 0.01, 0.00) -178: vdw ( 2.535, -1.879, 3.603) ( 2.535, -1.878, 3.603) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 50 (-476.173, 552.444, -341.903) (-476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (-473.399, 551.443, -337.801) (-473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( -0.509, -0.107, -0.043) ( -0.499, -0.101, -0.035) ( 0.52, 0.07, 0.03) -178: torsion ( -0.034, 0.045, 0.040) ( -0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( -2.230, 1.064, -4.099) ( -2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 (-129.938, -763.780, -211.337) (-129.900, -763.686, -211.256) ( 0.03, 0.01, 0.04) -178: bond (-131.774, -760.656, -208.536) (-131.744, -760.571, -208.466) ( 0.02, 0.01, 0.03) -178: angle ( -0.114, 0.436, -0.222) ( -0.107, 0.445, -0.212) ( 0.07, 0.37, 0.22) -178: torsion ( 0.071, 0.042, -0.044) ( 0.072, 0.042, -0.043) ( 0.01, 0.00, 0.00) -178: vdw ( 1.878, -3.603, -2.535) ( 1.878, -3.603, -2.535) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (341.770, -476.173, 552.444) (341.837, -476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, -473.399, 551.443) (337.743, -473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, -0.509, -0.107) ( 0.035, -0.499, -0.101) ( 0.02, 0.52, 0.07) -178: torsion ( -0.041, -0.034, 0.045) ( -0.041, -0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, -2.230, 1.064) ( 4.099, -2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 (763.591, 211.175, 129.863) (763.686, 211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, 208.396, 131.714) (760.571, 208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, 0.202, 0.101) ( -0.445, 0.212, 0.107) ( 0.38, 0.20, 0.06) -178: torsion ( -0.043, 0.042, -0.074) ( -0.042, 0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, 2.535, -1.879) ( 3.603, 2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 54 ( -0.090, 681.819, 423.048) ( 0.000, 681.921, 423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, 677.006, 423.212) ( 0.000, 677.098, 423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, 0.072, 0.287) ( 0.000, 0.082, 0.291) ( 0.01, 0.07, 0.11) -178: torsion ( -0.001, -0.016, 0.048) ( 0.000, -0.015, 0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, 4.757, -0.499) ( -0.000, 4.757, -0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 (341.770, 475.989, 552.444) (341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (337.686, 473.237, 551.443) (337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( 0.027, 0.489, -0.107) ( 0.035, 0.499, -0.101) ( 0.02, 0.50, 0.07) -178: torsion ( -0.041, 0.033, 0.045) ( -0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( 4.099, 2.230, 1.064) ( 4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 (-341.903, 475.989, 552.444) (-341.837, 476.081, 552.499) ( 0.02, 0.02, 0.01) -178: bond (-337.801, 473.237, 551.443) (-337.743, 473.318, 551.490) ( 0.02, 0.02, 0.01) -178: angle ( -0.043, 0.489, -0.107) ( -0.035, 0.499, -0.101) ( 0.03, 0.50, 0.07) -178: torsion ( 0.040, 0.033, 0.045) ( 0.041, 0.034, 0.046) ( 0.00, 0.00, 0.01) -178: vdw ( -4.099, 2.230, 1.064) ( -4.099, 2.230, 1.064) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 57 (475.989, 552.444, -341.903) (476.081, 552.499, -341.837) ( 0.02, 0.01, 0.02) -178: bond (473.237, 551.443, -337.801) (473.318, 551.490, -337.743) ( 0.02, 0.01, 0.02) -178: angle ( 0.489, -0.107, -0.043) ( 0.499, -0.101, -0.035) ( 0.50, 0.07, 0.03) -178: torsion ( 0.033, 0.045, 0.040) ( 0.034, 0.046, 0.041) ( 0.00, 0.01, 0.00) -178: vdw ( 2.230, 1.064, -4.099) ( 2.230, 1.064, -4.099) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 (-763.780, -211.337, 129.863) (-763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (-760.656, -208.536, 131.714) (-760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( 0.436, -0.222, 0.101) ( 0.445, -0.212, 0.107) ( 0.37, 0.22, 0.06) -178: torsion ( 0.042, -0.044, -0.074) ( 0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( -3.603, -2.535, -1.879) ( -3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 (763.591, -211.337, 129.863) (763.686, -211.256, 129.900) ( 0.01, 0.04, 0.03) -178: bond (760.485, -208.536, 131.714) (760.571, -208.466, 131.744) ( 0.01, 0.03, 0.02) -178: angle ( -0.453, -0.222, 0.101) ( -0.445, -0.212, 0.107) ( 0.38, 0.22, 0.06) -178: torsion ( -0.043, -0.044, -0.074) ( -0.042, -0.043, -0.072) ( 0.00, 0.00, 0.01) -178: vdw ( 3.603, -2.535, -1.879) ( 3.603, -2.535, -1.878) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 ( -0.090, -682.022, 423.048) ( 0.000, -681.921, 423.070) ( 0.82, 0.01, 0.01) -178: bond ( -0.078, -677.189, 423.212) ( 0.000, -677.098, 423.228) ( 0.61, 0.01, 0.00) -178: angle ( -0.011, -0.091, 0.287) ( 0.000, -0.082, 0.291) ( 0.01, 0.09, 0.11) -178: torsion ( -0.001, 0.015, 0.048) ( 0.000, 0.015, 0.050) ( 0.00, 0.00, 0.01) -178: vdw ( -0.000, -4.757, -0.499) ( 0.000, -4.757, -0.499) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 18 # gradients -178: ok 19 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-26.365, -6.735, -0.035) (-26.271, -6.630, -0.032) ( 0.36, 1.56, 0.01) -178: bond (-51.407, -21.524, -0.453) (-51.328, -21.431, -0.453) ( 0.15, 0.43, 0.00) -178: angle ( 28.516, 23.010, 2.629) ( 28.532, 23.022, 2.628) ( 0.05, 0.05, 0.02) -178: torsion ( 0.028, 0.027, -2.311) ( 0.028, 0.027, -2.306) ( 0.00, 0.00, 0.18) -178: vdw ( -3.503, -8.248, 0.099) ( -3.503, -8.248, 0.099) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( 42.577, 18.173, 0.053) ( 42.671, 18.274, 0.057) ( 0.22, 0.56, 0.02) -178: bond ( 79.259, -24.256, -0.982) ( 79.338, -24.166, -0.981) ( 0.10, 0.37, 0.03) -178: angle (-31.061, 47.195, 3.394) (-31.046, 47.207, 3.394) ( 0.05, 0.02, 0.01) -178: torsion ( -0.034, 0.018, -1.739) ( -0.034, 0.018, -1.736) ( 0.00, 0.00, 0.20) -178: vdw ( -5.588, -4.785, -0.620) ( -5.587, -4.784, -0.620) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (1481.239, -10.907, -17.547) (1481.306, -10.812, -17.538) ( 0.00, 0.88, 0.05) -178: bond (1482.386, 49.293, -17.062) (1482.436, 49.379, -17.056) ( 0.00, 0.17, 0.03) -178: angle ( -3.766, -60.057, -0.119) ( -3.750, -60.047, -0.117) ( 0.43, 0.02, 0.02) -178: torsion ( 0.015, -0.012, -0.359) ( 0.015, -0.012, -0.357) ( 0.00, 0.00, 0.09) -178: vdw ( 2.605, -0.132, -0.008) ( 2.605, -0.132, -0.008) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (218.197, 351.442, -5.584) (218.285, 351.514, -5.579) ( 0.04, 0.02, 0.09) -178: bond (156.798, 315.167, -4.502) (156.875, 315.223, -4.500) ( 0.05, 0.02, 0.06) -178: angle ( 55.844, 32.080, -0.601) ( 55.856, 32.094, -0.601) ( 0.02, 0.05, 0.00) -178: torsion ( -0.002, -0.005, 0.943) ( -0.002, -0.005, 0.946) ( 0.00, 0.00, 0.24) -178: vdw ( 5.556, 4.201, -1.424) ( 5.556, 4.201, -1.424) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-203.363, -391.514, -1.242) (-203.352, -391.496, -1.239) ( 0.01, 0.00, 0.19) -178: bond (-224.009, -386.559, 5.182) (-224.002, -386.542, 5.184) ( 0.00, 0.00, 0.04) -178: angle ( -4.111, 2.380, 0.062) ( -4.107, 2.381, 0.062) ( 0.08, 0.05, 0.00) -178: torsion ( 0.004, 0.005, 0.542) ( 0.004, 0.005, 0.542) ( 0.00, 0.00, 0.03) -178: vdw ( 24.753, -7.340, -7.027) ( 24.754, -7.340, -7.027) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-745.376, 1325.888, -16.743) (-745.286, 1325.961, -16.734) ( 0.01, 0.01, 0.06) -178: bond (-680.841, 1288.888, -17.462) (-680.761, 1288.945, -17.456) ( 0.01, 0.00, 0.03) -178: angle (-62.286, 33.325, 2.422) (-62.276, 33.341, 2.424) ( 0.02, 0.05, 0.06) -178: torsion ( -0.001, -0.005, -1.701) ( -0.001, -0.005, -1.699) ( 0.00, 0.00, 0.14) -178: vdw ( -2.248, 3.679, -0.003) ( -2.248, 3.679, -0.003) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-379.576, -9.468, -4.080) (-379.510, -9.372, -4.075) ( 0.02, 1.02, 0.12) -178: bond (-388.385, 67.010, -2.879) (-388.333, 67.095, -2.877) ( 0.01, 0.13, 0.08) -178: angle ( 9.372, -71.185, -1.456) ( 9.385, -71.173, -1.456) ( 0.14, 0.02, 0.03) -178: torsion ( -0.012, -0.012, 1.120) ( -0.012, -0.012, 1.123) ( 0.00, 0.00, 0.27) -178: vdw ( -0.551, -5.281, -0.866) ( -0.550, -5.281, -0.866) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (437.367, -12.590, 0.525) (437.388, -12.583, 0.527) ( 0.00, 0.06, 0.12) -178: bond (440.100, -5.846, 2.920) (440.121, -5.844, 2.922) ( 0.00, 0.03, 0.06) -178: angle ( 0.050, 3.730, -0.126) ( 0.050, 3.734, -0.126) ( 0.00, 0.12, 0.00) -178: torsion ( -0.001, 0.001, 0.156) ( -0.001, 0.001, 0.157) ( 0.00, 0.00, 0.01) -178: vdw ( -2.782, -10.475, -2.426) ( -2.782, -10.474, -2.426) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-1298.501, -414.353, -25.601) (-1298.426, -414.267, -25.591) ( 0.01, 0.02, 0.04) -178: bond (-1389.179, -512.381, -26.576) (-1389.117, -512.307, -26.570) ( 0.00, 0.01, 0.02) -178: angle ( 90.035, 97.583, 1.312) ( 90.048, 97.595, 1.314) ( 0.02, 0.01, 0.15) -178: torsion ( -0.002, 0.019, -0.340) ( -0.002, 0.019, -0.338) ( 0.00, 0.00, 0.08) -178: vdw ( 0.645, 0.427, 0.003) ( 0.645, 0.427, 0.003) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (-172.645, 75.624, 0.228) (-172.591, 75.695, 0.232) ( 0.03, 0.09, 0.08) -178: bond (-98.169, 9.837, 0.225) (-98.126, 9.903, 0.225) ( 0.04, 0.68, 0.01) -178: angle (-68.504, 69.057, -0.619) (-68.494, 69.061, -0.617) ( 0.02, 0.01, 0.11) -178: torsion ( 0.018, -0.014, 1.257) ( 0.018, -0.014, 1.258) ( 0.00, 0.00, 0.09) -178: vdw ( -5.989, -3.255, -0.635) ( -5.989, -3.255, -0.635) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 ( -1.370, -112.984, -1.408) ( -1.281, -112.907, -1.405) ( 6.45, 0.07, 0.18) -178: bond ( 10.704, 61.334, 0.663) ( 10.779, 61.399, 0.664) ( 0.70, 0.10, 0.05) -178: angle (-16.150, -176.774, -2.413) (-16.137, -176.761, -2.413) ( 0.08, 0.01, 0.01) -178: torsion ( -0.004, -0.005, 0.241) ( -0.004, -0.005, 0.243) ( 0.00, 0.00, 0.05) -178: vdw ( 4.081, 2.460, 0.102) ( 4.081, 2.460, 0.102) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (1511.671, 514.801, 32.839) (1511.714, 514.855, 32.892) ( 0.00, 0.01, 0.16) -178: bond (1515.153, 517.997, 31.429) (1515.184, 518.038, 31.470) ( 0.00, 0.01, 0.13) -178: angle ( -2.913, -1.712, 0.561) ( -2.901, -1.699, 0.572) ( 0.43, 0.76, 0.58) -178: torsion ( -0.009, -0.018, 0.871) ( -0.009, -0.018, 0.871) ( 0.00, 0.00, 0.03) -178: vdw ( -0.560, -1.465, -0.022) ( -0.560, -1.465, -0.022) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-1597.410, -19.629, 16.286) (-1597.368, -19.574, 16.339) ( 0.00, 0.28, 0.32) -178: bond (-1606.438, -16.395, 16.722) (-1606.408, -16.353, 16.764) ( 0.00, 0.25, 0.25) -178: angle ( 6.182, 1.035, -0.764) ( 6.194, 1.048, -0.753) ( 0.20, 1.27, 0.80) -178: torsion ( 0.004, 0.001, 0.323) ( 0.004, 0.001, 0.323) ( 0.00, 0.00, 0.01) -178: vdw ( 2.842, -4.270, 0.006) ( 2.843, -4.270, 0.006) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (767.883, -1400.424, 14.698) (767.935, -1400.378, 14.751) ( 0.01, 0.00, 0.36) -178: bond (773.726, -1413.341, 15.101) (773.765, -1413.308, 15.143) ( 0.01, 0.00, 0.28) -178: angle ( -2.491, 8.410, -1.096) ( -2.478, 8.422, -1.085) ( 0.52, 0.15, 0.96) -178: torsion ( -0.003, 0.007, 0.696) ( -0.003, 0.007, 0.696) ( 0.00, 0.00, 0.02) -178: vdw ( -3.349, 4.500, -0.003) ( -3.348, 4.501, -0.003) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 ( 2.573, 35.827, 0.685) ( 2.579, 35.856, 0.685) ( 0.23, 0.08, 0.03) -178: bond ( -0.167, 36.326, 0.800) ( -0.167, 36.355, 0.800) ( 0.00, 0.08, 0.01) -178: angle ( -1.606, 0.002, -0.444) ( -1.600, 0.002, -0.444) ( 0.35, 0.00, 0.01) -178: torsion ( 0.001, -0.006, 0.275) ( 0.001, -0.006, 0.276) ( 0.00, 0.00, 0.01) -178: vdw ( 4.345, -0.496, 0.053) ( 4.345, -0.496, 0.053) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( -5.358, -55.102, -3.092) ( -5.354, -55.074, -3.088) ( 0.06, 0.05, 0.13) -178: bond ( -0.905, -54.774, -2.312) ( -0.905, -54.746, -2.313) ( 0.02, 0.05, 0.01) -178: angle ( 2.713, -0.017, -0.653) ( 2.717, -0.017, -0.649) ( 0.12, 0.00, 0.27) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -7.166, -0.310, -0.127) ( -7.166, -0.310, -0.127) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (-23.805, 13.685, 42.227) (-23.797, 13.691, 42.247) ( 0.04, 0.04, 0.05) -178: bond (-23.472, 15.259, 41.413) (-23.466, 15.262, 41.432) ( 0.03, 0.02, 0.05) -178: angle ( 0.354, -0.124, 0.245) ( 0.356, -0.120, 0.246) ( 0.09, 0.04, 0.03) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -0.687, -1.450, 0.570) ( -0.687, -1.450, 0.570) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-26.013, 17.980, -45.828) (-26.004, 17.987, -45.809) ( 0.03, 0.04, 0.04) -178: bond (-25.679, 20.707, -44.275) (-25.673, 20.711, -44.257) ( 0.02, 0.02, 0.04) -178: angle ( 0.650, -0.562, -0.642) ( 0.653, -0.559, -0.640) ( 0.17, 0.19, 0.09) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -0.984, -2.165, -0.912) ( -0.984, -2.165, -0.912) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 18.649, 13.540, -51.805) ( 18.654, 13.545, -51.781) ( 0.03, 0.04, 0.05) -178: bond ( 17.904, 14.252, -51.223) ( 17.907, 14.254, -51.200) ( 0.01, 0.01, 0.05) -178: angle ( -0.297, 0.111, -0.072) ( -0.295, 0.115, -0.071) ( 0.09, 0.04, 0.00) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 1.042, -0.823, -0.511) ( 1.042, -0.823, -0.511) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 ( 26.856, -48.497, 14.020) ( 26.862, -48.474, 14.025) ( 0.02, 0.05, 0.04) -178: bond ( 19.705, -50.862, 13.120) ( 19.708, -50.840, 13.122) ( 0.02, 0.04, 0.01) -178: angle ( -4.217, -1.717, -0.326) ( -4.214, -1.717, -0.322) ( 0.07, 0.04, 0.13) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 11.368, 4.083, 1.226) ( 11.368, 4.083, 1.226) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 ( 26.291, 34.034, 41.064) ( 26.297, 34.049, 41.078) ( 0.02, 0.04, 0.04) -178: bond ( 19.193, 38.169, 38.169) ( 19.196, 38.181, 38.181) ( 0.01, 0.03, 0.03) -178: angle ( -1.707, 1.023, -0.171) ( -1.704, 1.026, -0.169) ( 0.17, 0.22, 0.04) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 8.805, -5.158, 3.066) ( 8.806, -5.158, 3.066) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-45.738, 8.622, 38.333) (-45.719, 8.625, 38.345) ( 0.04, 0.04, 0.03) -178: bond (-45.865, -2.697, 34.786) (-45.848, -2.697, 34.796) ( 0.04, 0.01, 0.03) -178: angle ( -0.123, -3.161, -0.408) ( -0.122, -3.158, -0.406) ( 0.02, 0.11, 0.11) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.251, 14.480, 3.955) ( 0.251, 14.480, 3.955) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 7.676, 59.393, 23.469) ( 7.690, 59.410, 23.476) ( 0.17, 0.03, 0.03) -178: bond ( 35.496, 42.507, 18.313) ( 35.506, 42.521, 18.315) ( 0.03, 0.03, 0.01) -178: angle ( 5.136, -3.971, -0.748) ( 5.138, -3.970, -0.744) ( 0.04, 0.04, 0.28) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw (-32.955, 20.858, 5.905) (-32.954, 20.858, 5.905) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-16.429, 12.100, -51.807) (-16.423, 12.105, -51.782) ( 0.04, 0.04, 0.05) -178: bond (-16.682, 10.967, -51.378) (-16.680, 10.968, -51.354) ( 0.01, 0.01, 0.05) -178: angle ( 0.190, 0.171, -0.026) ( 0.194, 0.174, -0.026) ( 0.07, 0.06, 0.00) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.063, 0.962, -0.403) ( 0.063, 0.962, -0.403) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 20 # gradients -178: ok 21 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-43.157, -57.858, -15.760) (-43.113, -57.813, -15.714) ( 0.10, 0.08, 0.29) -178: bond (-35.273, -59.048, -4.681) (-35.239, -59.012, -4.645) ( 0.10, 0.06, 0.77) -178: angle ( 2.958, -4.652, -6.413) ( 2.968, -4.643, -6.403) ( 0.35, 0.21, 0.15) -178: torsion (-10.119, 7.010, -5.676) (-10.119, 7.010, -5.676) ( 0.00, 0.00, 0.01) -178: vdw ( -0.723, -1.168, 1.011) ( -0.723, -1.168, 1.011) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-100.883, 87.937, 23.820) (-100.833, 87.984, 23.865) ( 0.05, 0.05, 0.19) -178: bond (-17.248, 54.348, -8.568) (-17.211, 54.384, -8.534) ( 0.21, 0.07, 0.40) -178: angle (-68.485, 29.034, 43.678) (-68.473, 29.044, 43.688) ( 0.02, 0.04, 0.02) -178: torsion (-12.304, 3.441, -6.010) (-12.304, 3.441, -6.009) ( 0.00, 0.01, 0.01) -178: vdw ( -2.845, 1.115, -5.280) ( -2.845, 1.115, -5.280) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 ( 83.272, 35.908, -40.149) ( 83.320, 35.955, -40.100) ( 0.06, 0.13, 0.12) -178: bond ( 87.746, -16.745, 66.765) ( 87.783, -16.709, 66.800) ( 0.04, 0.21, 0.05) -178: angle ( -1.809, 46.196, -96.218) ( -1.799, 46.206, -96.206) ( 0.56, 0.02, 0.01) -178: torsion ( 0.427, 6.068, -7.908) ( 0.427, 6.068, -7.908) ( 0.01, 0.01, 0.01) -178: vdw ( -3.092, 0.390, -2.787) ( -3.091, 0.390, -2.787) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 ( 89.504, -10.397, 77.576) ( 89.552, -10.348, 77.622) ( 0.05, 0.47, 0.06) -178: bond (123.465, 45.957, 9.509) (123.502, 45.993, 9.544) ( 0.03, 0.08, 0.38) -178: angle (-29.372, -47.675, 85.067) (-29.361, -47.662, 85.076) ( 0.04, 0.03, 0.01) -178: torsion ( -2.621, -5.704, -17.085) ( -2.620, -5.703, -17.083) ( 0.01, 0.01, 0.01) -178: vdw ( -1.968, -2.976, 0.085) ( -1.968, -2.976, 0.085) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-16.876, 120.283, -38.120) (-16.799, 120.339, -38.106) ( 0.46, 0.05, 0.03) -178: bond (-49.888, 112.320, -15.047) (-49.824, 112.364, -15.045) ( 0.13, 0.04, 0.02) -178: angle ( 29.879, 10.202, -44.047) ( 29.891, 10.213, -44.044) ( 0.04, 0.11, 0.01) -178: torsion ( 2.169, 4.373, 21.249) ( 2.169, 4.374, 21.256) ( 0.01, 0.01, 0.03) -178: vdw ( 0.964, -6.612, -0.274) ( 0.964, -6.612, -0.274) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-12.755, -8.547, 19.128) (-12.683, -8.491, 19.140) ( 0.56, 0.65, 0.07) -178: bond (-33.935, 21.618, -4.334) (-33.870, 21.663, -4.332) ( 0.19, 0.21, 0.04) -178: angle ( 18.512, -26.882, 13.525) ( 18.518, -26.871, 13.527) ( 0.03, 0.04, 0.01) -178: torsion ( -1.569, -1.258, 8.280) ( -1.569, -1.258, 8.289) ( 0.00, 0.02, 0.11) -178: vdw ( 3.877, -1.998, 1.768) ( 3.877, -1.997, 1.768) ( 0.00, 0.01, 0.00) -178: electro ( 0.360, -0.027, -0.111) ( 0.360, -0.027, -0.111) ( 0.00, 0.00, 0.00) -178: 7 ( 16.723, -19.158, -22.610) ( 16.771, -19.109, -22.565) ( 0.29, 0.25, 0.20) -178: bond (-40.310, 17.683, 2.533) (-40.275, 17.720, 2.569) ( 0.09, 0.21, 1.42) -178: angle ( 56.487, -28.902, -14.426) ( 56.499, -28.891, -14.419) ( 0.02, 0.04, 0.05) -178: torsion ( 0.746, -4.538, -14.758) ( 0.747, -4.538, -14.757) ( 0.02, 0.00, 0.01) -178: vdw ( -0.200, -3.401, 4.042) ( -0.200, -3.401, 4.043) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-77.334, 40.329, 40.858) (-77.286, 40.377, 40.905) ( 0.06, 0.12, 0.12) -178: bond (-39.454, 13.633, -79.926) (-39.418, 13.669, -79.890) ( 0.09, 0.26, 0.05) -178: angle (-37.693, 29.316, 117.397) (-37.682, 29.327, 117.407) ( 0.03, 0.04, 0.01) -178: torsion ( -2.457, -0.129, 5.851) ( -2.457, -0.129, 5.852) ( 0.02, 0.01, 0.02) -178: vdw ( 2.270, -2.491, -2.463) ( 2.271, -2.491, -2.463) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (-32.727, 72.726, -92.423) (-32.676, 72.773, -92.377) ( 0.15, 0.06, 0.05) -178: bond (-70.963, 69.134, -38.807) (-70.925, 69.169, -38.773) ( 0.05, 0.05, 0.09) -178: angle ( 35.155, 12.704, -44.465) ( 35.166, 12.715, -44.454) ( 0.03, 0.09, 0.02) -178: torsion ( 1.189, -6.727, -14.033) ( 1.189, -6.727, -14.032) ( 0.04, 0.01, 0.01) -178: vdw ( 1.893, -2.384, 4.882) ( 1.893, -2.384, 4.882) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 ( 44.464, -48.929, 61.410) ( 44.508, -48.879, 61.457) ( 0.10, 0.10, 0.08) -178: bond ( 67.926, 38.675, 8.425) ( 67.960, 38.713, 8.462) ( 0.05, 0.10, 0.44) -178: angle (-27.457, -76.524, 61.567) (-27.447, -76.512, 61.578) ( 0.04, 0.02, 0.02) -178: torsion ( -0.580, -7.062, -4.838) ( -0.580, -7.062, -4.838) ( 0.01, 0.00, 0.00) -178: vdw ( 4.575, -4.018, -3.745) ( 4.575, -4.018, -3.744) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 ( 38.280, 17.925, 3.568) ( 38.330, 17.968, 3.615) ( 0.13, 0.24, 1.30) -178: bond (-69.082, -10.191, -36.229) (-69.044, -10.157, -36.192) ( 0.05, 0.33, 0.10) -178: angle (107.978, 26.787, 34.426) (107.991, 26.797, 34.436) ( 0.01, 0.04, 0.03) -178: torsion ( -1.672, 4.500, 7.054) ( -1.673, 4.500, 7.054) ( 0.01, 0.00, 0.00) -178: vdw ( 1.056, -3.172, -1.683) ( 1.056, -3.172, -1.683) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-98.542, 74.045, 2.083) (-98.495, 74.097, 2.128) ( 0.05, 0.07, 2.18) -178: bond (-141.621, 186.409, 73.122) (-141.586, 186.449, 73.158) ( 0.02, 0.02, 0.05) -178: angle ( 34.325, -116.783, -77.784) ( 34.337, -116.772, -77.775) ( 0.03, 0.01, 0.01) -178: torsion ( 5.221, 5.365, 2.771) ( 5.221, 5.366, 2.771) ( 0.00, 0.01, 0.01) -178: vdw ( 3.533, -0.946, 3.974) ( 3.533, -0.946, 3.974) ( 0.00, 0.02, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 ( 36.346, -83.238, 61.357) ( 36.394, -83.190, 61.402) ( 0.13, 0.06, 0.07) -178: bond (147.059, -249.016, 46.400) (147.096, -248.980, 46.437) ( 0.03, 0.01, 0.08) -178: angle (-110.087, 158.572, 20.299) (-110.076, 158.583, 20.307) ( 0.01, 0.01, 0.04) -178: torsion ( -0.419, 7.923, -3.565) ( -0.419, 7.923, -3.565) ( 0.01, 0.01, 0.01) -178: vdw ( -0.207, -0.717, -1.777) ( -0.207, -0.717, -1.777) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (-48.694, -19.654, -22.015) (-48.645, -19.604, -21.969) ( 0.10, 0.25, 0.21) -178: bond (-177.197, 144.883, -85.836) (-177.159, 144.920, -85.800) ( 0.02, 0.03, 0.04) -178: angle (124.575, -165.352, 61.932) (124.586, -165.340, 61.941) ( 0.01, 0.01, 0.01) -178: torsion ( 3.993, -1.169, -0.328) ( 3.993, -1.169, -0.328) ( 0.01, 0.03, 0.02) -178: vdw ( -0.065, 1.984, 2.217) ( -0.065, 1.985, 2.217) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-71.792, -15.511, 1.596) (-71.745, -15.461, 1.641) ( 0.07, 0.32, 2.85) -178: bond ( 20.082, -185.807, 55.479) ( 20.118, -185.771, 55.516) ( 0.18, 0.02, 0.07) -178: angle (-91.970, 175.343, -54.362) (-91.959, 175.356, -54.354) ( 0.01, 0.01, 0.01) -178: torsion ( -3.370, 1.693, -3.891) ( -3.369, 1.694, -3.891) ( 0.01, 0.02, 0.02) -178: vdw ( 3.466, -6.740, 4.370) ( 3.466, -6.740, 4.370) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 51.385, -21.587, 21.356) ( 51.434, -21.539, 21.402) ( 0.10, 0.22, 0.21) -178: bond (-19.694, 121.030, -58.118) (-19.656, 121.065, -58.081) ( 0.19, 0.03, 0.06) -178: angle ( 69.837, -141.903, 61.310) ( 69.849, -141.891, 61.318) ( 0.02, 0.01, 0.01) -178: torsion ( 2.559, -0.466, 18.458) ( 2.560, -0.466, 18.459) ( 0.00, 0.02, 0.00) -178: vdw ( -1.318, -0.247, -0.294) ( -1.318, -0.247, -0.294) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (-10.253, -102.133, -51.010) (-10.207, -102.084, -50.966) ( 0.45, 0.05, 0.09) -178: bond (-28.447, -159.003, 29.684) (-28.413, -158.965, 29.719) ( 0.12, 0.02, 0.12) -178: angle ( 12.943, 52.128, -74.991) ( 12.954, 52.138, -74.982) ( 0.09, 0.02, 0.01) -178: torsion ( 3.356, 4.210, -5.951) ( 3.357, 4.210, -5.951) ( 0.01, 0.01, 0.01) -178: vdw ( 1.895, 0.533, 0.247) ( 1.895, 0.533, 0.247) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-54.928, 102.095, 29.273) (-54.879, 102.144, 29.321) ( 0.09, 0.05, 0.16) -178: bond ( 11.301, 32.987, -2.137) ( 11.337, 33.023, -2.101) ( 0.32, 0.11, 1.69) -178: angle (-69.740, 63.731, 23.901) (-69.728, 63.743, 23.912) ( 0.02, 0.02, 0.05) -178: torsion ( 5.988, 1.482, 9.002) ( 5.988, 1.482, 9.002) ( 0.00, 0.01, 0.01) -178: vdw ( -2.477, 3.896, -1.492) ( -2.477, 3.896, -1.492) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 69.073, 20.711, 31.491) ( 69.123, 20.760, 31.539) ( 0.07, 0.24, 0.15) -178: bond (-21.798, 14.016, -5.128) (-21.761, 14.052, -5.092) ( 0.17, 0.26, 0.70) -178: angle ( 80.219, 8.337, 47.063) ( 80.232, 8.349, 47.075) ( 0.02, 0.15, 0.02) -178: torsion ( 3.727, -2.310, -8.511) ( 3.727, -2.310, -8.511) ( 0.00, 0.02, 0.00) -178: vdw ( 6.925, 0.668, -1.933) ( 6.925, 0.668, -1.933) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 ( -7.171, 23.454, -62.548) ( -7.123, 23.503, -62.499) ( 0.67, 0.21, 0.08) -178: bond ( 23.122, -25.258, 29.921) ( 23.158, -25.222, 29.958) ( 0.16, 0.14, 0.12) -178: angle (-11.516, 45.007, -87.338) (-11.504, 45.019, -87.325) ( 0.10, 0.03, 0.01) -178: torsion ( -9.097, -1.641, 0.497) ( -9.097, -1.640, 0.497) ( 0.00, 0.02, 0.00) -178: vdw ( -9.681, 5.346, -5.628) ( -9.680, 5.346, -5.628) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (144.865, -30.438, -24.155) (144.917, -30.393, -24.106) ( 0.04, 0.15, 0.20) -178: bond (239.288, 1.092, -29.295) (239.327, 1.126, -29.259) ( 0.02, 3.11, 0.12) -178: angle (-88.078, -27.976, 1.591) (-88.067, -27.965, 1.604) ( 0.01, 0.04, 0.78) -178: torsion ( -7.170, -3.843, 5.011) ( -7.169, -3.842, 5.012) ( 0.01, 0.02, 0.01) -178: vdw ( 0.825, 0.289, -1.463) ( 0.825, 0.289, -1.463) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-20.334, 2.956, 65.639) (-20.286, 3.004, 65.690) ( 0.24, 1.64, 0.08) -178: bond ( 19.005, -37.785, -74.502) ( 19.040, -37.749, -74.464) ( 0.19, 0.10, 0.05) -178: angle (-42.069, 41.502, 132.387) (-42.057, 41.514, 132.400) ( 0.03, 0.03, 0.01) -178: torsion ( 2.721, -5.226, 2.966) ( 2.721, -5.225, 2.966) ( 0.02, 0.01, 0.00) -178: vdw ( 0.010, 4.465, 4.787) ( 0.010, 4.465, 4.787) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (-11.747, 14.520, -78.438) (-11.700, 14.568, -78.390) ( 0.40, 0.33, 0.06) -178: bond (-71.103, -56.281, 36.238) (-71.066, -56.245, 36.274) ( 0.05, 0.06, 0.10) -178: angle ( 64.964, 52.726, -106.755) ( 64.974, 52.736, -106.743) ( 0.02, 0.02, 0.01) -178: torsion ( -1.038, 13.634, -5.367) ( -1.037, 13.635, -5.367) ( 0.03, 0.01, 0.01) -178: vdw ( -4.571, 4.440, -2.554) ( -4.571, 4.441, -2.554) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-32.475, 31.345, 32.192) (-32.426, 31.394, 32.237) ( 0.15, 0.16, 0.14) -178: bond (102.715, -66.398, -21.758) (102.751, -66.360, -21.722) ( 0.03, 0.06, 0.16) -178: angle (-123.808, 88.959, 53.785) (-123.795, 88.970, 53.794) ( 0.01, 0.01, 0.02) -178: torsion (-10.267, 8.070, 8.876) (-10.266, 8.070, 8.877) ( 0.00, 0.00, 0.01) -178: vdw ( -1.115, 0.714, -8.712) ( -1.115, 0.714, -8.711) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-103.569, -128.136, 25.148) (-103.521, -128.087, 25.195) ( 0.05, 0.04, 0.19) -178: bond (-211.119, -73.410, 130.098) (-211.083, -73.372, 130.134) ( 0.02, 0.05, 0.03) -178: angle (101.310, -53.221, -82.739) (101.321, -53.210, -82.729) ( 0.01, 0.02, 0.01) -178: torsion ( 5.623, -5.739, -21.891) ( 5.624, -5.739, -21.890) ( 0.01, 0.01, 0.00) -178: vdw ( 0.617, 4.234, -0.319) ( 0.617, 4.234, -0.319) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (148.003, -52.584, -46.357) (148.054, -52.537, -46.309) ( 0.03, 0.09, 0.10) -178: bond (221.998, -39.244, -98.043) (222.035, -39.208, -98.006) ( 0.02, 0.09, 0.04) -178: angle (-70.313, -11.690, 49.482) (-70.300, -11.680, 49.490) ( 0.02, 0.09, 0.02) -178: torsion ( -2.951, -1.563, 3.076) ( -2.951, -1.562, 3.078) ( 0.01, 0.06, 0.06) -178: vdw ( -0.731, -0.087, -0.871) ( -0.731, -0.086, -0.871) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-28.670, 8.134, 59.350) (-28.622, 8.183, 59.400) ( 0.17, 0.60, 0.09) -178: bond ( 16.428, -45.067, -62.295) ( 16.463, -45.031, -62.257) ( 0.22, 0.08, 0.06) -178: angle (-41.522, 59.612, 114.960) (-41.510, 59.624, 114.973) ( 0.03, 0.02, 0.01) -178: torsion ( -2.101, -4.714, 1.575) ( -2.100, -4.713, 1.575) ( 0.02, 0.01, 0.01) -178: vdw ( -1.474, -1.697, 5.109) ( -1.474, -1.697, 5.109) ( 0.02, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-65.776, -116.444, -168.849) (-65.743, -116.432, -168.814) ( 0.05, 0.01, 0.02) -178: bond (-91.400, -64.178, -145.605) (-91.369, -64.168, -145.576) ( 0.03, 0.02, 0.02) -178: angle ( 5.291, 5.909, -19.982) ( 5.292, 5.911, -19.975) ( 0.03, 0.03, 0.03) -178: torsion ( 24.755, -54.327, -0.890) ( 24.755, -54.327, -0.890) ( 0.00, 0.00, 0.01) -178: vdw ( -4.356, -3.531, -2.419) ( -4.356, -3.531, -2.419) ( 0.00, 0.00, 0.00) -178: electro ( -0.065, -0.317, 0.047) ( -0.065, -0.317, 0.047) ( 0.00, 0.00, 0.00) -178: 29 ( 13.541, -1.375, 14.413) ( 13.545, -1.368, 14.436) ( 0.03, 0.57, 0.16) -178: bond ( -2.527, 6.305, 13.258) ( -2.526, 6.310, 13.280) ( 0.03, 0.08, 0.17) -178: angle ( -1.790, -7.991, 3.455) ( -1.787, -7.989, 3.456) ( 0.15, 0.03, 0.02) -178: torsion ( 11.156, 1.862, 1.237) ( 11.156, 1.862, 1.237) ( 0.00, 0.01, 0.00) -178: vdw ( 6.701, -1.551, -3.538) ( 6.702, -1.551, -3.538) ( 0.01, 0.02, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( 13.658, 3.967, 4.154) ( 13.663, 3.973, 4.179) ( 0.04, 0.14, 0.60) -178: bond ( -4.385, 6.385, 21.147) ( -4.384, 6.387, 21.172) ( 0.02, 0.03, 0.12) -178: angle ( -5.782, 6.470, -3.150) ( -5.779, 6.473, -3.149) ( 0.05, 0.04, 0.01) -178: torsion ( -7.214, 3.986, -2.696) ( -7.214, 3.986, -2.696) ( 0.00, 0.01, 0.00) -178: vdw ( 31.039, -12.874, -11.148) ( 31.040, -12.874, -11.148) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 ( 1.990, 9.393, 5.876) ( 1.994, 9.399, 5.901) ( 0.22, 0.06, 0.42) -178: bond ( -2.566, 4.555, 13.872) ( -2.565, 4.558, 13.897) ( 0.03, 0.06, 0.18) -178: angle ( -2.429, 9.198, -3.466) ( -2.426, 9.201, -3.466) ( 0.12, 0.03, 0.01) -178: torsion ( 6.879, 9.288, -1.777) ( 6.879, 9.289, -1.777) ( 0.00, 0.00, 0.00) -178: vdw ( 0.105, -13.649, -2.753) ( 0.106, -13.648, -2.753) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 ( 57.837, 1.786, -27.115) ( 57.842, 1.793, -27.093) ( 0.01, 0.42, 0.08) -178: bond ( 3.506, -7.742, -15.918) ( 3.507, -7.737, -15.897) ( 0.03, 0.07, 0.14) -178: angle ( 9.605, 7.418, -1.493) ( 9.608, 7.421, -1.492) ( 0.03, 0.03, 0.04) -178: torsion ( 18.659, -1.057, 4.631) ( 18.659, -1.057, 4.631) ( 0.00, 0.00, 0.00) -178: vdw ( 26.067, 3.167, -14.335) ( 26.068, 3.167, -14.335) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 14.364, -13.743, -37.821) ( 14.377, -13.739, -37.804) ( 0.10, 0.03, 0.05) -178: bond ( -7.727, 1.849, -8.864) ( -7.715, 1.850, -8.848) ( 0.15, 0.03, 0.17) -178: angle ( 33.140, -19.453, -32.965) ( 33.142, -19.450, -32.963) ( 0.01, 0.01, 0.01) -178: torsion ( -4.366, 1.112, 4.039) ( -4.366, 1.112, 4.039) ( 0.00, 0.01, 0.00) -178: vdw ( -6.683, 2.749, -0.032) ( -6.683, 2.750, -0.032) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 23.884, -10.167, 29.657) ( 23.892, -10.160, 29.677) ( 0.04, 0.07, 0.07) -178: bond ( -7.250, 6.500, 13.231) ( -7.245, 6.504, 13.249) ( 0.07, 0.07, 0.14) -178: angle ( 47.238, -12.047, 31.744) ( 47.240, -12.044, 31.746) ( 0.01, 0.02, 0.00) -178: torsion ( 9.341, -1.519, 5.853) ( 9.341, -1.519, 5.854) ( 0.00, 0.00, 0.00) -178: vdw (-25.444, -3.102, -21.171) (-25.444, -3.102, -21.171) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 ( 10.332, -31.970, 1.348) ( 10.338, -31.963, 1.370) ( 0.06, 0.02, 1.69) -178: bond ( 3.124, -3.066, -8.742) ( 3.127, -3.063, -8.719) ( 0.09, 0.09, 0.25) -178: angle ( 12.608, -22.166, 12.308) ( 12.611, -22.163, 12.308) ( 0.02, 0.01, 0.00) -178: torsion ( 0.153, -7.870, 2.819) ( 0.153, -7.869, 2.819) ( 0.00, 0.00, 0.00) -178: vdw ( -5.553, 1.132, -5.038) ( -5.553, 1.132, -5.038) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 ( -6.466, 20.884, 20.761) ( -6.462, 20.911, 20.765) ( 0.07, 0.13, 0.02) -178: bond ( -3.810, 19.131, -1.834) ( -3.809, 19.158, -1.834) ( 0.03, 0.14, 0.01) -178: angle ( 4.504, 3.776, 30.076) ( 4.507, 3.776, 30.079) ( 0.06, 0.00, 0.01) -178: torsion ( 2.297, 0.110, -3.623) ( 2.297, 0.110, -3.623) ( 0.00, 0.00, 0.01) -178: vdw ( -9.457, -2.132, -3.858) ( -9.456, -2.132, -3.858) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 (-12.946, 50.711, 2.547) (-12.941, 50.715, 2.571) ( 0.05, 0.01, 0.96) -178: bond ( -4.292, 1.550, 11.849) ( -4.289, 1.550, 11.873) ( 0.07, 0.02, 0.20) -178: angle (-11.613, 41.830, -9.657) (-11.611, 41.833, -9.657) ( 0.02, 0.01, 0.00) -178: torsion ( -0.350, 14.090, -1.966) ( -0.350, 14.090, -1.966) ( 0.00, 0.00, 0.00) -178: vdw ( 3.310, -6.758, 2.322) ( 3.310, -6.758, 2.322) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 ( 12.162, -2.679, -25.125) ( 12.166, -2.652, -25.121) ( 0.04, 0.99, 0.01) -178: bond ( 0.872, -4.448, -0.345) ( 0.873, -4.421, -0.345) ( 0.09, 0.60, 0.00) -178: angle ( 29.617, 8.776, -37.482) ( 29.620, 8.776, -37.478) ( 0.01, 0.00, 0.01) -178: torsion ( -3.954, -1.555, 9.923) ( -3.954, -1.555, 9.923) ( 0.00, 0.00, 0.00) -178: vdw (-14.374, -5.451, 2.779) (-14.373, -5.451, 2.779) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-11.317, 11.623, 1.301) (-11.314, 11.651, 1.304) ( 0.03, 0.24, 0.26) -178: bond ( -0.745, 13.908, -2.464) ( -0.745, 13.936, -2.463) ( 0.01, 0.20, 0.04) -178: angle (-23.223, -1.528, -1.621) (-23.220, -1.528, -1.621) ( 0.01, 0.00, 0.00) -178: torsion ( 0.064, 0.711, 4.004) ( 0.064, 0.712, 4.006) ( 0.00, 0.00, 0.06) -178: vdw ( 12.897, -1.590, 1.285) ( 12.898, -1.590, 1.285) ( 0.00, 0.00, 0.00) -178: electro ( -0.311, 0.122, 0.097) ( -0.311, 0.122, 0.097) ( 0.00, 0.00, 0.00) -178: 40 ( 9.143, 6.478, 24.537) ( 9.153, 6.483, 24.556) ( 0.11, 0.08, 0.08) -178: bond ( 10.107, -5.604, 15.334) ( 10.114, -5.601, 15.351) ( 0.08, 0.04, 0.12) -178: angle ( -9.548, 13.884, 11.355) ( -9.546, 13.887, 11.357) ( 0.02, 0.02, 0.01) -178: torsion ( 6.178, 3.402, -2.829) ( 6.179, 3.402, -2.829) ( 0.00, 0.00, 0.00) -178: vdw ( 2.406, -5.205, 0.678) ( 2.406, -5.205, 0.678) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 ( -4.650, 7.844, -34.403) ( -4.641, 7.850, -34.384) ( 0.20, 0.07, 0.06) -178: bond ( 10.859, -6.746, -17.542) ( 10.866, -6.743, -17.524) ( 0.06, 0.04, 0.10) -178: angle ( -5.836, 27.046, -14.027) ( -5.834, 27.049, -14.026) ( 0.04, 0.01, 0.01) -178: torsion ( -7.800, -2.305, -3.950) ( -7.800, -2.304, -3.950) ( 0.00, 0.00, 0.00) -178: vdw ( -1.873, -10.151, 1.116) ( -1.873, -10.151, 1.116) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 (-18.227, 16.574, 22.437) (-18.223, 16.579, 22.464) ( 0.02, 0.03, 0.12) -178: bond ( -4.536, -1.204, 23.491) ( -4.535, -1.204, 23.517) ( 0.02, 0.00, 0.11) -178: angle (-18.756, 29.534, -2.104) (-18.754, 29.538, -2.104) ( 0.01, 0.01, 0.00) -178: torsion ( -0.359, 12.650, 0.578) ( -0.359, 12.650, 0.578) ( 0.00, 0.00, 0.00) -178: vdw ( 5.424, -24.406, 0.473) ( 5.425, -24.406, 0.473) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 43 ( 9.439, -23.152, -26.152) ( 9.445, -23.130, -26.147) ( 0.07, 0.10, 0.02) -178: bond ( 10.127, -23.154, -7.124) ( 10.131, -23.133, -7.122) ( 0.04, 0.09, 0.03) -178: angle ( 3.098, 12.480, -36.129) ( 3.100, 12.481, -36.126) ( 0.07, 0.00, 0.01) -178: torsion ( -4.414, -5.361, 11.133) ( -4.414, -5.361, 11.133) ( 0.00, 0.00, 0.00) -178: vdw ( 0.628, -7.117, 5.968) ( 0.628, -7.117, 5.968) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 44 (-18.308, 21.708, 37.195) (-18.302, 21.715, 37.216) ( 0.03, 0.03, 0.06) -178: bond ( 12.023, 14.421, 31.723) ( 12.026, 14.425, 31.744) ( 0.02, 0.03, 0.06) -178: angle (-25.967, 22.741, -0.499) (-25.964, 22.743, -0.498) ( 0.01, 0.01, 0.04) -178: torsion ( -6.470, -5.757, 5.067) ( -6.470, -5.757, 5.067) ( 0.00, 0.00, 0.00) -178: vdw ( 2.106, -9.696, 0.903) ( 2.106, -9.695, 0.903) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 45 ( 17.466, -4.350, -19.478) ( 17.485, -4.344, -19.468) ( 0.11, 0.14, 0.05) -178: bond ( 15.328, -6.631, -9.661) ( 15.346, -6.628, -9.654) ( 0.11, 0.05, 0.07) -178: angle (-12.774, -6.804, -15.635) (-12.772, -6.801, -15.633) ( 0.01, 0.04, 0.02) -178: torsion ( 4.665, 8.801, 1.373) ( 4.665, 8.801, 1.373) ( 0.00, 0.00, 0.01) -178: vdw ( 10.247, 0.284, 4.446) ( 10.247, 0.284, 4.446) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 46 ( 5.443, -10.453, 10.349) ( 5.446, -10.446, 10.374) ( 0.06, 0.07, 0.24) -178: bond ( -1.383, 3.610, 10.485) ( -1.382, 3.613, 10.510) ( 0.03, 0.08, 0.23) -178: angle ( -3.762, 9.525, -3.770) ( -3.759, 9.528, -3.769) ( 0.07, 0.03, 0.01) -178: torsion ( 2.060, -14.244, 5.167) ( 2.060, -14.244, 5.167) ( 0.00, 0.00, 0.00) -178: vdw ( 8.527, -9.343, -1.534) ( 8.528, -9.342, -1.534) ( 0.01, 0.01, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 47 ( 14.909, 24.069, -0.998) ( 14.921, 24.080, -0.985) ( 0.08, 0.04, 1.22) -178: bond (-19.186, 18.209, 19.946) (-19.177, 18.217, 19.955) ( 0.05, 0.05, 0.05) -178: angle (-10.140, -12.273, 1.458) (-10.138, -12.271, 1.460) ( 0.02, 0.02, 0.11) -178: torsion ( 1.713, -3.616, 4.947) ( 1.713, -3.616, 4.947) ( 0.00, 0.00, 0.00) -178: vdw ( 42.522, 21.749, -27.348) ( 42.523, 21.749, -27.347) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 48 ( 0.271, -6.369, -45.452) ( 0.284, -6.356, -45.443) ( 0.33, 0.21, 0.02) -178: bond ( 15.320, -16.319, -12.372) ( 15.330, -16.308, -12.365) ( 0.06, 0.07, 0.05) -178: angle ( -6.821, 10.229, -21.950) ( -6.819, 10.231, -21.947) ( 0.03, 0.02, 0.01) -178: torsion ( -4.990, 5.362, -13.259) ( -4.990, 5.362, -13.259) ( 0.00, 0.00, 0.00) -178: vdw ( -3.237, -5.641, 2.128) ( -3.237, -5.641, 2.128) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 49 ( 1.829, 5.218, 10.089) ( 1.832, 5.223, 10.115) ( 0.19, 0.10, 0.26) -178: bond ( 0.604, -2.066, 9.001) ( 0.604, -2.065, 9.027) ( 0.00, 0.06, 0.29) -178: angle (-16.609, 6.716, 2.648) (-16.606, 6.719, 2.648) ( 0.02, 0.05, 0.01) -178: torsion ( 8.906, -7.026, -2.203) ( 8.906, -7.026, -2.203) ( 0.00, 0.00, 0.00) -178: vdw ( 8.928, 7.594, 0.643) ( 8.928, 7.595, 0.643) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 50 (-11.640, 3.698, 15.971) (-11.634, 3.710, 15.987) ( 0.06, 0.32, 0.10) -178: bond ( -5.694, 8.448, 10.662) ( -5.690, 8.457, 10.677) ( 0.07, 0.11, 0.14) -178: angle ( 7.408, -8.795, 10.912) ( 7.411, -8.792, 10.914) ( 0.03, 0.02, 0.02) -178: torsion ( -7.136, 5.355, -8.045) ( -7.136, 5.355, -8.045) ( 0.00, 0.00, 0.00) -178: vdw ( -6.219, -1.310, 2.441) ( -6.218, -1.310, 2.441) ( 0.00, 0.03, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 51 ( 66.926, 4.468, -23.568) ( 66.934, 4.475, -23.545) ( 0.01, 0.16, 0.10) -178: bond (-15.111, 19.836, -44.913) (-15.108, 19.840, -44.892) ( 0.01, 0.02, 0.05) -178: angle (-11.684, -27.275, -8.122) (-11.681, -27.272, -8.122) ( 0.02, 0.01, 0.01) -178: torsion ( 8.855, -9.794, -7.309) ( 8.855, -9.794, -7.309) ( 0.00, 0.00, 0.00) -178: vdw ( 84.866, 21.701, 36.777) ( 84.869, 21.701, 36.777) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 52 (-18.901, 20.130, 41.937) (-18.895, 20.135, 41.961) ( 0.03, 0.02, 0.06) -178: bond ( 8.042, -5.998, 22.303) ( 8.045, -5.996, 22.326) ( 0.04, 0.03, 0.10) -178: angle (-15.750, 30.338, 13.823) (-15.747, 30.341, 13.824) ( 0.02, 0.01, 0.00) -178: torsion ( -8.777, 2.120, 3.732) ( -8.777, 2.120, 3.732) ( 0.00, 0.01, 0.00) -178: vdw ( -2.416, -6.330, 2.079) ( -2.416, -6.330, 2.079) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 53 ( -2.896, -4.389, -11.917) ( -2.889, -4.374, -11.904) ( 0.24, 0.34, 0.11) -178: bond ( 1.758, -3.138, -2.882) ( 1.762, -3.126, -2.871) ( 0.23, 0.41, 0.38) -178: angle (-18.853, 1.811, -13.541) (-18.850, 1.812, -13.539) ( 0.01, 0.09, 0.02) -178: torsion ( 8.054, 2.591, 2.121) ( 8.054, 2.591, 2.121) ( 0.00, 0.00, 0.00) -178: vdw ( 6.145, -5.652, 2.385) ( 6.145, -5.652, 2.385) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 54 (-15.234, -2.793, -16.466) (-15.230, -2.789, -16.439) ( 0.02, 0.13, 0.17) -178: bond ( 0.489, -0.125, -5.592) ( 0.489, -0.125, -5.564) ( 0.01, 0.00, 0.49) -178: angle ( -0.277, -2.344, 0.028) ( -0.274, -2.342, 0.028) ( 0.07, 0.12, 0.00) -178: torsion (-15.165, -2.831, -1.270) (-15.165, -2.831, -1.270) ( 0.00, 0.01, 0.00) -178: vdw ( -0.280, 2.507, -9.633) ( -0.280, 2.508, -9.633) ( 0.00, 0.02, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 55 (-35.014, -23.448, -13.773) (-34.988, -23.444, -13.767) ( 0.07, 0.02, 0.04) -178: bond (-42.421, -3.708, -12.496) (-42.395, -3.708, -12.494) ( 0.06, 0.00, 0.02) -178: angle ( 2.620, -44.077, 4.186) ( 2.620, -44.074, 4.190) ( 0.01, 0.01, 0.09) -178: torsion ( 1.119, 1.922, -4.368) ( 1.119, 1.922, -4.368) ( 0.00, 0.00, 0.00) -178: vdw ( 3.668, 22.415, -1.095) ( 3.668, 22.416, -1.095) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 56 ( -5.812, -27.433, 37.928) ( -5.808, -27.429, 37.955) ( 0.07, 0.02, 0.07) -178: bond ( 0.956, 6.372, 29.517) ( 0.956, 6.373, 29.544) ( 0.01, 0.02, 0.09) -178: angle ( 6.708, -34.340, 7.190) ( 6.712, -34.336, 7.190) ( 0.06, 0.01, 0.00) -178: torsion ( -5.135, -3.628, 0.949) ( -5.135, -3.628, 0.949) ( 0.00, 0.00, 0.00) -178: vdw ( -8.342, 4.162, 0.272) ( -8.341, 4.162, 0.272) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 57 ( 24.496, -2.483, -6.484) ( 24.503, -2.464, -6.474) ( 0.03, 0.75, 0.15) -178: bond ( 2.792, 5.902, -3.640) ( 2.795, 5.919, -3.634) ( 0.14, 0.29, 0.18) -178: angle ( 24.017, -16.515, -8.425) ( 24.020, -16.514, -8.422) ( 0.01, 0.01, 0.04) -178: torsion ( 3.410, 1.056, 4.344) ( 3.410, 1.056, 4.344) ( 0.00, 0.00, 0.00) -178: vdw ( -5.722, 7.074, 1.237) ( -5.722, 7.074, 1.237) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 58 ( -1.265, -41.556, -20.451) ( -1.253, -41.537, -20.446) ( 0.92, 0.05, 0.02) -178: bond ( 19.836, -27.005, -6.315) ( 19.845, -26.988, -6.314) ( 0.05, 0.06, 0.01) -178: angle (-27.049, -17.025, -12.251) (-27.047, -17.024, -12.247) ( 0.01, 0.01, 0.03) -178: torsion ( 0.947, 1.352, -2.804) ( 0.947, 1.352, -2.804) ( 0.00, 0.00, 0.00) -178: vdw ( 5.002, 1.122, 0.919) ( 5.002, 1.123, 0.919) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 59 (-12.302, 15.241, -22.467) (-12.293, 15.260, -22.460) ( 0.07, 0.13, 0.03) -178: bond ( 5.921, 10.746, -5.413) ( 5.926, 10.764, -5.409) ( 0.09, 0.17, 0.08) -178: angle (-24.933, 2.911, -21.522) (-24.930, 2.913, -21.519) ( 0.01, 0.05, 0.01) -178: torsion ( -1.179, 1.820, 2.330) ( -1.179, 1.820, 2.331) ( 0.00, 0.00, 0.00) -178: vdw ( 7.889, -0.236, 2.137) ( 7.889, -0.236, 2.137) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 60 (-22.289, -13.877, 21.831) (-22.285, -13.872, 21.858) ( 0.02, 0.03, 0.12) -178: bond ( -0.454, 2.644, 18.216) ( -0.454, 2.645, 18.243) ( 0.00, 0.02, 0.15) -178: angle (-31.660, -11.577, 0.890) (-31.657, -11.573, 0.890) ( 0.01, 0.03, 0.01) -178: torsion ( 0.274, -3.709, 0.545) ( 0.274, -3.709, 0.545) ( 0.00, 0.00, 0.00) -178: vdw ( 9.552, -1.235, 2.180) ( 9.552, -1.235, 2.180) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 61 (-39.791, -21.672, 6.376) (-39.767, -21.666, 6.382) ( 0.06, 0.02, 0.11) -178: bond (-38.512, -9.274, -15.814) (-38.489, -9.273, -15.810) ( 0.06, 0.01, 0.02) -178: angle ( -4.902, -31.814, 30.587) ( -4.902, -31.810, 30.590) ( 0.02, 0.01, 0.01) -178: torsion ( -2.164, 5.162, 2.239) ( -2.164, 5.162, 2.239) ( 0.00, 0.00, 0.00) -178: vdw ( 5.787, 14.254, -10.637) ( 5.788, 14.254, -10.637) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 62 (-51.597, 18.758, -5.963) (-51.591, 18.785, -5.959) ( 0.01, 0.15, 0.06) -178: bond ( 3.501, 40.620, -1.367) ( 3.501, 40.647, -1.367) ( 0.00, 0.07, 0.01) -178: angle ( 23.290, -0.699, 38.845) ( 23.294, -0.699, 38.848) ( 0.02, 0.00, 0.01) -178: torsion ( 6.343, -0.580, -1.005) ( 6.344, -0.580, -1.005) ( 0.00, 0.00, 0.00) -178: vdw (-84.732, -20.583, -42.435) (-84.729, -20.583, -42.435) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 63 ( 18.779, -14.958, -2.598) ( 18.794, -14.951, -2.585) ( 0.08, 0.05, 0.48) -178: bond ( 12.071, -6.940, -10.740) ( 12.084, -6.936, -10.729) ( 0.11, 0.06, 0.10) -178: angle ( 9.842, -9.251, 17.064) ( 9.844, -9.248, 17.066) ( 0.02, 0.03, 0.01) -178: torsion ( -3.735, -4.539, -1.272) ( -3.735, -4.539, -1.272) ( 0.00, 0.00, 0.00) -178: vdw ( 0.601, 5.772, -7.650) ( 0.601, 5.772, -7.649) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 64 ( -7.737, -18.679, -1.345) ( -7.710, -18.674, -1.340) ( 0.34, 0.03, 0.41) -178: bond (-31.885, -5.119, 7.694) (-31.859, -5.118, 7.696) ( 0.08, 0.01, 0.02) -178: angle ( -7.715, -28.179, -50.681) ( -7.715, -28.175, -50.678) ( 0.00, 0.01, 0.01) -178: torsion ( 1.280, -4.540, 2.282) ( 1.280, -4.540, 2.282) ( 0.00, 0.00, 0.00) -178: vdw ( 30.583, 19.159, 39.360) ( 30.583, 19.159, 39.361) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 65 ( 40.384, -7.087, -1.162) ( 40.395, -7.079, -1.145) ( 0.03, 0.12, 1.44) -178: bond ( 18.276, -13.631, 25.487) ( 18.284, -13.627, 25.503) ( 0.04, 0.03, 0.06) -178: angle ( 33.298, -22.150, -35.710) ( 33.301, -22.147, -35.709) ( 0.01, 0.01, 0.00) -178: torsion ( 3.662, 3.773, -0.609) ( 3.662, 3.773, -0.609) ( 0.00, 0.00, 0.00) -178: vdw (-14.851, 24.922, 9.670) (-14.851, 24.922, 9.670) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 66 (-18.935, 17.431, -6.491) (-18.930, 17.458, -6.487) ( 0.03, 0.16, 0.06) -178: bond ( 5.481, 39.355, 1.074) ( 5.482, 39.383, 1.074) ( 0.01, 0.07, 0.02) -178: angle ( 25.175, -2.445, -38.854) ( 25.178, -2.445, -38.851) ( 0.01, 0.00, 0.01) -178: torsion ( -4.466, 0.662, -1.498) ( -4.466, 0.662, -1.498) ( 0.00, 0.00, 0.00) -178: vdw (-45.125, -20.141, 32.788) (-45.124, -20.141, 32.788) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 67 ( -2.632, 24.315, 23.802) ( -2.628, 24.342, 23.805) ( 0.13, 0.11, 0.02) -178: bond ( -2.205, 21.491, -0.922) ( -2.204, 21.518, -0.922) ( 0.01, 0.13, 0.00) -178: angle ( 0.322, 1.460, 33.287) ( 0.325, 1.460, 33.291) ( 0.09, 0.00, 0.01) -178: torsion ( 1.351, -0.167, -7.120) ( 1.351, -0.167, -7.120) ( 0.01, 0.00, 0.00) -178: vdw ( -2.100, 1.530, -1.443) ( -2.100, 1.530, -1.443) ( 0.01, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 68 ( 8.621, -30.526, -4.348) ( 8.627, -30.520, -4.325) ( 0.06, 0.02, 0.54) -178: bond ( 3.678, -3.681, -11.381) ( 3.681, -3.678, -11.358) ( 0.06, 0.06, 0.20) -178: angle ( 10.007, -25.098, 11.370) ( 10.010, -25.094, 11.370) ( 0.03, 0.01, 0.00) -178: torsion ( 1.105, -10.123, 3.636) ( 1.105, -10.123, 3.636) ( 0.00, 0.00, 0.00) -178: vdw ( -6.169, 8.376, -7.973) ( -6.168, 8.376, -7.973) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 69 ( 19.868, 12.686, 10.166) ( 19.877, 12.695, 10.185) ( 0.04, 0.07, 0.19) -178: bond (-17.162, 19.982, 30.757) (-17.157, 19.989, 30.773) ( 0.03, 0.03, 0.05) -178: angle ( 23.074, -23.287, 27.989) ( 23.077, -23.285, 27.991) ( 0.01, 0.01, 0.01) -178: torsion ( 11.543, -4.396, 9.291) ( 11.543, -4.396, 9.291) ( 0.00, 0.00, 0.00) -178: vdw ( 2.412, 20.386, -57.871) ( 2.413, 20.387, -57.870) ( 0.06, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 70 ( 3.856, -5.617, -23.123) ( 3.868, -5.613, -23.104) ( 0.31, 0.08, 0.08) -178: bond ( -7.666, 2.356, -10.475) ( -7.657, 2.357, -10.457) ( 0.12, 0.04, 0.17) -178: angle ( 15.864, -23.495, -16.914) ( 15.866, -23.492, -16.913) ( 0.01, 0.01, 0.01) -178: torsion ( -7.048, 5.024, 6.293) ( -7.048, 5.024, 6.293) ( 0.00, 0.00, 0.00) -178: vdw ( 2.706, 10.498, -2.027) ( 2.707, 10.498, -2.027) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 71 ( -2.147, -23.094, -11.990) ( -2.124, -23.086, -11.983) ( 1.06, 0.03, 0.05) -178: bond (-18.976, -7.679, 6.984) (-18.955, -7.675, 6.987) ( 0.11, 0.04, 0.04) -178: angle ( -6.130, -29.366, -48.884) ( -6.129, -29.363, -48.881) ( 0.02, 0.01, 0.01) -178: torsion ( 0.625, -0.949, 0.653) ( 0.625, -0.949, 0.653) ( 0.00, 0.01, 0.00) -178: vdw ( 22.334, 14.900, 29.256) ( 22.334, 14.900, 29.257) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 72 ( 20.627, -9.034, 0.423) ( 20.642, -9.030, 0.439) ( 0.07, 0.05, 0.69) -178: bond ( 18.783, -5.397, 20.943) ( 18.795, -5.396, 20.958) ( 0.06, 0.02, 0.07) -178: angle ( 36.607, -6.618, -34.536) ( 36.609, -6.615, -34.535) ( 0.01, 0.06, 0.00) -178: torsion ( 1.051, 1.742, -0.494) ( 1.051, 1.742, -0.494) ( 0.00, 0.01, 0.00) -178: vdw (-35.814, 1.239, 14.510) (-35.813, 1.239, 14.510) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 73 (-13.401, 18.857, -7.984) (-13.397, 18.885, -7.980) ( 0.04, 0.15, 0.05) -178: bond ( -4.324, 40.254, -3.034) ( -4.324, 40.282, -3.034) ( 0.00, 0.07, 0.00) -178: angle ( 25.583, -0.124, -38.116) ( 25.587, -0.124, -38.112) ( 0.01, 0.00, 0.01) -178: torsion ( -1.041, -0.132, -0.271) ( -1.040, -0.132, -0.271) ( 0.02, 0.00, 0.00) -178: vdw (-33.620, -21.141, 33.436) (-33.619, -21.141, 33.437) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 74 ( 37.644, 95.477, 158.215) ( 37.658, 95.483, 158.242) ( 0.04, 0.01, 0.02) -178: bond ( 96.412, 66.499, 143.448) ( 96.424, 66.506, 143.473) ( 0.01, 0.01, 0.02) -178: angle (-10.556, -4.320, 9.095) (-10.555, -4.320, 9.096) ( 0.02, 0.01, 0.01) -178: torsion (-20.678, 40.377, -4.819) (-20.678, 40.377, -4.819) ( 0.00, 0.00, 0.00) -178: vdw (-27.549, -7.301, 10.524) (-27.548, -7.301, 10.524) ( 0.00, 0.00, 0.00) -178: electro ( 0.016, 0.222, -0.032) ( 0.016, 0.222, -0.032) ( 0.00, 0.00, 0.00) -178: ok 22 # gradients -178: ok 23 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (1291.687, -969.396, 620.852) (1291.781, -969.306, 620.868) ( 0.01, 0.01, 0.00) -178: bond (1151.916, -865.000, 587.078) (1151.998, -864.921, 587.090) ( 0.01, 0.01, 0.00) -178: angle (141.394, -102.369, 34.491) (141.406, -102.358, 34.492) ( 0.01, 0.01, 0.00) -178: torsion ( 1.153, -0.854, -0.677) ( 1.153, -0.853, -0.674) ( 0.02, 0.04, 0.20) -178: vdw ( -2.776, -1.173, -0.040) ( -2.776, -1.173, -0.040) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (298.204, 971.668, -229.992) (298.273, 971.756, -229.978) ( 0.02, 0.01, 0.01) -178: bond (395.657, 810.891, -170.088) (395.712, 810.968, -170.079) ( 0.01, 0.01, 0.01) -178: angle (-92.800, 152.605, -73.608) (-92.786, 152.616, -73.606) ( 0.02, 0.01, 0.00) -178: torsion ( -3.841, 4.521, 15.987) ( -3.840, 4.521, 15.990) ( 0.01, 0.01, 0.02) -178: vdw ( -0.926, 3.157, -2.084) ( -0.926, 3.158, -2.084) ( 0.02, 0.00, 0.00) -178: electro ( 0.113, 0.494, -0.199) ( 0.113, 0.494, -0.199) ( 0.00, 0.00, 0.00) -178: 3 (-504.679, 126.706, -65.120) (-504.604, 126.804, -65.117) ( 0.01, 0.08, 0.00) -178: bond (-438.510, -79.388, -48.304) (-438.448, -79.301, -48.304) ( 0.01, 0.11, 0.00) -178: angle (-64.271, 207.170, -14.900) (-64.258, 207.181, -14.900) ( 0.02, 0.01, 0.00) -178: torsion ( -0.850, 2.083, -2.639) ( -0.850, 2.083, -2.637) ( 0.00, 0.00, 0.10) -178: vdw ( -0.986, -2.347, 0.473) ( -0.986, -2.346, 0.473) ( 0.00, 0.00, 0.00) -178: electro ( -0.063, -0.812, 0.250) ( -0.063, -0.812, 0.250) ( 0.00, 0.00, 0.00) -178: 4 ( 62.544, 529.216, -221.024) ( 62.642, 529.276, -221.001) ( 0.16, 0.01, 0.01) -178: bond ( 45.030, 519.764, -212.292) ( 45.117, 519.814, -212.273) ( 0.19, 0.01, 0.01) -178: angle ( 18.074, 9.875, -5.510) ( 18.085, 9.885, -5.509) ( 0.06, 0.10, 0.03) -178: torsion ( 1.294, -0.313, -3.148) ( 1.294, -0.312, -3.146) ( 0.01, 0.02, 0.07) -178: vdw ( -1.854, -0.110, -0.074) ( -1.854, -0.110, -0.074) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-22.770, 472.854, -228.617) (-22.763, 472.872, -228.611) ( 0.03, 0.00, 0.00) -178: bond ( 13.426, 481.568, -210.659) ( 13.429, 481.586, -210.653) ( 0.02, 0.00, 0.00) -178: angle (-28.169, -1.322, -4.817) (-28.165, -1.322, -4.817) ( 0.02, 0.00, 0.00) -178: torsion ( 2.580, -5.856, -13.223) ( 2.580, -5.856, -13.223) ( 0.00, 0.00, 0.00) -178: vdw (-10.608, -1.537, 0.082) (-10.607, -1.537, 0.082) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-928.350, -469.312, 34.230) (-928.250, -469.218, 34.249) ( 0.01, 0.02, 0.06) -178: bond (-902.944, -431.198, 18.869) (-902.856, -431.115, 18.883) ( 0.01, 0.02, 0.07) -178: angle (-25.680, -34.846, 9.724) (-25.668, -34.835, 9.726) ( 0.05, 0.03, 0.02) -178: torsion ( -0.760, 1.680, 3.423) ( -0.760, 1.680, 3.427) ( 0.00, 0.02, 0.11) -178: vdw ( 1.033, -4.949, 2.213) ( 1.033, -4.948, 2.213) ( 0.03, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-549.758, 286.552, -158.102) (-549.658, 286.644, -158.084) ( 0.02, 0.03, 0.01) -178: bond (-597.550, 340.749, -188.434) (-597.463, 340.828, -188.421) ( 0.01, 0.02, 0.01) -178: angle ( 49.931, -59.660, 27.577) ( 49.943, -59.648, 27.578) ( 0.02, 0.02, 0.01) -178: torsion ( -0.865, 0.514, 3.821) ( -0.865, 0.514, 3.825) ( 0.00, 0.02, 0.09) -178: vdw ( -1.273, 4.949, -1.066) ( -1.273, 4.949, -1.066) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-34.667, 32.173, -9.961) (-34.567, 32.238, -9.950) ( 0.29, 0.20, 0.12) -178: bond (-46.132, -26.291, 2.900) (-46.046, -26.238, 2.907) ( 0.19, 0.20, 0.24) -178: angle ( 9.004, 61.588, -19.522) ( 9.017, 61.600, -19.521) ( 0.14, 0.02, 0.01) -178: torsion ( -0.650, 1.553, 4.817) ( -0.650, 1.553, 4.820) ( 0.00, 0.02, 0.06) -178: vdw ( 2.823, -4.536, 1.777) ( 2.823, -4.536, 1.777) ( 0.00, 0.00, 0.00) -178: electro ( 0.289, -0.142, 0.068) ( 0.289, -0.142, 0.068) ( 0.00, 0.00, 0.00) -178: 9 (334.527, 813.316, -260.363) (334.621, 813.379, -260.342) ( 0.03, 0.01, 0.01) -178: bond (341.270, 863.401, -379.423) (341.355, 863.451, -379.407) ( 0.02, 0.01, 0.00) -178: angle ( -9.599, -45.337, 140.803) ( -9.591, -45.324, 140.807) ( 0.09, 0.03, 0.00) -178: torsion ( 3.306, -5.368, -20.899) ( 3.306, -5.367, -20.897) ( 0.00, 0.00, 0.01) -178: vdw ( -0.449, 0.620, -0.845) ( -0.449, 0.620, -0.845) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 ( 50.138, -59.673, 18.059) ( 50.240, -59.609, 18.073) ( 0.20, 0.11, 0.08) -178: bond ( 48.676, -141.413, 55.636) ( 48.765, -141.363, 55.645) ( 0.18, 0.04, 0.02) -178: angle ( 3.823, 83.323, -28.467) ( 3.835, 83.336, -28.465) ( 0.32, 0.02, 0.01) -178: torsion ( 0.572, -1.857, -4.267) ( 0.572, -1.856, -4.265) ( 0.00, 0.02, 0.07) -178: vdw ( -2.723, 0.223, -4.741) ( -2.723, 0.223, -4.740) ( 0.01, 0.01, 0.00) -178: electro ( -0.209, 0.051, -0.103) ( -0.209, 0.051, -0.103) ( 0.00, 0.00, 0.00) -178: 11 (-392.354, 12.929, -110.427) (-392.268, 13.023, -110.411) ( 0.02, 0.73, 0.02) -178: bond (-182.246, -41.558, -12.366) (-182.180, -41.484, -12.356) ( 0.04, 0.18, 0.09) -178: angle (-211.321, 57.327, -98.054) (-211.301, 57.348, -98.050) ( 0.01, 0.04, 0.00) -178: torsion ( 1.783, -2.219, 2.344) ( 1.783, -2.219, 2.347) ( 0.00, 0.01, 0.11) -178: vdw ( -0.570, -0.621, -2.351) ( -0.570, -0.621, -2.351) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-21.184, -22.404, -4.521) (-21.177, -22.378, -4.516) ( 0.03, 0.11, 0.10) -178: bond ( -0.630, -11.847, 4.471) ( -0.630, -11.822, 4.474) ( 0.01, 0.21, 0.08) -178: angle (-18.792, 0.237, -2.020) (-18.786, 0.237, -2.020) ( 0.03, 0.00, 0.01) -178: torsion ( -0.802, 2.323, 6.024) ( -0.802, 2.323, 6.025) ( 0.00, 0.00, 0.01) -178: vdw ( -0.842, -12.514, -13.245) ( -0.841, -12.513, -13.245) ( 0.07, 0.00, 0.00) -178: electro ( -0.117, -0.603, 0.249) ( -0.117, -0.603, 0.249) ( 0.00, 0.00, 0.00) -178: 13 (209.974, 32.014, 22.390) (210.050, 32.098, 22.401) ( 0.04, 0.26, 0.05) -178: bond ( 81.425, 122.507, -29.385) ( 81.485, 122.580, -29.377) ( 0.07, 0.06, 0.03) -178: angle (130.006, -87.869, 44.052) (130.023, -87.857, 44.053) ( 0.01, 0.01, 0.00) -178: torsion ( -0.675, 1.611, 4.879) ( -0.675, 1.612, 4.882) ( 0.00, 0.02, 0.05) -178: vdw ( -0.783, -4.237, 2.844) ( -0.783, -4.237, 2.844) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (-10.127, 14.003, -6.537) (-10.121, 14.029, -6.533) ( 0.06, 0.19, 0.06) -178: bond ( 0.208, 14.769, -4.898) ( 0.208, 14.795, -4.895) ( 0.00, 0.18, 0.06) -178: angle (-19.794, -0.500, -2.352) (-19.788, -0.500, -2.352) ( 0.03, 0.00, 0.00) -178: torsion ( 0.019, -0.049, -0.149) ( 0.019, -0.049, -0.148) ( 0.00, 0.00, 0.01) -178: vdw ( 9.632, -0.733, 1.059) ( 9.632, -0.733, 1.059) ( 0.00, 0.00, 0.00) -178: electro ( -0.192, 0.517, -0.197) ( -0.192, 0.517, -0.197) ( 0.00, 0.00, 0.00) -178: 15 (-36.479, 39.621, -17.440) (-36.462, 39.631, -17.437) ( 0.05, 0.02, 0.01) -178: bond (-39.986, 24.828, -13.708) (-39.972, 24.834, -13.706) ( 0.03, 0.02, 0.01) -178: angle ( 30.703, 43.547, -10.639) ( 30.705, 43.551, -10.639) ( 0.01, 0.01, 0.00) -178: torsion ( 0.156, -0.381, -1.147) ( 0.156, -0.381, -1.146) ( 0.00, 0.00, 0.04) -178: vdw (-27.352, -28.373, 8.054) (-27.352, -28.372, 8.054) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 52.310, -52.160, 139.358) ( 52.367, -52.107, 139.378) ( 0.11, 0.10, 0.01) -178: bond ( 68.278, 40.654, 58.158) ( 68.324, 40.691, 58.170) ( 0.07, 0.09, 0.02) -178: angle (-14.590, -95.896, 93.389) (-14.578, -95.881, 93.396) ( 0.08, 0.02, 0.01) -178: torsion ( -1.966, 4.760, -13.239) ( -1.966, 4.761, -13.238) ( 0.00, 0.00, 0.01) -178: vdw ( 0.587, -1.677, 1.050) ( 0.587, -1.677, 1.050) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (164.485, -1750.099, 359.852) (164.514, -1750.044, 359.905) ( 0.02, 0.00, 0.01) -178: bond ( 87.415, -1695.554, 508.596) ( 87.436, -1695.507, 508.638) ( 0.02, 0.00, 0.01) -178: angle ( 80.485, -54.139, -148.780) ( 80.492, -54.130, -148.770) ( 0.01, 0.02, 0.01) -178: torsion ( 1.700, -7.304, 2.419) ( 1.699, -7.304, 2.419) ( 0.04, 0.00, 0.00) -178: vdw ( -5.114, 6.898, -2.383) ( -5.113, 6.898, -2.383) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-28.502, -72.471, 13.320) (-28.482, -72.459, 13.325) ( 0.07, 0.02, 0.04) -178: bond ( 14.638, -9.522, 7.122) ( 14.656, -9.515, 7.126) ( 0.12, 0.08, 0.06) -178: angle (-45.669, -63.224, 9.506) (-45.667, -63.221, 9.506) ( 0.00, 0.01, 0.00) -178: torsion ( -0.598, 0.771, 2.258) ( -0.598, 0.771, 2.258) ( 0.00, 0.01, 0.02) -178: vdw ( 4.797, 1.730, -6.454) ( 4.797, 1.731, -6.454) ( 0.01, 0.04, 0.00) -178: electro ( -1.671, -2.225, 0.889) ( -1.671, -2.225, 0.889) ( 0.00, 0.00, 0.00) -178: 19 (114.823, -41.665, -42.781) (114.872, -41.615, -42.731) ( 0.04, 0.12, 0.12) -178: bond ( 46.006, -62.726, -75.264) ( 46.042, -62.686, -75.226) ( 0.08, 0.06, 0.05) -178: angle ( 71.528, 17.445, 24.719) ( 71.541, 17.454, 24.730) ( 0.02, 0.05, 0.04) -178: torsion ( -0.887, -0.092, 4.539) ( -0.886, -0.091, 4.539) ( 0.02, 0.00, 0.01) -178: vdw ( -1.826, 3.708, 3.226) ( -1.825, 3.709, 3.226) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 ( 0.359, 94.777, 7.548) ( 0.409, 94.829, 7.594) ( 1.80, 0.06, 0.61) -178: bond (-39.306, 77.507, -9.832) (-39.267, 77.545, -9.795) ( 0.10, 0.05, 0.38) -178: angle ( 29.541, 14.158, 21.655) ( 29.551, 14.172, 21.664) ( 0.03, 0.10, 0.04) -178: torsion ( 0.559, -2.282, 2.657) ( 0.560, -2.282, 2.658) ( 0.01, 0.02, 0.02) -178: vdw ( 9.565, 5.394, -6.932) ( 9.566, 5.394, -6.932) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (-15.626, 9.796, -8.493) (-15.606, 9.807, -8.489) ( 0.13, 0.11, 0.05) -178: bond (-18.997, 12.730, -1.669) (-18.978, 12.738, -1.669) ( 0.10, 0.07, 0.00) -178: angle ( -9.429, -17.517, -26.477) ( -9.428, -17.515, -26.473) ( 0.01, 0.01, 0.01) -178: torsion ( 0.444, 0.852, 1.457) ( 0.444, 0.852, 1.457) ( 0.00, 0.00, 0.01) -178: vdw ( 12.356, 13.731, 18.195) ( 12.357, 13.731, 18.196) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 ( 16.790, -14.975, 7.995) ( 16.794, -14.970, 8.021) ( 0.02, 0.04, 0.32) -178: bond ( 0.839, -3.049, 9.710) ( 0.839, -3.047, 9.735) ( 0.01, 0.08, 0.26) -178: angle ( 17.920, -10.218, -4.742) ( 17.923, -10.215, -4.741) ( 0.02, 0.03, 0.01) -178: torsion ( 1.554, -3.125, -1.112) ( 1.554, -3.125, -1.112) ( 0.01, 0.00, 0.00) -178: vdw ( -3.522, 1.417, 4.139) ( -3.522, 1.417, 4.139) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( -3.383, 26.547, -7.292) ( -3.331, 26.599, -7.247) ( 1.52, 0.19, 0.62) -178: bond ( -5.729, -62.233, 5.658) ( -5.688, -62.197, 5.694) ( 0.72, 0.06, 0.64) -178: angle ( 3.696, 79.918, -15.987) ( 3.706, 79.932, -15.979) ( 0.27, 0.02, 0.05) -178: torsion ( 0.547, 3.703, 0.318) ( 0.547, 3.703, 0.319) ( 0.01, 0.01, 0.02) -178: vdw ( -1.897, 5.160, 2.720) ( -1.897, 5.160, 2.720) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 ( -8.564, -14.110, -19.019) ( -8.561, -14.092, -19.005) ( 0.04, 0.12, 0.08) -178: bond ( -0.478, -14.334, -12.772) ( -0.478, -14.319, -12.760) ( 0.00, 0.11, 0.10) -178: angle (-14.163, 1.214, -0.836) (-14.161, 1.216, -0.834) ( 0.02, 0.13, 0.17) -178: torsion ( 1.364, -0.748, 0.788) ( 1.364, -0.748, 0.788) ( 0.01, 0.01, 0.01) -178: vdw ( 4.712, -0.241, -6.199) ( 4.712, -0.241, -6.199) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 ( 15.923, 6.709, -14.172) ( 15.972, 6.759, -14.123) ( 0.30, 0.75, 0.35) -178: bond (-43.493, 18.715, 43.123) (-43.457, 18.755, 43.161) ( 0.08, 0.21, 0.09) -178: angle ( 52.144, -7.332, -54.175) ( 52.156, -7.322, -54.164) ( 0.02, 0.13, 0.02) -178: torsion ( 3.258, -0.518, -1.719) ( 3.259, -0.518, -1.718) ( 0.01, 0.01, 0.03) -178: vdw ( 4.014, -4.156, -1.402) ( 4.014, -4.156, -1.402) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 ( 8.967, 13.422, 21.262) ( 8.971, 13.430, 21.286) ( 0.05, 0.06, 0.11) -178: bond ( 2.558, -5.615, 13.404) ( 2.558, -5.611, 13.427) ( 0.03, 0.07, 0.17) -178: angle (-11.664, 4.967, 4.298) (-11.661, 4.970, 4.299) ( 0.02, 0.06, 0.02) -178: torsion ( -1.780, 1.821, 1.100) ( -1.780, 1.821, 1.100) ( 0.00, 0.01, 0.00) -178: vdw ( 19.854, 12.250, 2.460) ( 19.854, 12.250, 2.460) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-323.145, -271.799, 112.451) (-323.099, -271.749, 112.477) ( 0.01, 0.02, 0.02) -178: bond (-277.510, -232.743, 103.218) (-277.472, -232.705, 103.231) ( 0.01, 0.02, 0.01) -178: angle (-42.969, -37.089, 8.185) (-42.962, -37.077, 8.196) ( 0.02, 0.03, 0.14) -178: torsion ( -3.196, -2.651, 1.412) ( -3.196, -2.651, 1.412) ( 0.00, 0.01, 0.03) -178: vdw ( 0.465, 0.546, -0.326) ( 0.465, 0.546, -0.326) ( 0.00, 0.00, 0.00) -178: electro ( 0.066, 0.137, -0.038) ( 0.066, 0.137, -0.038) ( 0.00, 0.00, 0.00) -178: 28 ( -9.937, -12.237, -27.175) ( -9.933, -12.229, -27.152) ( 0.04, 0.06, 0.09) -178: bond ( -2.224, 5.760, -12.961) ( -2.224, 5.765, -12.939) ( 0.03, 0.08, 0.17) -178: angle ( -1.338, -21.273, -9.248) ( -1.335, -21.270, -9.247) ( 0.21, 0.01, 0.01) -178: torsion ( 0.876, -5.005, -2.380) ( 0.876, -5.005, -2.380) ( 0.00, 0.00, 0.00) -178: vdw ( -7.251, 8.281, -2.586) ( -7.251, 8.281, -2.586) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 ( 1.693, 12.470, 31.606) ( 1.696, 12.488, 31.620) ( 0.18, 0.14, 0.04) -178: bond ( 1.386, 19.430, 16.782) ( 1.386, 19.446, 16.793) ( 0.00, 0.08, 0.07) -178: angle ( 0.745, -13.698, 15.796) ( 0.748, -13.697, 15.798) ( 0.22, 0.01, 0.01) -178: torsion ( -0.853, 1.947, -2.184) ( -0.853, 1.947, -2.184) ( 0.01, 0.00, 0.00) -178: vdw ( 0.415, 4.792, 1.212) ( 0.416, 4.792, 1.212) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( 21.804, -19.915, 15.948) ( 21.825, -19.906, 15.952) ( 0.10, 0.05, 0.02) -178: bond ( 21.630, -12.881, 1.409) ( 21.650, -12.874, 1.409) ( 0.09, 0.06, 0.00) -178: angle ( -4.510, -5.515, 18.908) ( -4.509, -5.513, 18.912) ( 0.02, 0.04, 0.02) -178: torsion ( 0.258, 0.167, -2.434) ( 0.258, 0.167, -2.434) ( 0.00, 0.00, 0.01) -178: vdw ( 4.426, -1.686, -1.936) ( 4.427, -1.686, -1.936) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (-24.628, 9.539, -16.258) (-24.624, 9.545, -16.233) ( 0.02, 0.06, 0.16) -178: bond ( -1.471, 4.253, -13.478) ( -1.471, 4.256, -13.453) ( 0.02, 0.06, 0.18) -178: angle (-21.315, 8.697, 5.082) (-21.311, 8.700, 5.082) ( 0.02, 0.03, 0.01) -178: torsion ( -3.798, 2.727, 1.278) ( -3.798, 2.727, 1.278) ( 0.00, 0.00, 0.00) -178: vdw ( 1.957, -6.137, -9.140) ( 1.957, -6.137, -9.140) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 (267.216, 221.662, -108.445) (267.232, 221.677, -108.439) ( 0.01, 0.01, 0.01) -178: bond (250.100, 215.399, -125.960) (250.113, 215.408, -125.958) ( 0.01, 0.00, 0.00) -178: angle ( 2.594, 1.539, 7.794) ( 2.597, 1.544, 7.797) ( 0.10, 0.32, 0.04) -178: torsion ( 2.306, -0.267, 4.123) ( 2.306, -0.267, 4.123) ( 0.00, 0.00, 0.00) -178: vdw ( 12.243, 5.078, 5.570) ( 12.244, 5.078, 5.571) ( 0.00, 0.00, 0.00) -178: electro ( -0.028, -0.087, 0.029) ( -0.028, -0.087, 0.029) ( 0.00, 0.00, 0.00) -178: 33 ( 94.657, -75.303, 31.434) ( 94.664, -75.239, 31.434) ( 0.01, 0.09, 0.00) -178: bond ( -6.861, -41.473, 0.804) ( -6.859, -41.410, 0.804) ( 0.02, 0.15, 0.01) -178: angle ( 79.707, -13.015, 9.723) ( 79.711, -13.015, 9.723) ( 0.01, 0.00, 0.00) -178: torsion ( -2.073, 0.690, 17.856) ( -2.073, 0.690, 17.856) ( 0.00, 0.00, 0.00) -178: vdw ( 26.743, -24.254, 3.560) ( 26.743, -24.253, 3.560) ( 0.00, 0.00, 0.00) -178: electro ( -2.859, 2.749, -0.509) ( -2.859, 2.749, -0.509) ( 0.00, 0.00, 0.00) -178: 34 (-162.925, -385.483, 0.508) (-162.878, -385.447, 0.513) ( 0.03, 0.01, 0.25) -178: bond (-118.840, -234.811, 0.749) (-118.797, -234.783, 0.751) ( 0.04, 0.01, 0.17) -178: angle (-31.194, -139.586, 3.796) (-31.192, -139.579, 3.796) ( 0.01, 0.01, 0.02) -178: torsion ( 0.858, -0.272, -6.868) ( 0.858, -0.272, -6.867) ( 0.00, 0.00, 0.03) -178: vdw (-15.468, -14.017, 4.082) (-15.468, -14.017, 4.082) ( 0.00, 0.00, 0.00) -178: electro ( 1.719, 3.204, -1.249) ( 1.719, 3.204, -1.249) ( 0.00, 0.00, 0.00) -178: 35 (142.773, 236.088, -1.496) (142.802, 236.107, -1.493) ( 0.02, 0.01, 0.17) -178: bond (206.434, 163.892, 13.017) (206.460, 163.909, 13.018) ( 0.01, 0.01, 0.01) -178: angle (-39.945, 50.897, -7.365) (-39.944, 50.898, -7.365) ( 0.00, 0.00, 0.00) -178: torsion ( 0.431, -0.230, -3.930) ( 0.431, -0.230, -3.929) ( 0.00, 0.00, 0.03) -178: vdw (-27.097, 24.813, -4.027) (-27.097, 24.813, -4.027) ( 0.00, 0.00, 0.00) -178: electro ( 2.951, -3.283, 0.810) ( 2.951, -3.283, 0.810) ( 0.00, 0.00, 0.00) -178: 36 (-348.144, 45.726, -15.226) (-348.081, 45.755, -15.186) ( 0.02, 0.06, 0.26) -178: bond (-239.050, 39.747, -32.741) (-238.998, 39.769, -32.711) ( 0.02, 0.06, 0.09) -178: angle (-98.891, -1.257, 19.357) (-98.879, -1.249, 19.367) ( 0.01, 0.59, 0.05) -178: torsion (-12.409, 2.698, -2.484) (-12.409, 2.697, -2.484) ( 0.00, 0.03, 0.02) -178: vdw ( 2.205, 4.537, 0.642) ( 2.205, 4.537, 0.642) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 (260.970, 137.842, 191.207) (261.009, 137.882, 191.260) ( 0.02, 0.03, 0.03) -178: bond (191.217, 106.275, 118.659) (191.249, 106.307, 118.700) ( 0.02, 0.03, 0.03) -178: angle ( 64.540, 22.288, 66.066) ( 64.548, 22.296, 66.078) ( 0.01, 0.04, 0.02) -178: torsion ( 9.181, 7.136, 5.651) ( 9.180, 7.135, 5.651) ( 0.01, 0.01, 0.00) -178: vdw ( -3.968, 2.143, 0.831) ( -3.968, 2.143, 0.831) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 ( 16.136, 59.317, -86.231) ( 16.143, 59.328, -86.216) ( 0.04, 0.02, 0.02) -178: bond (-31.265, 54.954, -64.675) (-31.262, 54.964, -64.661) ( 0.01, 0.02, 0.02) -178: angle ( 44.812, 3.736, -18.493) ( 44.817, 3.737, -18.492) ( 0.01, 0.02, 0.01) -178: torsion ( 6.391, -0.139, -3.207) ( 6.390, -0.139, -3.208) ( 0.00, 0.00, 0.00) -178: vdw ( -3.801, 0.766, 0.144) ( -3.801, 0.766, 0.144) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-24.158, -54.978, 89.296) (-24.143, -54.974, 89.310) ( 0.06, 0.01, 0.02) -178: bond (-61.767, -23.258, 61.775) (-61.754, -23.257, 61.787) ( 0.02, 0.01, 0.02) -178: angle ( 34.251, -33.220, 21.730) ( 34.254, -33.218, 21.732) ( 0.01, 0.01, 0.01) -178: torsion ( 5.676, -2.819, 4.611) ( 5.675, -2.819, 4.611) ( 0.00, 0.01, 0.00) -178: vdw ( -2.318, 4.320, 1.179) ( -2.318, 4.320, 1.179) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 40 ( 26.973, 60.878, -82.459) ( 26.982, 60.894, -82.450) ( 0.03, 0.03, 0.01) -178: bond ( 49.149, 67.374, -37.914) ( 49.157, 67.388, -37.910) ( 0.02, 0.02, 0.01) -178: angle (-22.261, -6.635, -40.663) (-22.260, -6.635, -40.658) ( 0.01, 0.01, 0.01) -178: torsion ( -2.626, -1.535, -6.134) ( -2.626, -1.535, -6.134) ( 0.01, 0.01, 0.00) -178: vdw ( 2.712, 1.675, 2.252) ( 2.712, 1.675, 2.252) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 (-17.184, -55.174, 88.068) (-17.181, -55.171, 88.094) ( 0.02, 0.01, 0.03) -178: bond ( 16.566, -13.316, 86.606) ( 16.566, -13.315, 86.633) ( 0.00, 0.00, 0.03) -178: angle (-30.264, -36.708, 0.145) (-30.261, -36.704, 0.145) ( 0.01, 0.01, 0.00) -178: torsion ( -6.068, -5.375, 0.334) ( -6.068, -5.375, 0.334) ( 0.00, 0.00, 0.00) -178: vdw ( 2.582, 0.224, 0.982) ( 2.582, 0.224, 0.982) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 ( 11.928, 73.660, -65.040) ( 11.931, 73.665, -65.015) ( 0.03, 0.01, 0.04) -178: bond ( 19.792, 1.676, -61.552) ( 19.794, 1.675, -61.526) ( 0.01, 0.02, 0.04) -178: angle ( -6.567, 67.409, -0.277) ( -6.566, 67.413, -0.277) ( 0.01, 0.01, 0.00) -178: torsion ( -1.571, 7.699, -0.296) ( -1.572, 7.699, -0.296) ( 0.01, 0.00, 0.00) -178: vdw ( 0.274, -3.123, -2.916) ( 0.275, -3.123, -2.916) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 24 # gradients -178: ok 25 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (473.590, -2725.065, -91.006) (473.669, -2725.008, -90.997) ( 0.02, 0.00, 0.01) -178: bond (570.063, -2587.592, -73.527) (570.134, -2587.549, -73.519) ( 0.01, 0.00, 0.01) -178: angle (-97.632, -137.351, -17.200) (-97.625, -137.337, -17.201) ( 0.01, 0.01, 0.00) -178: torsion ( 0.039, 0.013, -0.294) ( 0.039, 0.013, -0.293) ( 0.00, 0.00, 0.05) -178: vdw ( 1.094, -0.150, 0.082) ( 1.094, -0.150, 0.082) ( 0.00, 0.00, 0.00) -178: electro ( 0.027, 0.016, -0.067) ( 0.027, 0.016, -0.067) ( 0.00, 0.00, 0.00) -178: 2 (456.237, -40.002, 47.232) (456.330, -39.924, 47.237) ( 0.02, 0.19, 0.01) -178: bond (484.272, -90.146, 51.927) (484.352, -90.080, 51.929) ( 0.02, 0.07, 0.00) -178: angle (-27.516, 51.039, -0.309) (-27.503, 51.050, -0.309) ( 0.05, 0.02, 0.01) -178: torsion ( 0.507, 0.271, -4.293) ( 0.507, 0.271, -4.290) ( 0.00, 0.00, 0.07) -178: vdw ( -1.088, -1.174, 0.018) ( -1.088, -1.174, 0.018) ( 0.01, 0.00, 0.00) -178: electro ( 0.062, 0.008, -0.111) ( 0.062, 0.008, -0.111) ( 0.00, 0.00, 0.00) -178: 3 (-439.682, 272.667, -20.145) (-439.604, 272.755, -20.140) ( 0.02, 0.03, 0.03) -178: bond (-434.344, 334.129, -31.017) (-434.277, 334.205, -31.016) ( 0.02, 0.02, 0.00) -178: angle ( 0.578, -64.603, -4.985) ( 0.589, -64.592, -4.984) ( 0.64, 0.02, 0.03) -178: torsion ( -1.894, -0.881, 16.709) ( -1.894, -0.881, 16.711) ( 0.00, 0.00, 0.01) -178: vdw ( -4.022, 4.022, -0.852) ( -4.022, 4.022, -0.852) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-2540.305, -769.727, -316.047) (-2540.258, -769.642, -316.037) ( 0.00, 0.01, 0.00) -178: bond (-2564.733, -676.690, -321.730) (-2564.698, -676.613, -321.723) ( 0.00, 0.01, 0.00) -178: angle ( 27.297, -91.996, 12.159) ( 27.308, -91.988, 12.161) ( 0.04, 0.01, 0.01) -178: torsion ( -0.005, -0.273, -6.256) ( -0.005, -0.273, -6.254) ( 0.00, 0.00, 0.02) -178: vdw ( -2.864, -0.768, -0.221) ( -2.864, -0.768, -0.220) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (152.615, 23.670, -20.267) (152.663, 23.722, -20.222) ( 0.03, 0.22, 0.22) -178: bond (210.345, -55.349, -26.984) (210.383, -55.310, -26.947) ( 0.02, 0.07, 0.14) -178: angle (-50.047, 74.481, 16.185) (-50.037, 74.494, 16.193) ( 0.02, 0.02, 0.05) -178: torsion ( 0.131, 0.423, -7.331) ( 0.131, 0.424, -7.330) ( 0.00, 0.01, 0.01) -178: vdw ( -7.814, 4.115, -2.137) ( -7.814, 4.115, -2.137) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (1785.590, 3194.715, 371.046) (1785.622, 3194.747, 371.062) ( 0.00, 0.00, 0.00) -178: bond (1706.986, 3075.895, 357.608) (1707.015, 3075.923, 357.623) ( 0.00, 0.00, 0.00) -178: angle ( 78.219, 118.734, 12.897) ( 78.222, 118.737, 12.898) ( 0.00, 0.00, 0.01) -178: torsion ( -0.042, -0.079, 0.498) ( -0.042, -0.079, 0.498) ( 0.00, 0.00, 0.01) -178: vdw ( 0.426, 0.166, 0.043) ( 0.426, 0.166, 0.043) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 ( 79.851, 46.237, 75.880) ( 79.900, 46.286, 75.900) ( 0.06, 0.11, 0.03) -178: bond ( 96.990, 49.734, 133.186) ( 97.033, 49.778, 133.199) ( 0.04, 0.09, 0.01) -178: angle (-23.803, 0.498, -50.811) (-23.797, 0.504, -50.804) ( 0.03, 0.28, 0.01) -178: torsion ( 3.659, -4.370, -7.003) ( 3.659, -4.370, -7.002) ( 0.00, 0.00, 0.01) -178: vdw ( 3.005, 0.375, 0.507) ( 3.005, 0.375, 0.507) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 ( 1.028, 17.661, -26.397) ( 1.031, 17.684, -26.388) ( 0.33, 0.13, 0.03) -178: bond ( 0.649, 28.028, -13.838) ( 0.649, 28.050, -13.832) ( 0.01, 0.08, 0.04) -178: angle ( 18.498, -10.591, -20.611) ( 18.501, -10.590, -20.608) ( 0.02, 0.01, 0.01) -178: torsion ( 0.531, 0.253, 0.537) ( 0.531, 0.253, 0.537) ( 0.00, 0.00, 0.00) -178: vdw (-18.650, -0.029, 7.514) (-18.650, -0.029, 7.514) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 ( -3.258, -11.551, 14.666) ( -3.254, -11.547, 14.693) ( 0.11, 0.04, 0.18) -178: bond ( 1.501, 1.340, 9.477) ( 1.502, 1.341, 9.504) ( 0.04, 0.04, 0.28) -178: angle ( 10.124, -22.656, 1.596) ( 10.127, -22.652, 1.596) ( 0.03, 0.02, 0.01) -178: torsion ( -0.444, -0.586, 0.153) ( -0.444, -0.586, 0.153) ( 0.00, 0.00, 0.00) -178: vdw (-14.439, 10.351, 3.440) (-14.439, 10.351, 3.440) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 ( 8.999, 23.828, -9.746) ( 9.046, 23.880, -9.699) ( 0.52, 0.22, 0.48) -178: bond (-48.888, 105.451, -60.397) (-48.852, 105.493, -60.360) ( 0.07, 0.04, 0.06) -178: angle ( 51.506, -71.132, 52.476) ( 51.518, -71.122, 52.486) ( 0.02, 0.01, 0.02) -178: torsion ( 2.888, -2.402, -0.834) ( 2.888, -2.402, -0.834) ( 0.01, 0.01, 0.03) -178: vdw ( 3.492, -8.089, -0.991) ( 3.493, -8.089, -0.991) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (168.618, -73.192, -8.367) (168.664, -73.142, -8.323) ( 0.03, 0.07, 0.52) -178: bond (174.455, -73.803, 12.300) (174.491, -73.766, 12.336) ( 0.02, 0.05, 0.29) -178: angle ( -5.169, 2.391, -28.800) ( -5.158, 2.404, -28.792) ( 0.20, 0.57, 0.03) -178: torsion ( -1.039, -0.893, 8.375) ( -1.039, -0.893, 8.376) ( 0.01, 0.02, 0.00) -178: vdw ( 0.371, -0.887, -0.242) ( 0.371, -0.887, -0.242) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 ( 29.009, -1.837, -22.246) ( 29.025, -1.824, -22.240) ( 0.06, 0.69, 0.03) -178: bond ( 19.172, -16.718, -8.157) ( 19.186, -16.707, -8.155) ( 0.07, 0.06, 0.03) -178: angle ( 12.531, 27.144, -26.134) ( 12.533, 27.146, -26.130) ( 0.01, 0.01, 0.01) -178: torsion ( -0.871, -4.448, 7.065) ( -0.871, -4.448, 7.065) ( 0.00, 0.00, 0.00) -178: vdw ( -1.823, -7.815, 4.980) ( -1.822, -7.815, 4.980) ( 0.02, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (-18.591, 20.067, 11.603) (-18.588, 20.071, 11.630) ( 0.02, 0.02, 0.24) -178: bond ( 0.549, 0.488, 6.488) ( 0.549, 0.488, 6.515) ( 0.01, 0.01, 0.42) -178: angle (-20.628, 20.227, 0.222) (-20.625, 20.230, 0.222) ( 0.02, 0.02, 0.00) -178: torsion ( -3.898, 9.473, -0.381) ( -3.898, 9.473, -0.381) ( 0.00, 0.00, 0.00) -178: vdw ( 5.386, -10.121, 5.274) ( 5.386, -10.120, 5.274) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 ( -4.732, 12.031, -27.864) ( -4.729, 12.039, -27.840) ( 0.06, 0.06, 0.08) -178: bond ( 1.186, -7.219, -16.041) ( 1.186, -7.214, -16.018) ( 0.00, 0.06, 0.14) -178: angle ( 3.461, 11.430, -4.894) ( 3.464, 11.433, -4.893) ( 0.08, 0.03, 0.01) -178: torsion ( -3.441, 8.521, -4.093) ( -3.441, 8.521, -4.093) ( 0.00, 0.00, 0.00) -178: vdw ( -5.938, -0.701, -2.837) ( -5.938, -0.701, -2.837) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-13.698, -11.039, 21.550) (-13.694, -11.022, 21.564) ( 0.03, 0.15, 0.06) -178: bond ( -4.106, -16.342, 14.622) ( -4.105, -16.327, 14.634) ( 0.02, 0.09, 0.08) -178: angle ( -9.290, 14.645, 13.733) ( -9.287, 14.646, 13.736) ( 0.03, 0.01, 0.02) -178: torsion ( 4.719, -6.094, -5.475) ( 4.719, -6.094, -5.475) ( 0.00, 0.00, 0.00) -178: vdw ( -5.020, -3.247, -1.330) ( -5.020, -3.247, -1.330) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 1.863, 81.697, 5.197) ( 1.890, 81.704, 5.198) ( 1.45, 0.01, 0.01) -178: bond (-16.753, 4.379, -1.879) (-16.726, 4.381, -1.879) ( 0.16, 0.04, 0.01) -178: angle ( 19.859, 78.705, 6.738) ( 19.860, 78.711, 6.738) ( 0.00, 0.01, 0.00) -178: torsion ( -0.066, -0.028, 0.522) ( -0.066, -0.028, 0.523) ( 0.00, 0.00, 0.02) -178: vdw ( -0.387, -0.730, -0.098) ( -0.387, -0.730, -0.098) ( 0.00, 0.00, 0.00) -178: electro ( -0.790, -0.630, -0.086) ( -0.790, -0.630, -0.086) ( 0.00, 0.00, 0.00) -178: 17 ( 16.835, 7.907, 3.018) ( 16.841, 7.936, 3.018) ( 0.03, 0.36, 0.02) -178: bond ( -0.453, 5.351, 0.238) ( -0.453, 5.379, 0.238) ( 0.01, 0.54, 0.00) -178: angle ( 16.859, 1.351, 1.571) ( 16.865, 1.351, 1.571) ( 0.03, 0.00, 0.01) -178: torsion ( -0.089, -0.042, 0.787) ( -0.089, -0.042, 0.788) ( 0.00, 0.00, 0.06) -178: vdw ( -0.202, 0.587, 0.186) ( -0.202, 0.587, 0.186) ( 0.00, 0.00, 0.00) -178: electro ( 0.721, 0.661, 0.236) ( 0.721, 0.661, 0.236) ( 0.00, 0.00, 0.00) -178: 18 (-99.292, 244.321, -59.455) (-99.240, 244.368, -59.409) ( 0.05, 0.02, 0.08) -178: bond (-148.417, 167.758, -176.834) (-148.375, 167.796, -176.797) ( 0.03, 0.02, 0.02) -178: angle ( 42.680, 72.995, 119.661) ( 42.689, 73.003, 119.671) ( 0.02, 0.01, 0.01) -178: torsion ( 1.407, 0.167, 0.022) ( 1.407, 0.167, 0.022) ( 0.02, 0.01, 0.00) -178: vdw ( 5.038, 3.401, -2.304) ( 5.038, 3.402, -2.304) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 96.583, -100.565, -112.965) ( 96.632, -100.532, -112.872) ( 0.05, 0.03, 0.08) -178: bond ( 89.102, -72.229, -82.360) ( 89.141, -72.204, -82.278) ( 0.04, 0.03, 0.10) -178: angle ( 6.652, -35.001, -29.477) ( 6.660, -34.996, -29.466) ( 0.12, 0.02, 0.04) -178: torsion ( -3.870, -4.736, -0.148) ( -3.869, -4.735, -0.147) ( 0.03, 0.03, 0.00) -178: vdw ( 4.700, 11.402, -0.981) ( 4.700, 11.402, -0.981) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (-96.914, -186.470, -88.497) (-96.882, -186.398, -88.448) ( 0.03, 0.04, 0.06) -178: bond (-78.790, -177.103, -33.032) (-78.764, -177.044, -32.992) ( 0.03, 0.03, 0.12) -178: angle (-37.779, -5.578, -57.772) (-37.775, -5.566, -57.764) ( 0.01, 0.22, 0.01) -178: torsion ( 3.007, -1.147, -2.059) ( 3.009, -1.147, -2.058) ( 0.05, 0.02, 0.03) -178: vdw ( 16.394, -2.558, 3.543) ( 16.395, -2.558, 3.543) ( 0.00, 0.01, 0.00) -178: electro ( 0.254, -0.083, 0.823) ( 0.254, -0.083, 0.823) ( 0.00, 0.00, 0.00) -178: 21 ( 18.115, -22.004, 18.288) ( 18.119, -22.001, 18.316) ( 0.02, 0.02, 0.15) -178: bond ( 2.140, 2.802, 20.123) ( 2.140, 2.803, 20.150) ( 0.01, 0.02, 0.13) -178: angle ( 15.176, -39.573, 3.891) ( 15.179, -39.570, 3.891) ( 0.02, 0.01, 0.00) -178: torsion ( 0.307, -0.893, 0.092) ( 0.307, -0.893, 0.092) ( 0.00, 0.01, 0.00) -178: vdw ( 0.491, 15.659, -5.817) ( 0.492, 15.659, -5.817) ( 0.04, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-42.548, 36.110, 101.283) (-42.494, 36.142, 101.373) ( 0.13, 0.09, 0.09) -178: bond (-23.994, 20.120, 152.420) (-23.949, 20.145, 152.498) ( 0.19, 0.13, 0.05) -178: angle (-15.950, 11.852, -46.633) (-15.942, 11.857, -46.621) ( 0.05, 0.04, 0.03) -178: torsion ( 1.770, 2.186, -0.008) ( 1.771, 2.188, -0.008) ( 0.06, 0.09, 0.00) -178: vdw ( -4.798, 2.484, -4.355) ( -4.798, 2.484, -4.355) ( 0.00, 0.00, 0.00) -178: electro ( 0.424, -0.532, -0.141) ( 0.424, -0.532, -0.141) ( 0.00, 0.00, 0.00) -178: 23 (-43.446, 32.619, -30.428) (-43.381, 32.658, -30.357) ( 0.15, 0.12, 0.24) -178: bond (-51.035, 39.009, -46.081) (-50.979, 39.040, -46.022) ( 0.11, 0.08, 0.13) -178: angle ( 8.095, -5.547, 21.069) ( 8.103, -5.543, 21.081) ( 0.10, 0.08, 0.06) -178: torsion ( -0.540, -0.735, 0.027) ( -0.538, -0.733, 0.027) ( 0.06, 0.15, 0.00) -178: vdw ( -0.067, -0.023, -5.994) ( -0.067, -0.023, -5.994) ( 0.00, 0.00, 0.00) -178: electro ( 0.101, -0.083, 0.550) ( 0.101, -0.083, 0.550) ( 0.00, 0.00, 0.00) -178: 24 ( 43.655, -32.377, -0.397) ( 43.704, -32.347, -0.301) ( 0.11, 0.09, 3.82) -178: bond ( 53.195, -40.302, 1.077) ( 53.234, -40.280, 1.160) ( 0.07, 0.06, 7.75) -178: angle (-12.815, 9.925, 0.448) (-12.807, 9.930, 0.461) ( 0.06, 0.05, 0.56) -178: torsion ( 0.338, 0.422, 0.009) ( 0.339, 0.424, 0.009) ( 0.04, 0.09, 0.00) -178: vdw ( 3.486, -2.810, -1.722) ( 3.486, -2.810, -1.722) ( 0.00, 0.00, 0.00) -178: electro ( -0.549, 0.389, -0.208) ( -0.549, 0.389, -0.208) ( 0.00, 0.00, 0.00) -178: 25 (-32.886, 25.469, 21.497) (-32.834, 25.503, 21.587) ( 0.16, 0.13, 0.42) -178: bond (-40.084, 29.921, 66.737) (-40.040, 29.947, 66.813) ( 0.11, 0.09, 0.12) -178: angle ( 3.923, -1.226, -49.132) ( 3.931, -1.221, -49.119) ( 0.20, 0.39, 0.03) -178: torsion ( -0.183, -0.218, 0.004) ( -0.181, -0.216, 0.004) ( 0.02, 0.04, 0.00) -178: vdw ( 3.666, -3.125, 4.567) ( 3.666, -3.124, 4.567) ( 0.00, 0.00, 0.00) -178: electro ( -0.209, 0.118, -0.679) ( -0.209, 0.118, -0.679) ( 0.00, 0.00, 0.00) -178: 26 ( 19.751, -10.864, -138.067) ( 19.814, -10.825, -138.002) ( 0.32, 0.36, 0.05) -178: bond (-33.426, 30.737, -202.437) (-33.371, 30.770, -202.385) ( 0.16, 0.11, 0.03) -178: angle ( 51.930, -40.568, 58.813) ( 51.936, -40.564, 58.827) ( 0.01, 0.01, 0.02) -178: torsion ( -0.221, -0.407, -0.147) ( -0.220, -0.405, -0.147) ( 0.02, 0.06, 0.00) -178: vdw ( 1.469, -0.626, 5.704) ( 1.469, -0.626, 5.704) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 ( 9.878, -7.268, 34.221) ( 9.891, -7.260, 34.237) ( 0.13, 0.10, 0.04) -178: bond ( 18.852, -13.640, 19.276) ( 18.863, -13.634, 19.287) ( 0.06, 0.04, 0.06) -178: angle (-12.238, 9.361, 18.582) (-12.237, 9.362, 18.585) ( 0.01, 0.01, 0.02) -178: torsion ( 2.363, 3.195, -0.052) ( 2.363, 3.196, -0.052) ( 0.01, 0.02, 0.00) -178: vdw ( 1.457, -6.242, -3.795) ( 1.457, -6.241, -3.795) ( 0.01, 0.00, 0.00) -178: electro ( -0.556, 0.058, 0.211) ( -0.556, 0.058, 0.211) ( 0.00, 0.00, 0.00) -178: 28 (-17.475, 14.834, -2.649) (-17.462, 14.842, -2.635) ( 0.07, 0.06, 0.54) -178: bond (-13.747, 11.035, -13.443) (-13.735, 11.043, -13.432) ( 0.08, 0.07, 0.08) -178: angle ( -5.564, 4.176, 9.118) ( -5.562, 4.176, 9.121) ( 0.02, 0.02, 0.04) -178: torsion ( 0.531, 0.676, 0.013) ( 0.531, 0.676, 0.013) ( 0.02, 0.03, 0.00) -178: vdw ( 1.658, -1.338, 0.526) ( 1.658, -1.338, 0.526) ( 0.00, 0.00, 0.01) -178: electro ( -0.354, 0.285, 1.137) ( -0.354, 0.285, 1.137) ( 0.00, 0.00, 0.00) -178: 29 (-40.695, 27.606, 93.442) (-40.693, 27.608, 93.464) ( 0.01, 0.01, 0.02) -178: bond ( -7.021, 2.002, 89.351) ( -7.022, 2.002, 89.373) ( 0.00, 0.01, 0.02) -178: angle (-45.674, 35.582, -4.385) (-45.672, 35.584, -4.385) ( 0.00, 0.00, 0.00) -178: torsion ( 1.551, 2.029, 0.076) ( 1.551, 2.029, 0.076) ( 0.01, 0.01, 0.00) -178: vdw ( 10.450, -12.007, 8.400) ( 10.450, -12.007, 8.400) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( -0.829, -1.200, 15.993) ( -0.825, -1.197, 16.022) ( 0.36, 0.23, 0.18) -178: bond ( -2.181, 1.471, 19.357) ( -2.181, 1.472, 19.386) ( 0.02, 0.02, 0.15) -178: angle ( 1.519, -1.155, 0.259) ( 1.522, -1.153, 0.259) ( 0.23, 0.17, 0.00) -178: torsion ( -0.839, -1.115, -0.010) ( -0.839, -1.115, -0.010) ( 0.02, 0.04, 0.00) -178: vdw ( 0.546, -0.339, -2.337) ( 0.546, -0.339, -2.337) ( 0.00, 0.00, 0.00) -178: electro ( 0.126, -0.061, -1.275) ( 0.126, -0.061, -1.275) ( 0.00, 0.00, 0.00) -178: 31 (-11.407, 8.124, 5.758) (-11.390, 8.134, 5.767) ( 0.15, 0.12, 0.16) -178: bond (-13.844, 10.469, 7.022) (-13.828, 10.478, 7.026) ( 0.11, 0.09, 0.06) -178: angle ( 0.011, -0.028, 0.060) ( 0.012, -0.028, 0.065) ( 0.00, 0.00, 0.03) -178: torsion ( -0.265, -0.344, -0.009) ( -0.264, -0.343, -0.009) ( 0.01, 0.02, 0.00) -178: vdw ( 1.683, -1.247, -1.020) ( 1.683, -1.247, -1.020) ( 0.00, 0.00, 0.01) -178: electro ( 1.008, -0.726, -0.295) ( 1.008, -0.726, -0.295) ( 0.00, 0.00, 0.00) -178: 32 (-52.345, -67.440, -40.041) (-52.327, -67.403, -40.025) ( 0.03, 0.06, 0.04) -178: bond (-50.873, -72.955, -43.899) (-50.855, -72.919, -43.886) ( 0.03, 0.05, 0.03) -178: angle ( -1.963, 5.893, -7.524) ( -1.963, 5.895, -7.521) ( 0.00, 0.03, 0.04) -178: torsion ( -4.234, 1.481, 2.446) ( -4.234, 1.481, 2.446) ( 0.01, 0.00, 0.00) -178: vdw ( 4.991, -2.441, 9.032) ( 4.992, -2.441, 9.032) ( 0.00, 0.00, 0.00) -178: electro ( -0.266, 0.581, -0.096) ( -0.266, 0.581, -0.096) ( 0.00, 0.00, 0.00) -178: 33 ( 60.735, -72.826, 144.796) ( 60.747, -72.793, 144.826) ( 0.02, 0.05, 0.02) -178: bond (101.827, -37.869, 196.831) (101.834, -37.846, 196.857) ( 0.01, 0.06, 0.01) -178: angle (-36.650, -45.180, -53.604) (-36.647, -45.170, -53.601) ( 0.01, 0.02, 0.00) -178: torsion ( -7.700, 2.459, 5.024) ( -7.698, 2.459, 5.024) ( 0.02, 0.01, 0.01) -178: vdw ( 3.258, 7.764, -3.454) ( 3.258, 7.764, -3.454) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 10.585, 0.388, 17.616) ( 10.635, 0.436, 17.664) ( 0.47, 1.87, 0.28) -178: bond ( -0.500, -12.373, 9.898) ( -0.463, -12.338, 9.934) ( 1.85, 0.29, 0.36) -178: angle ( 9.648, 15.499, 18.299) ( 9.659, 15.512, 18.311) ( 0.12, 0.08, 0.07) -178: torsion ( 4.643, -2.560, -5.629) ( 4.644, -2.560, -5.628) ( 0.02, 0.00, 0.01) -178: vdw ( -3.206, -0.178, -4.952) ( -3.206, -0.178, -4.952) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 (-15.954, -1.580, -30.115) (-15.945, -1.577, -30.093) ( 0.06, 0.20, 0.07) -178: bond (-16.793, -0.896, -30.319) (-16.787, -0.897, -30.298) ( 0.04, 0.01, 0.07) -178: angle ( 1.413, -0.380, -0.775) ( 1.417, -0.376, -0.774) ( 0.22, 0.12, 0.08) -178: torsion ( -0.703, 0.187, 0.384) ( -0.703, 0.187, 0.384) ( 0.01, 0.00, 0.00) -178: vdw ( 0.129, -0.491, 0.595) ( 0.129, -0.491, 0.595) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 ( 3.892, 26.603, 30.203) ( 3.901, 26.617, 30.215) ( 0.24, 0.05, 0.04) -178: bond (-14.715, 20.399, 18.854) (-14.709, 20.410, 18.864) ( 0.04, 0.06, 0.05) -178: angle ( 19.840, 2.318, 12.960) ( 19.843, 2.320, 12.962) ( 0.02, 0.08, 0.02) -178: torsion ( 1.928, 0.401, 1.070) ( 1.929, 0.401, 1.070) ( 0.01, 0.00, 0.01) -178: vdw ( -3.162, 3.486, -2.682) ( -3.162, 3.486, -2.682) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 ( 35.452, 17.308, 10.249) ( 35.477, 17.313, 10.254) ( 0.07, 0.03, 0.05) -178: bond ( 32.455, 9.782, -5.786) ( 32.479, 9.784, -5.785) ( 0.08, 0.02, 0.01) -178: angle ( 2.700, 4.121, 22.134) ( 2.701, 4.125, 22.137) ( 0.01, 0.08, 0.02) -178: torsion ( 0.010, 0.083, 0.194) ( 0.010, 0.083, 0.194) ( 0.00, 0.00, 0.00) -178: vdw ( 0.287, 3.322, -6.292) ( 0.287, 3.322, -6.292) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 26 # gradients -178: ok 27 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (230.770, 15.548, 47.534) (230.842, 15.637, 47.545) ( 0.03, 0.58, 0.02) -178: bond (121.169, 86.026, 47.443) (121.228, 86.103, 47.449) ( 0.05, 0.09, 0.01) -178: angle (114.073, -75.278, 10.957) (114.085, -75.265, 10.959) ( 0.01, 0.02, 0.02) -178: torsion ( 2.315, 2.076, -10.103) ( 2.315, 2.076, -10.100) ( 0.00, 0.01, 0.02) -178: vdw ( -6.787, 2.723, -0.763) ( -6.787, 2.723, -0.763) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( 31.074, -55.193, 28.644) ( 31.177, -55.120, 28.657) ( 0.33, 0.13, 0.05) -178: bond (105.357, -149.034, -5.246) (105.440, -148.979, -5.239) ( 0.08, 0.04, 0.14) -178: angle (-80.367, 107.149, -3.347) (-80.347, 107.165, -3.343) ( 0.02, 0.02, 0.11) -178: torsion ( 9.368, -1.776, 23.908) ( 9.368, -1.776, 23.910) ( 0.00, 0.00, 0.01) -178: vdw ( -3.283, -11.531, 13.329) ( -3.283, -11.531, 13.329) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-236.753, -106.456, -95.205) (-236.677, -106.370, -95.193) ( 0.03, 0.08, 0.01) -178: bond (-177.229, -86.227, -64.766) (-177.165, -86.154, -64.759) ( 0.04, 0.08, 0.01) -178: angle (-70.025, -29.241, -13.562) (-70.013, -29.228, -13.560) ( 0.02, 0.04, 0.02) -178: torsion ( 4.874, 3.954, -19.458) ( 4.874, 3.954, -19.456) ( 0.00, 0.00, 0.01) -178: vdw ( 5.628, 5.057, 2.581) ( 5.628, 5.057, 2.581) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-126.999, -160.981, -84.433) (-126.935, -160.889, -84.419) ( 0.05, 0.06, 0.02) -178: bond (-234.447, 24.970, -55.738) (-234.396, 25.050, -55.729) ( 0.02, 0.32, 0.02) -178: angle ( 99.611, -183.568, -21.468) ( 99.624, -183.556, -21.465) ( 0.01, 0.01, 0.01) -178: torsion ( 1.884, 1.751, -6.942) ( 1.884, 1.751, -6.941) ( 0.01, 0.01, 0.03) -178: vdw ( 5.953, -4.134, -0.285) ( 5.953, -4.134, -0.285) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (-22.500, 327.225, 82.973) (-22.421, 327.266, 82.984) ( 0.35, 0.01, 0.01) -178: bond ( 38.244, 121.228, 41.806) ( 38.319, 121.256, 41.813) ( 0.20, 0.02, 0.02) -178: angle (-54.031, 208.040, 36.291) (-54.027, 208.053, 36.292) ( 0.01, 0.01, 0.00) -178: torsion ( -1.949, -1.946, 7.573) ( -1.949, -1.946, 7.574) ( 0.00, 0.01, 0.02) -178: vdw ( -4.764, -0.097, -2.696) ( -4.764, -0.097, -2.696) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 ( 32.880, -339.346, -69.860) ( 32.955, -339.260, -69.851) ( 0.23, 0.03, 0.01) -178: bond ( 86.762, -175.637, -21.392) ( 86.824, -175.563, -21.387) ( 0.07, 0.04, 0.02) -178: angle (-51.939, -157.049, -49.092) (-51.926, -157.038, -49.090) ( 0.03, 0.01, 0.00) -178: torsion ( -0.579, -0.614, 2.947) ( -0.579, -0.614, 2.949) ( 0.01, 0.01, 0.08) -178: vdw ( -0.865, -6.374, -2.432) ( -0.865, -6.374, -2.432) ( 0.02, 0.00, 0.00) -178: electro ( -0.499, 0.329, 0.109) ( -0.499, 0.329, 0.109) ( 0.00, 0.00, 0.00) -178: 7 (133.858, 88.163, -4.538) (133.901, 88.209, -4.499) ( 0.03, 0.05, 0.86) -178: bond (120.107, -51.316, -45.582) (120.140, -51.282, -45.553) ( 0.03, 0.07, 0.06) -178: angle ( 14.796, 145.842, 41.461) ( 14.806, 145.853, 41.471) ( 0.07, 0.01, 0.02) -178: torsion ( -0.612, -0.558, 2.434) ( -0.612, -0.558, 2.435) ( 0.00, 0.00, 0.01) -178: vdw ( -0.433, -5.805, -2.852) ( -0.433, -5.804, -2.852) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 ( -8.961, 88.814, 12.903) ( -8.949, 88.851, 12.924) ( 0.13, 0.04, 0.16) -178: bond (-20.203, 101.675, 18.600) (-20.201, 101.710, 18.616) ( 0.01, 0.04, 0.09) -178: angle ( 38.037, -13.083, 7.156) ( 38.047, -13.081, 7.160) ( 0.03, 0.01, 0.06) -178: torsion (-21.767, -2.156, -9.606) (-21.768, -2.156, -9.606) ( 0.00, 0.00, 0.00) -178: vdw ( -5.028, 2.378, -3.247) ( -5.027, 2.378, -3.247) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 ( -1.781, 27.438, 6.210) ( -1.735, 27.485, 6.259) ( 2.59, 0.17, 0.79) -178: bond ( -2.842, -29.193, 13.720) ( -2.805, -29.158, 13.757) ( 1.28, 0.12, 0.27) -178: angle ( -6.775, 56.706, -9.037) ( -6.765, 56.718, -9.025) ( 0.15, 0.02, 0.13) -178: torsion ( 8.642, -0.633, 2.133) ( 8.642, -0.634, 2.133) ( 0.01, 0.02, 0.01) -178: vdw ( -0.806, 0.558, -0.606) ( -0.806, 0.558, -0.606) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (121.026, 97.357, 77.519) (121.076, 97.405, 77.566) ( 0.04, 0.05, 0.06) -178: bond ( 55.916, 58.881, 22.131) ( 55.952, 58.916, 22.168) ( 0.06, 0.06, 0.17) -178: angle ( 65.497, 37.697, 49.927) ( 65.510, 37.710, 49.937) ( 0.02, 0.04, 0.02) -178: torsion ( -1.399, -1.243, 5.820) ( -1.399, -1.243, 5.820) ( 0.00, 0.00, 0.01) -178: vdw ( 1.013, 2.022, -0.358) ( 1.013, 2.022, -0.358) ( 0.01, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (-178.441, 56.536, -12.123) (-178.391, 56.584, -12.076) ( 0.03, 0.09, 0.39) -178: bond (-113.413, 39.694, -12.800) (-113.376, 39.729, -12.764) ( 0.03, 0.09, 0.28) -178: angle (-63.583, 15.799, 0.304) (-63.571, 15.813, 0.315) ( 0.02, 0.08, 0.31) -178: torsion ( -0.164, -0.169, 0.725) ( -0.164, -0.169, 0.726) ( 0.00, 0.00, 0.03) -178: vdw ( -1.281, 1.211, -0.352) ( -1.281, 1.211, -0.352) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-309.585, 168.570, -61.479) (-309.474, 168.656, -61.471) ( 0.04, 0.05, 0.01) -178: bond (-261.125, 204.404, -58.888) (-261.025, 204.475, -58.884) ( 0.04, 0.03, 0.01) -178: angle (-44.453, -44.369, -0.417) (-44.442, -44.354, -0.417) ( 0.03, 0.03, 0.01) -178: torsion ( 0.061, -0.086, -0.605) ( 0.061, -0.086, -0.601) ( 0.00, 0.00, 0.25) -178: vdw ( -4.068, 8.620, -1.569) ( -4.068, 8.620, -1.569) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 ( 43.845, -102.204, 20.477) ( 43.934, -102.124, 20.483) ( 0.20, 0.08, 0.03) -178: bond (117.722, -98.093, 27.700) (117.798, -98.025, 27.703) ( 0.06, 0.07, 0.01) -178: angle (-74.835, -7.801, -6.628) (-74.822, -7.789, -6.628) ( 0.02, 0.15, 0.00) -178: torsion ( 0.024, -0.039, -0.234) ( 0.024, -0.039, -0.230) ( 0.00, 0.00, 0.08) -178: vdw ( 2.133, 2.565, -0.133) ( 2.133, 2.565, -0.133) ( 0.00, 0.00, 0.00) -178: electro ( -1.199, 1.164, -0.229) ( -1.199, 1.164, -0.229) ( 0.00, 0.00, 0.00) -178: 14 (-36.109, -48.858, 3.417) (-36.039, -48.759, 3.424) ( 0.20, 0.20, 0.21) -178: bond (-115.278, -76.367, -0.800) (-115.221, -76.279, -0.797) ( 0.05, 0.11, 0.30) -178: angle ( 71.512, 27.575, 3.506) ( 71.525, 27.586, 3.506) ( 0.02, 0.04, 0.01) -178: torsion ( 0.015, -0.022, -0.148) ( 0.015, -0.022, -0.145) ( 0.00, 0.00, 0.05) -178: vdw ( 8.156, -0.533, 0.952) ( 8.157, -0.533, 0.952) ( 0.00, 0.00, 0.00) -178: electro ( -0.515, 0.489, -0.092) ( -0.515, 0.489, -0.092) ( 0.00, 0.00, 0.00) -178: 15 ( 33.113, 48.660, -4.041) ( 33.209, 48.734, -4.035) ( 0.29, 0.15, 0.17) -178: bond ( 31.105, 131.273, -16.544) ( 31.189, 131.334, -16.541) ( 0.27, 0.05, 0.02) -178: angle ( -1.857, -74.929, 11.143) ( -1.845, -74.917, 11.143) ( 0.64, 0.02, 0.00) -178: torsion ( 0.027, -0.039, -0.263) ( 0.027, -0.039, -0.260) ( 0.00, 0.00, 0.08) -178: vdw ( 3.027, -7.745, 1.526) ( 3.027, -7.745, 1.526) ( 0.00, 0.00, 0.00) -178: electro ( 0.811, 0.101, 0.097) ( 0.811, 0.101, 0.097) ( 0.00, 0.00, 0.00) -178: 16 (121.317, -1.933, 14.143) (121.404, -1.852, 14.149) ( 0.07, 4.20, 0.04) -178: bond (133.239, -68.848, 24.454) (133.314, -68.779, 24.457) ( 0.06, 0.10, 0.01) -178: angle (-10.468, 68.924, -10.394) (-10.456, 68.937, -10.394) ( 0.12, 0.02, 0.00) -178: torsion ( 0.005, -0.025, -0.143) ( 0.005, -0.024, -0.140) ( 0.00, 0.00, 0.05) -178: vdw ( -2.434, -2.403, 0.153) ( -2.434, -2.403, 0.153) ( 0.00, 0.00, 0.00) -178: electro ( 0.975, 0.417, 0.073) ( 0.975, 0.417, 0.073) ( 0.00, 0.00, 0.00) -178: 17 (-325.590, 298.031, -75.555) (-325.500, 298.136, -75.547) ( 0.03, 0.04, 0.01) -178: bond (-371.855, 211.563, -66.837) (-371.779, 211.658, -66.833) ( 0.02, 0.04, 0.01) -178: angle ( 55.346, 85.009, -7.558) ( 55.360, 85.020, -7.558) ( 0.03, 0.01, 0.00) -178: torsion ( 0.036, -0.026, -0.174) ( 0.037, -0.026, -0.170) ( 0.00, 0.00, 0.06) -178: vdw ( -9.118, 1.484, -0.986) ( -9.118, 1.484, -0.986) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (164.570, -216.301, 59.167) (164.657, -216.222, 59.174) ( 0.05, 0.04, 0.01) -178: bond (138.178, -139.130, 38.931) (138.251, -139.065, 38.934) ( 0.05, 0.05, 0.01) -178: angle ( 25.727, -77.475, 12.790) ( 25.740, -77.460, 12.791) ( 0.05, 0.02, 0.00) -178: torsion ( -0.695, 0.990, 6.900) ( -0.695, 0.990, 6.903) ( 0.00, 0.01, 0.04) -178: vdw ( 2.153, -5.046, 0.612) ( 2.153, -5.046, 0.612) ( 0.00, 0.00, 0.00) -178: electro ( -0.792, 4.359, -0.065) ( -0.792, 4.359, -0.065) ( 0.00, 0.00, 0.00) -178: 19 (-965.766, 2663.086, -575.860) (-965.690, 2663.170, -575.850) ( 0.01, 0.00, 0.00) -178: bond (-1418.917, 2382.703, -443.048) (-1418.856, 2382.777, -443.040) ( 0.00, 0.00, 0.00) -178: angle (447.095, 281.029, -129.732) (447.109, 281.038, -129.733) ( 0.00, 0.00, 0.00) -178: torsion ( 0.024, 0.039, 0.308) ( 0.024, 0.039, 0.309) ( 0.00, 0.00, 0.05) -178: vdw ( 6.033, -0.685, -3.387) ( 6.033, -0.685, -3.387) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (114.232, -437.606, 83.440) (114.289, -437.539, 83.444) ( 0.05, 0.02, 0.00) -178: bond (358.499, -354.381, 86.813) (358.545, -354.320, 86.816) ( 0.01, 0.02, 0.00) -178: angle (-245.243, -83.323, -1.702) (-245.232, -83.318, -1.702) ( 0.00, 0.01, 0.01) -178: torsion ( 0.110, -0.237, -1.547) ( 0.110, -0.237, -1.546) ( 0.00, 0.00, 0.07) -178: vdw ( 0.866, 0.335, -0.124) ( 0.866, 0.335, -0.124) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (1412.002, -2219.798, 590.177) (1412.038, -2219.762, 590.203) ( 0.00, 0.00, 0.00) -178: bond (1625.070, -1930.637, 478.096) (1625.097, -1930.605, 478.116) ( 0.00, 0.00, 0.00) -178: angle (-197.172, -290.361, 113.648) (-197.163, -290.357, 113.653) ( 0.00, 0.00, 0.00) -178: torsion ( 0.078, -0.157, -1.123) ( 0.078, -0.157, -1.123) ( 0.00, 0.00, 0.02) -178: vdw (-21.130, 1.015, -0.657) (-21.129, 1.015, -0.657) ( 0.00, 0.00, 0.00) -178: electro ( 5.156, 0.342, 0.213) ( 5.156, 0.342, 0.213) ( 0.00, 0.00, 0.00) -178: 22 (-366.659, -78.515, -15.951) (-366.643, -78.496, -15.948) ( 0.00, 0.02, 0.02) -178: bond (-171.955, -219.996, -39.220) (-171.945, -219.980, -39.219) ( 0.01, 0.01, 0.00) -178: angle (-23.182, 13.743, 24.534) (-23.181, 13.744, 24.536) ( 0.01, 0.01, 0.01) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw (-160.520, 122.573, -1.512) (-160.516, 122.575, -1.512) ( 0.00, 0.00, 0.03) -178: electro (-11.002, 5.165, 0.246) (-11.002, 5.165, 0.246) ( 0.00, 0.00, 0.00) -178: 23 (-22.584, 54.833, 6.425) (-22.566, 54.848, 6.428) ( 0.08, 0.03, 0.05) -178: bond ( 15.086, 13.833, 6.673) ( 15.101, 13.845, 6.676) ( 0.09, 0.09, 0.04) -178: angle (-45.622, 49.256, 1.036) (-45.620, 49.258, 1.036) ( 0.01, 0.01, 0.01) -178: torsion ( 0.047, 0.044, -0.198) ( 0.047, 0.044, -0.198) ( 0.00, 0.00, 0.01) -178: vdw ( 7.493, -8.141, -1.046) ( 7.493, -8.141, -1.046) ( 0.00, 0.00, 0.00) -178: electro ( 0.412, -0.158, -0.040) ( 0.412, -0.158, -0.040) ( 0.00, 0.00, 0.00) -178: 24 (-16.608, -19.937, -12.909) (-16.604, -19.911, -12.905) ( 0.02, 0.13, 0.03) -178: bond ( -3.330, -18.505, 2.198) ( -3.329, -18.479, 2.198) ( 0.02, 0.14, 0.01) -178: angle (-13.113, -0.092, -20.627) (-13.110, -0.092, -20.624) ( 0.02, 0.00, 0.02) -178: torsion ( 0.001, -0.003, -0.022) ( 0.001, -0.003, -0.022) ( 0.00, 0.00, 0.00) -178: vdw ( -0.167, -1.338, 5.543) ( -0.167, -1.338, 5.543) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 ( 11.683, 5.989, 18.013) ( 11.692, 5.996, 18.033) ( 0.07, 0.12, 0.11) -178: bond ( 19.057, 11.460, 31.582) ( 19.064, 11.462, 31.601) ( 0.03, 0.02, 0.06) -178: angle (-13.425, 45.799, -8.517) (-13.423, 45.803, -8.516) ( 0.02, 0.01, 0.01) -178: torsion ( -0.014, -0.022, 0.017) ( -0.014, -0.022, 0.017) ( 0.00, 0.00, 0.00) -178: vdw ( 6.066, -51.248, -5.069) ( 6.066, -51.246, -5.069) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 ( 0.724, -29.231, -9.886) ( 0.729, -29.220, -9.867) ( 0.37, 0.04, 0.20) -178: bond ( 4.372, -9.327, -14.621) ( 4.374, -9.320, -14.603) ( 0.04, 0.08, 0.13) -178: angle ( -0.345, -31.995, 20.315) ( -0.342, -31.992, 20.316) ( 0.13, 0.01, 0.00) -178: torsion ( -6.009, 0.002, -1.801) ( -6.009, 0.002, -1.801) ( 0.00, 0.00, 0.00) -178: vdw ( 2.706, 12.090, -13.779) ( 2.706, 12.090, -13.778) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (-25.773, 20.839, -2.648) (-25.754, 20.850, -2.643) ( 0.07, 0.06, 0.18) -178: bond (-26.324, 19.256, -7.192) (-26.307, 19.266, -7.191) ( 0.07, 0.05, 0.02) -178: angle ( -1.773, -2.324, 0.259) ( -1.772, -2.322, 0.263) ( 0.07, 0.11, 0.09) -178: torsion ( 2.286, 4.628, 4.034) ( 2.286, 4.628, 4.034) ( 0.00, 0.00, 0.00) -178: vdw ( 0.038, -0.721, 0.252) ( 0.038, -0.721, 0.252) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 ( 31.717, 10.764, 4.950) ( 31.735, 10.776, 4.955) ( 0.06, 0.11, 0.10) -178: bond ( 24.691, 19.128, 8.139) ( 24.707, 19.138, 8.140) ( 0.07, 0.05, 0.02) -178: angle ( 4.802, -5.862, -0.807) ( 4.803, -5.860, -0.803) ( 0.04, 0.04, 0.26) -178: torsion ( 3.079, -3.340, -1.493) ( 3.079, -3.340, -1.494) ( 0.00, 0.00, 0.00) -178: vdw ( -0.855, 0.838, -0.889) ( -0.855, 0.838, -0.889) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 ( 17.273, -9.621, 3.628) ( 17.287, -9.611, 3.639) ( 0.08, 0.11, 0.30) -178: bond ( 27.772, -19.828, 22.921) ( 27.785, -19.821, 22.930) ( 0.05, 0.03, 0.04) -178: angle ( -7.655, -43.113, -27.996) ( -7.653, -43.111, -27.993) ( 0.03, 0.01, 0.01) -178: torsion ( -0.003, 0.001, 0.005) ( -0.003, 0.001, 0.005) ( 0.00, 0.00, 0.00) -178: vdw ( -2.841, 53.319, 8.698) ( -2.841, 53.320, 8.698) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( 8.872, 4.980, -31.183) ( 8.880, 4.987, -31.164) ( 0.10, 0.15, 0.06) -178: bond ( 14.300, 12.483, -24.570) ( 14.306, 12.488, -24.553) ( 0.04, 0.04, 0.07) -178: angle ( -5.491, -6.853, -6.683) ( -5.488, -6.850, -6.681) ( 0.05, 0.05, 0.02) -178: torsion ( -0.006, 0.007, 0.000) ( -0.006, 0.007, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 0.068, -0.657, 0.070) ( 0.068, -0.657, 0.070) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (-38.803, 21.558, -3.759) (-38.796, 21.575, -3.747) ( 0.02, 0.08, 0.31) -178: bond ( -9.767, 20.602, 16.092) ( -9.764, 20.617, 16.101) ( 0.03, 0.07, 0.06) -178: angle (-39.187, 1.263, -25.384) (-39.183, 1.265, -25.382) ( 0.01, 0.14, 0.01) -178: torsion ( 0.002, -0.008, 0.011) ( 0.002, -0.008, 0.011) ( 0.00, 0.00, 0.00) -178: vdw ( 10.149, -0.299, 5.522) ( 10.150, -0.299, 5.522) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 ( -1.413, -33.007, -7.791) ( -1.399, -32.990, -7.786) ( 0.98, 0.05, 0.06) -178: bond (-17.356, -19.718, -3.615) (-17.344, -19.703, -3.614) ( 0.07, 0.08, 0.01) -178: angle ( 25.951, -21.946, -4.917) ( 25.953, -21.945, -4.913) ( 0.01, 0.01, 0.08) -178: torsion ( 0.013, 0.004, -0.083) ( 0.013, 0.004, -0.083) ( 0.00, 0.00, 0.00) -178: vdw (-10.021, 8.654, 0.824) (-10.021, 8.654, 0.824) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 14.342, 25.091, 24.049) ( 14.347, 25.101, 24.069) ( 0.04, 0.04, 0.08) -178: bond ( -8.159, 14.049, 22.197) ( -8.157, 14.056, 22.215) ( 0.03, 0.05, 0.08) -178: angle ( 25.372, 11.763, 1.871) ( 25.375, 11.766, 1.872) ( 0.01, 0.03, 0.07) -178: torsion ( -0.032, -0.072, 0.034) ( -0.032, -0.072, 0.034) ( 0.00, 0.00, 0.00) -178: vdw ( -2.839, -0.649, -0.052) ( -2.839, -0.649, -0.052) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 14.982, 24.879, -21.566) ( 14.985, 24.891, -21.547) ( 0.02, 0.05, 0.09) -178: bond ( -1.186, 18.722, -25.133) ( -1.186, 18.732, -25.115) ( 0.01, 0.05, 0.07) -178: angle ( 16.567, 6.266, 3.891) ( 16.570, 6.268, 3.893) ( 0.02, 0.04, 0.04) -178: torsion ( 0.018, 0.066, 0.048) ( 0.018, 0.066, 0.048) ( 0.00, 0.00, 0.00) -178: vdw ( -0.417, -0.174, -0.372) ( -0.417, -0.174, -0.372) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 ( 4.828, 0.430, 0.212) ( 4.842, 0.451, 0.213) ( 0.29, 0.89, 0.02) -178: bond ( 1.611, 2.181, -0.163) ( 1.621, 2.200, -0.162) ( 0.63, 0.86, 0.00) -178: angle ( 3.124, -2.253, 0.734) ( 3.127, -2.251, 0.734) ( 0.12, 0.08, 0.00) -178: torsion ( 0.021, -0.030, -0.197) ( 0.021, -0.030, -0.196) ( 0.00, 0.00, 0.02) -178: vdw ( -0.881, 1.566, -0.324) ( -0.881, 1.566, -0.324) ( 0.00, 0.00, 0.00) -178: electro ( 0.953, -1.035, 0.162) ( 0.953, -1.035, 0.162) ( 0.00, 0.00, 0.00) -178: 36 (-38.521, 8.137, -5.650) (-38.493, 8.143, -5.648) ( 0.07, 0.08, 0.03) -178: bond (-41.790, 5.311, -5.340) (-41.762, 5.312, -5.339) ( 0.07, 0.01, 0.01) -178: angle ( 0.354, 2.444, -0.335) ( 0.354, 2.449, -0.335) ( 0.00, 0.22, 0.00) -178: torsion ( 0.022, -0.032, -0.207) ( 0.022, -0.032, -0.206) ( 0.00, 0.00, 0.01) -178: vdw ( 2.141, 0.498, 0.160) ( 2.141, 0.498, 0.160) ( 0.00, 0.01, 0.00) -178: electro ( 0.751, -0.084, 0.071) ( 0.751, -0.084, 0.071) ( 0.00, 0.00, 0.00) -178: 37 (-21.113, 33.562, -7.402) (-21.104, 33.587, -7.401) ( 0.05, 0.07, 0.03) -178: bond (-17.334, 38.426, -7.733) (-17.329, 38.450, -7.732) ( 0.03, 0.06, 0.01) -178: angle ( -3.889, -1.784, -0.159) ( -3.885, -1.783, -0.159) ( 0.12, 0.05, 0.00) -178: torsion ( -0.003, 0.004, 0.027) ( -0.003, 0.004, 0.028) ( 0.00, 0.00, 0.00) -178: vdw ( 0.176, -2.175, 0.348) ( 0.176, -2.175, 0.348) ( 0.00, 0.00, 0.00) -178: electro ( -0.062, -0.910, 0.114) ( -0.062, -0.910, 0.114) ( 0.00, 0.00, 0.00) -178: 38 ( -5.431, -0.451, 0.024) ( -5.417, -0.431, 0.025) ( 0.26, 0.91, 0.00) -178: bond ( -1.879, -2.467, 0.180) ( -1.868, -2.448, 0.180) ( 0.57, 0.74, 0.00) -178: angle ( -0.324, 0.244, 0.014) ( -0.321, 0.246, 0.014) ( 0.11, 0.05, 0.00) -178: torsion ( -0.045, 0.066, 0.437) ( -0.045, 0.066, 0.437) ( 0.00, 0.00, 0.03) -178: vdw ( -1.909, 0.542, -0.273) ( -1.909, 0.542, -0.273) ( 0.00, 0.00, 0.00) -178: electro ( -1.274, 1.163, -0.334) ( -1.274, 1.163, -0.334) ( 0.00, 0.00, 0.00) -178: 39 (204.595, -232.813, 17.423) (204.607, -232.783, 17.424) ( 0.01, 0.01, 0.00) -178: bond (-25.243, -90.642, 9.182) (-25.240, -90.615, 9.182) ( 0.01, 0.03, 0.01) -178: angle ( 46.593, -12.125, 8.430) ( 46.598, -12.125, 8.430) ( 0.01, 0.00, 0.00) -178: torsion ( 0.323, -0.400, -3.056) ( 0.323, -0.400, -3.055) ( 0.00, 0.00, 0.02) -178: vdw (176.635, -118.304, 3.193) (176.640, -118.302, 3.193) ( 0.00, 0.00, 0.02) -178: electro ( 6.286, -11.341, -0.326) ( 6.286, -11.341, -0.326) ( 0.00, 0.00, 0.00) -178: ok 28 # gradients -178: ok 29 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-483.685, -788.434, -25.900) (-483.635, -788.379, -25.858) ( 0.01, 0.01, 0.16) -178: bond (-123.483, -133.688, 12.161) (-123.445, -133.645, 12.191) ( 0.03, 0.03, 0.25) -178: angle (-359.908, -649.896, -38.074) (-359.897, -649.884, -38.062) ( 0.00, 0.00, 0.03) -178: torsion ( 2.101, -1.457, 2.833) ( 2.101, -1.457, 2.833) ( 0.02, 0.02, 0.02) -178: vdw ( -2.395, -3.392, -2.820) ( -2.395, -3.392, -2.820) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-150.289, 75.914, 142.318) (-150.239, 75.954, 142.365) ( 0.03, 0.05, 0.03) -178: bond ( 9.834, 50.544, -146.894) ( 9.875, 50.571, -146.855) ( 0.41, 0.05, 0.03) -178: angle (-153.746, 27.483, 293.328) (-153.736, 27.495, 293.336) ( 0.01, 0.04, 0.00) -178: torsion ( -6.223, -2.600, -3.652) ( -6.222, -2.599, -3.651) ( 0.01, 0.03, 0.02) -178: vdw ( -0.155, 0.487, -0.464) ( -0.155, 0.487, -0.464) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (118.446, 171.114, -465.743) (118.500, 171.156, -465.699) ( 0.04, 0.02, 0.01) -178: bond (-19.118, 50.713, -154.500) (-19.073, 50.747, -154.471) ( 0.24, 0.07, 0.02) -178: angle (137.091, 91.897, -324.372) (137.099, 91.904, -324.357) ( 0.01, 0.01, 0.00) -178: torsion ( -0.601, 28.940, 16.482) ( -0.601, 28.940, 16.483) ( 0.00, 0.00, 0.00) -178: vdw ( 1.074, -0.436, -3.354) ( 1.074, -0.436, -3.354) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-86.609, 439.014, 711.149) (-86.565, 439.062, 711.205) ( 0.05, 0.01, 0.01) -178: bond (-32.932, 73.361, 171.694) (-32.901, 73.397, 171.737) ( 0.09, 0.05, 0.03) -178: angle (-54.988, 361.477, 537.547) (-54.976, 361.488, 537.560) ( 0.02, 0.00, 0.00) -178: torsion ( 0.844, 1.591, -0.716) ( 0.845, 1.592, -0.716) ( 0.04, 0.03, 0.01) -178: vdw ( 0.467, 2.585, 2.624) ( 0.467, 2.585, 2.624) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 ( -7.567, -638.470, 59.542) ( -7.494, -638.410, 59.578) ( 0.97, 0.01, 0.06) -178: bond (236.905, -169.810, 6.565) (236.972, -169.758, 6.592) ( 0.03, 0.03, 0.41) -178: angle (-212.896, -410.032, 140.931) (-212.889, -410.024, 140.940) ( 0.00, 0.00, 0.01) -178: torsion (-26.430, -66.832, -87.390) (-26.430, -66.832, -87.390) ( 0.00, 0.00, 0.00) -178: vdw ( -5.147, 8.205, -0.565) ( -5.147, 8.205, -0.565) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (228.653, 260.133, 44.807) (228.739, 260.195, 44.834) ( 0.04, 0.02, 0.06) -178: bond (-54.553, -97.251, 136.985) (-54.476, -97.200, 137.006) ( 0.14, 0.05, 0.02) -178: angle (241.657, 321.716, -125.937) (241.665, 321.726, -125.930) ( 0.00, 0.00, 0.00) -178: torsion ( 33.723, 32.553, 36.486) ( 33.724, 32.554, 36.486) ( 0.00, 0.00, 0.00) -178: vdw ( 8.350, 3.286, -3.257) ( 8.350, 3.286, -3.257) ( 0.00, 0.00, 0.00) -178: electro ( -0.524, -0.171, 0.530) ( -0.524, -0.171, 0.530) ( 0.00, 0.00, 0.00) -178: 7 (-587.438, -143.305, 11.645) (-587.363, -143.225, 11.664) ( 0.01, 0.06, 0.17) -178: bond (-298.842, -73.718, 17.820) (-298.773, -73.651, 17.834) ( 0.02, 0.09, 0.08) -178: angle (-258.526, -67.862, -17.538) (-258.520, -67.851, -17.531) ( 0.00, 0.02, 0.04) -178: torsion (-39.427, -2.663, 13.927) (-39.427, -2.663, 13.926) ( 0.00, 0.00, 0.01) -178: vdw ( 9.955, 0.661, -2.710) ( 9.955, 0.661, -2.710) ( 0.00, 0.00, 0.00) -178: electro ( -0.598, 0.279, 0.145) ( -0.598, 0.279, 0.145) ( 0.00, 0.00, 0.00) -178: 8 ( 45.410, 31.974, 493.709) ( 45.471, 32.044, 493.748) ( 0.13, 0.22, 0.01) -178: bond (-37.015, 339.079, 109.544) (-36.964, 339.142, 109.578) ( 0.14, 0.02, 0.03) -178: angle ( 63.762, -301.464, 382.571) ( 63.773, -301.456, 382.577) ( 0.02, 0.00, 0.00) -178: torsion ( 14.673, 1.679, -0.383) ( 14.672, 1.679, -0.383) ( 0.00, 0.00, 0.02) -178: vdw ( 3.991, -7.321, 1.976) ( 3.991, -7.320, 1.976) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 9 (360.867, 242.908, -676.023) (360.927, 242.947, -675.950) ( 0.02, 0.02, 0.01) -178: bond (152.916, 8.014, -198.640) (152.966, 8.044, -198.571) ( 0.03, 0.37, 0.03) -178: angle (227.853, 245.387, -443.490) (227.864, 245.396, -443.485) ( 0.00, 0.00, 0.00) -178: torsion (-13.958, -16.520, -43.857) (-13.958, -16.521, -43.857) ( 0.00, 0.00, 0.00) -178: vdw ( -5.702, 5.042, 10.533) ( -5.702, 5.042, 10.533) ( 0.00, 0.01, 0.00) -178: electro ( -0.242, 0.986, -0.569) ( -0.242, 0.986, -0.569) ( 0.00, 0.00, 0.00) -178: 10 (-111.605, -180.030, 561.474) (-111.548, -179.947, 561.506) ( 0.05, 0.05, 0.01) -178: bond ( 67.468, 54.576, -12.563) ( 67.512, 54.651, -12.535) ( 0.07, 0.14, 0.22) -178: angle (-184.159, -249.578, 505.421) (-184.147, -249.570, 505.426) ( 0.01, 0.00, 0.00) -178: torsion ( 13.823, 16.842, 62.209) ( 13.823, 16.842, 62.209) ( 0.00, 0.00, 0.00) -178: vdw ( -9.154, -2.355, 6.685) ( -9.154, -2.355, 6.685) ( 0.00, 0.00, 0.00) -178: electro ( 0.418, 0.486, -0.279) ( 0.418, 0.486, -0.279) ( 0.00, 0.00, 0.00) -178: 11 ( 38.790, -27.584, -102.068) ( 38.833, -27.533, -102.027) ( 0.11, 0.18, 0.04) -178: bond (-120.065, -106.033, 79.009) (-120.030, -105.994, 79.042) ( 0.03, 0.04, 0.04) -178: angle (150.692, 64.751, -222.033) (150.700, 64.762, -222.025) ( 0.01, 0.02, 0.00) -178: torsion ( 7.707, 14.295, 42.537) ( 7.708, 14.295, 42.537) ( 0.00, 0.00, 0.00) -178: vdw ( 0.455, -0.597, -1.581) ( 0.455, -0.597, -1.581) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (315.995, -171.132, -664.068) (316.042, -171.087, -664.013) ( 0.01, 0.03, 0.01) -178: bond ( 87.522, -58.387, -171.625) ( 87.557, -58.353, -171.583) ( 0.04, 0.06, 0.02) -178: angle (229.808, -113.542, -492.188) (229.819, -113.531, -492.175) ( 0.00, 0.01, 0.00) -178: torsion ( -0.960, 0.838, -0.805) ( -0.960, 0.839, -0.805) ( 0.04, 0.04, 0.01) -178: vdw ( -0.375, -0.042, 0.550) ( -0.375, -0.042, 0.550) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 (222.439, -937.863, 264.573) (222.468, -937.828, 264.632) ( 0.01, 0.00, 0.02) -178: bond (-46.368, -89.865, 59.959) (-46.335, -89.841, 60.025) ( 0.07, 0.03, 0.11) -178: angle (258.667, -818.948, 227.732) (258.669, -818.936, 227.731) ( 0.00, 0.00, 0.00) -178: torsion ( 9.754, -28.354, -26.126) ( 9.749, -28.354, -26.131) ( 0.06, 0.00, 0.02) -178: vdw ( 0.300, 0.067, 3.587) ( 0.300, 0.067, 3.587) ( 0.00, 0.00, 0.00) -178: electro ( 0.085, -0.764, -0.579) ( 0.085, -0.764, -0.579) ( 0.00, 0.00, 0.00) -178: 14 (-757.574, 461.942, 328.683) (-757.618, 461.994, 328.644) ( 0.01, 0.01, 0.01) -178: bond ( 0.586, -45.719, 2.500) ( 0.597, -45.671, 2.514) ( 0.66, 0.11, 0.57) -178: angle (-779.027, 502.723, 295.552) (-779.044, 502.728, 295.532) ( 0.00, 0.00, 0.01) -178: torsion ( 18.184, 6.220, 25.946) ( 18.147, 6.220, 25.912) ( 0.20, 0.00, 0.13) -178: vdw ( 2.459, -1.220, 3.406) ( 2.459, -1.220, 3.406) ( 0.00, 0.00, 0.00) -178: electro ( 0.223, -0.062, 1.279) ( 0.223, -0.062, 1.279) ( 0.00, 0.00, 0.00) -178: 15 ( 96.111, 521.505, -194.221) ( 96.129, 521.512, -194.178) ( 0.02, 0.00, 0.02) -178: bond ( 1.977, 0.804, 3.060) ( 1.996, 0.807, 3.104) ( 0.92, 0.24, 1.44) -178: angle (106.071, 506.715, -199.983) (106.072, 506.720, -199.984) ( 0.00, 0.00, 0.00) -178: torsion (-10.804, 13.214, 3.508) (-10.804, 13.214, 3.508) ( 0.00, 0.00, 0.00) -178: vdw ( 0.309, 2.550, -1.323) ( 0.309, 2.550, -1.323) ( 0.00, 0.00, 0.00) -178: electro ( -1.443, -1.778, 0.516) ( -1.443, -1.778, 0.516) ( 0.00, 0.00, 0.00) -178: 16 (109.581, 246.406, -35.465) (109.607, 246.412, -35.461) ( 0.02, 0.00, 0.01) -178: bond ( 69.487, -11.705, -1.559) ( 69.514, -11.704, -1.559) ( 0.04, 0.01, 0.02) -178: angle ( 43.423, 262.571, -35.069) ( 43.423, 262.575, -35.066) ( 0.00, 0.00, 0.01) -178: torsion ( 0.063, 0.120, 1.925) ( 0.063, 0.120, 1.925) ( 0.00, 0.00, 0.01) -178: vdw ( -3.393, -4.580, -0.761) ( -3.393, -4.579, -0.761) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 (174.960, 176.025, -89.335) (174.964, 176.039, -89.318) ( 0.00, 0.01, 0.02) -178: bond ( 0.067, 39.118, 41.485) ( 0.067, 39.131, 41.500) ( 0.00, 0.03, 0.04) -178: angle (176.327, 138.802, -131.168) (176.330, 138.803, -131.165) ( 0.00, 0.00, 0.00) -178: torsion ( -0.772, 0.580, -0.545) ( -0.772, 0.580, -0.545) ( 0.01, 0.00, 0.00) -178: vdw ( -0.661, -2.475, 0.894) ( -0.661, -2.474, 0.894) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (251.139, 191.328, 100.736) (251.143, 191.342, 100.754) ( 0.00, 0.01, 0.02) -178: bond ( 2.181, 42.689, -46.478) ( 2.182, 42.701, -46.463) ( 0.01, 0.03, 0.03) -178: angle (253.610, 151.426, 151.075) (253.614, 151.427, 151.078) ( 0.00, 0.00, 0.00) -178: torsion ( 1.057, -0.932, -0.807) ( 1.057, -0.932, -0.807) ( 0.01, 0.01, 0.00) -178: vdw ( -5.709, -1.855, -3.054) ( -5.709, -1.855, -3.054) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 33.317, 57.884, 90.759) ( 33.324, 57.892, 90.779) ( 0.02, 0.01, 0.02) -178: bond ( 24.015, -31.052, 60.780) ( 24.018, -31.047, 60.800) ( 0.01, 0.02, 0.03) -178: angle ( 17.910, 79.100, 33.317) ( 17.912, 79.103, 33.317) ( 0.01, 0.00, 0.00) -178: torsion ( 2.826, -0.063, -1.148) ( 2.826, -0.063, -1.148) ( 0.01, 0.00, 0.01) -178: vdw (-11.433, 9.899, -2.189) (-11.432, 9.899, -2.189) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (112.100, 65.862, 54.803) (112.104, 65.873, 54.824) ( 0.00, 0.02, 0.04) -178: bond ( 1.245, 49.479, 76.160) ( 1.245, 49.487, 76.180) ( 0.03, 0.02, 0.03) -178: angle (100.726, 19.307, -14.190) (100.729, 19.309, -14.189) ( 0.00, 0.01, 0.01) -178: torsion ( 1.154, 1.529, -1.012) ( 1.154, 1.529, -1.012) ( 0.00, 0.01, 0.00) -178: vdw ( 8.974, -4.452, -6.155) ( 8.975, -4.452, -6.155) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (-71.223, -54.362, -54.764) (-71.217, -54.338, -54.760) ( 0.01, 0.04, 0.01) -178: bond (-26.461, -65.057, 11.205) (-26.457, -65.034, 11.206) ( 0.02, 0.04, 0.01) -178: angle (-46.537, 7.124, -68.522) (-46.535, 7.124, -68.519) ( 0.01, 0.01, 0.00) -178: torsion ( -0.326, 0.906, 4.487) ( -0.326, 0.906, 4.487) ( 0.00, 0.00, 0.00) -178: vdw ( 2.100, 2.666, -1.934) ( 2.101, 2.666, -1.934) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-68.853, -136.453, -261.776) (-68.828, -136.448, -261.770) ( 0.04, 0.00, 0.00) -178: bond ( 54.419, -15.692, -19.606) ( 54.442, -15.690, -19.603) ( 0.04, 0.01, 0.02) -178: angle (-123.941, -124.844, -244.293) (-123.939, -124.841, -244.290) ( 0.00, 0.00, 0.00) -178: torsion ( 0.075, 0.834, -0.459) ( 0.075, 0.834, -0.459) ( 0.00, 0.01, 0.00) -178: vdw ( 0.594, 3.249, 2.581) ( 0.594, 3.249, 2.582) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 75.683, -117.846, -173.470) ( 75.689, -117.836, -173.450) ( 0.01, 0.01, 0.01) -178: bond (-20.746, 33.175, -62.178) (-20.744, 33.181, -62.158) ( 0.01, 0.02, 0.03) -178: angle ( 97.257, -154.243, -114.792) ( 97.260, -154.239, -114.792) ( 0.00, 0.00, 0.00) -178: torsion ( -0.481, -0.245, 0.030) ( -0.481, -0.245, 0.030) ( 0.01, 0.00, 0.00) -178: vdw ( -0.346, 3.467, 3.470) ( -0.346, 3.467, 3.470) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (105.149, -66.430, -206.326) (105.157, -66.407, -206.322) ( 0.01, 0.03, 0.00) -178: bond (-19.670, -43.647, -7.176) (-19.665, -43.624, -7.175) ( 0.02, 0.05, 0.01) -178: angle (126.570, -23.893, -201.648) (126.573, -23.893, -201.644) ( 0.00, 0.00, 0.00) -178: torsion ( 0.145, -0.078, 0.078) ( 0.145, -0.078, 0.078) ( 0.00, 0.00, 0.00) -178: vdw ( -1.896, 1.189, 2.419) ( -1.896, 1.189, 2.419) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-44.220, 12.148, -7.731) (-44.210, 12.167, -7.724) ( 0.02, 0.16, 0.08) -178: bond ( -3.943, -6.899, 3.822) ( -3.937, -6.881, 3.827) ( 0.15, 0.26, 0.14) -178: angle (-38.340, 11.268, -19.179) (-38.337, 11.269, -19.179) ( 0.01, 0.01, 0.00) -178: torsion ( -2.978, 6.930, 9.397) ( -2.978, 6.930, 9.397) ( 0.00, 0.00, 0.00) -178: vdw ( 1.663, 0.445, -1.262) ( 1.663, 0.445, -1.262) ( 0.01, 0.00, 0.00) -178: electro ( -0.622, 0.404, -0.508) ( -0.622, 0.404, -0.508) ( 0.00, 0.00, 0.00) -178: 26 ( 18.457, -48.202, 0.427) ( 18.480, -48.196, 0.433) ( 0.12, 0.01, 0.25) -178: bond ( 3.862, 0.983, 1.869) ( 3.884, 0.985, 1.875) ( 0.58, 0.14, 0.28) -178: angle ( -7.815, -37.552, 35.916) ( -7.815, -37.548, 35.917) ( 0.00, 0.01, 0.00) -178: torsion ( 20.997, -8.192, -39.206) ( 20.997, -8.192, -39.206) ( 0.00, 0.00, 0.00) -178: vdw ( 0.854, -2.630, 1.421) ( 0.854, -2.630, 1.421) ( 0.00, 0.00, 0.00) -178: electro ( 0.559, -0.810, 0.426) ( 0.559, -0.810, 0.426) ( 0.00, 0.00, 0.00) -178: 27 (-29.738, 40.590, 5.549) (-29.733, 40.591, 5.577) ( 0.02, 0.00, 0.50) -178: bond ( -1.957, 0.297, -8.240) ( -1.955, 0.297, -8.213) ( 0.08, 0.00, 0.33) -178: angle (-21.621, 52.996, 7.064) (-21.618, 52.998, 7.064) ( 0.01, 0.00, 0.00) -178: torsion (-11.269, -11.104, 2.280) (-11.269, -11.104, 2.281) ( 0.00, 0.00, 0.00) -178: vdw ( 3.798, -0.733, 3.981) ( 3.798, -0.733, 3.981) ( 0.00, 0.00, 0.00) -178: electro ( 1.311, -0.867, 0.464) ( 1.311, -0.867, 0.464) ( 0.00, 0.00, 0.00) -178: 28 (-136.891, 245.087, -127.495) (-136.870, 245.092, -127.486) ( 0.02, 0.00, 0.01) -178: bond ( -4.603, -0.834, 3.102) ( -4.584, -0.834, 3.111) ( 0.42, 0.05, 0.29) -178: angle (-130.627, 233.442, -129.868) (-130.626, 233.446, -129.868) ( 0.00, 0.00, 0.00) -178: torsion ( -3.357, 13.709, -1.271) ( -3.357, 13.709, -1.271) ( 0.00, 0.00, 0.01) -178: vdw ( 2.285, -1.520, 1.199) ( 2.285, -1.520, 1.199) ( 0.01, 0.01, 0.01) -178: electro ( -0.589, 0.290, -0.657) ( -0.589, 0.290, -0.657) ( 0.00, 0.00, 0.00) -178: 29 ( 62.680, 48.907, 79.728) ( 62.701, 48.917, 79.731) ( 0.03, 0.02, 0.00) -178: bond ( 82.859, 48.522, 11.969) ( 82.880, 48.529, 11.970) ( 0.02, 0.02, 0.01) -178: angle (-15.838, 8.500, 75.187) (-15.837, 8.502, 75.190) ( 0.01, 0.03, 0.00) -178: torsion ( 1.056, -1.007, -3.232) ( 1.056, -1.007, -3.232) ( 0.00, 0.01, 0.00) -178: vdw ( -5.397, -7.108, -4.197) ( -5.397, -7.108, -4.197) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 (-75.889, 12.904, 204.837) (-75.885, 12.931, 204.841) ( 0.01, 0.21, 0.00) -178: bond ( -7.796, 60.835, 11.399) ( -7.795, 60.862, 11.401) ( 0.01, 0.04, 0.01) -178: angle (-73.100, -46.077, 195.991) (-73.097, -46.076, 195.995) ( 0.00, 0.00, 0.00) -178: torsion ( 2.398, 0.066, 1.288) ( 2.398, 0.066, 1.288) ( 0.01, 0.00, 0.00) -178: vdw ( 2.608, -1.920, -3.842) ( 2.609, -1.920, -3.842) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (-117.716, 90.678, 152.303) (-117.707, 90.684, 152.325) ( 0.01, 0.01, 0.01) -178: bond ( 27.141, -14.457, 53.610) ( 27.147, -14.455, 53.631) ( 0.02, 0.01, 0.04) -178: angle (-146.486, 105.766, 102.653) (-146.482, 105.769, 102.653) ( 0.00, 0.00, 0.00) -178: torsion ( -0.366, -0.637, 0.013) ( -0.366, -0.637, 0.013) ( 0.00, 0.01, 0.00) -178: vdw ( 1.994, 0.006, -3.973) ( 1.994, 0.006, -3.973) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 (-50.224, 82.100, 196.063) (-50.199, 82.107, 196.068) ( 0.05, 0.01, 0.00) -178: bond (-55.346, -19.687, 12.099) (-55.323, -19.684, 12.101) ( 0.04, 0.02, 0.01) -178: angle ( 4.679, 101.096, 185.844) ( 4.679, 101.100, 185.848) ( 0.01, 0.00, 0.00) -178: torsion ( -0.331, 0.679, -0.408) ( -0.331, 0.679, -0.408) ( 0.00, 0.01, 0.00) -178: vdw ( 0.775, 0.012, -1.473) ( 0.775, 0.012, -1.473) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 (408.847, -165.313, -419.480) (408.832, -165.278, -419.494) ( 0.00, 0.02, 0.00) -178: bond ( 49.599, 130.501, -58.048) ( 49.604, 130.533, -58.041) ( 0.01, 0.02, 0.01) -178: angle (371.322, -295.799, -347.892) (371.314, -295.795, -347.900) ( 0.00, 0.00, 0.00) -178: torsion (-12.248, -0.841, -12.358) (-12.260, -0.841, -12.370) ( 0.10, 0.00, 0.10) -178: vdw ( -1.245, -1.183, -0.414) ( -1.245, -1.183, -0.414) ( 0.00, 0.00, 0.00) -178: electro ( 1.420, 2.008, -0.769) ( 1.420, 2.008, -0.769) ( 0.00, 0.00, 0.00) -178: ok 30 # gradients -178: ok 31 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 ( 46.073, -53.603, 1.779) ( 46.121, -53.554, 1.827) ( 0.11, 0.09, 2.70) -178: bond ( 56.033, 2.173, 18.600) ( 56.070, 2.210, 18.636) ( 0.06, 1.67, 0.20) -178: angle ( -7.353, -49.796, -8.847) ( -7.340, -49.783, -8.836) ( 0.17, 0.03, 0.13) -178: torsion ( 0.938, 1.611, -3.622) ( 0.938, 1.611, -3.621) ( 0.00, 0.00, 0.01) -178: vdw ( -3.546, -7.591, -4.351) ( -3.546, -7.591, -4.351) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (141.043, 179.752, 117.469) (141.110, 179.826, 117.486) ( 0.05, 0.04, 0.01) -178: bond ( 77.454, 158.423, 80.136) ( 77.508, 158.488, 80.147) ( 0.07, 0.04, 0.01) -178: angle ( 65.044, 21.210, 39.213) ( 65.057, 21.218, 39.216) ( 0.02, 0.04, 0.01) -178: torsion ( 0.130, 0.532, -2.605) ( 0.131, 0.533, -2.601) ( 0.00, 0.02, 0.13) -178: vdw ( -1.646, -0.358, 0.422) ( -1.646, -0.358, 0.422) ( 0.01, 0.00, 0.00) -178: electro ( 0.060, -0.055, 0.302) ( 0.060, -0.055, 0.302) ( 0.00, 0.00, 0.00) -178: 3 ( -8.226, -36.206, -9.656) ( -8.220, -36.181, -9.652) ( 0.07, 0.07, 0.04) -178: bond (-11.345, -33.468, 2.727) (-11.342, -33.443, 2.727) ( 0.02, 0.07, 0.00) -178: angle ( 5.420, -2.848, -12.376) ( 5.423, -2.848, -12.372) ( 0.06, 0.01, 0.03) -178: torsion ( 0.012, -0.008, -0.042) ( 0.012, -0.008, -0.042) ( 0.00, 0.00, 0.00) -178: vdw ( -2.313, 0.117, 0.035) ( -2.313, 0.117, 0.035) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-33.035, 14.265, 14.129) (-33.023, 14.277, 14.141) ( 0.04, 0.08, 0.09) -178: bond (-20.220, 20.248, 21.069) (-20.211, 20.257, 21.079) ( 0.04, 0.04, 0.05) -178: angle ( 14.957, 14.055, 0.831) ( 14.959, 14.057, 0.834) ( 0.01, 0.02, 0.20) -178: torsion ( -0.004, -0.021, 0.016) ( -0.004, -0.021, 0.016) ( 0.00, 0.00, 0.00) -178: vdw (-27.768, -20.017, -7.788) (-27.767, -20.016, -7.788) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 ( -9.060, 9.846, -36.923) ( -9.057, 9.853, -36.898) ( 0.04, 0.06, 0.07) -178: bond ( -3.550, 11.947, -36.602) ( -3.550, 11.950, -36.577) ( 0.00, 0.02, 0.07) -178: angle ( -5.400, -2.196, -0.193) ( -5.397, -2.193, -0.193) ( 0.06, 0.17, 0.01) -178: torsion ( -0.006, 0.045, 0.015) ( -0.006, 0.045, 0.015) ( 0.00, 0.00, 0.00) -178: vdw ( -0.104, 0.051, -0.143) ( -0.104, 0.051, -0.143) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (-51.563, 32.405, 2.018) (-51.534, 32.444, 2.022) ( 0.06, 0.12, 0.19) -178: bond (-36.513, 43.141, 9.825) (-36.486, 43.178, 9.827) ( 0.07, 0.09, 0.02) -178: angle ( -8.815, -6.178, -5.581) ( -8.812, -6.177, -5.580) ( 0.03, 0.02, 0.01) -178: torsion ( 1.264, 1.990, -4.052) ( 1.264, 1.990, -4.051) ( 0.00, 0.01, 0.02) -178: vdw ( -7.339, -7.843, 1.278) ( -7.339, -7.842, 1.278) ( 0.01, 0.00, 0.00) -178: electro ( -0.160, 1.295, 0.548) ( -0.160, 1.295, 0.548) ( 0.00, 0.00, 0.00) -178: 7 ( 18.571, -115.444, 31.887) ( 18.626, -115.390, 31.906) ( 0.30, 0.05, 0.06) -178: bond (103.923, -105.456, 11.336) (103.966, -105.413, 11.349) ( 0.04, 0.04, 0.11) -178: angle (-80.727, 4.516, -18.236) (-80.715, 4.528, -18.234) ( 0.01, 0.25, 0.01) -178: torsion ( -7.906, -15.760, 38.484) ( -7.906, -15.760, 38.488) ( 0.00, 0.00, 0.01) -178: vdw ( 3.828, 0.979, 1.088) ( 3.829, 0.979, 1.088) ( 0.00, 0.00, 0.00) -178: electro ( -0.547, 0.276, -0.785) ( -0.547, 0.276, -0.785) ( 0.00, 0.00, 0.00) -178: 8 ( 98.492, -8.381, -8.747) ( 98.510, -8.365, -8.743) ( 0.02, 0.18, 0.04) -178: bond ( 57.396, -52.111, -14.395) ( 57.412, -52.098, -14.394) ( 0.03, 0.02, 0.01) -178: angle ( 15.918, 14.631, 10.536) ( 15.920, 14.633, 10.537) ( 0.01, 0.01, 0.01) -178: torsion ( 1.353, 5.680, -15.166) ( 1.353, 5.681, -15.165) ( 0.00, 0.00, 0.01) -178: vdw ( 23.274, 24.518, 10.059) ( 23.275, 24.518, 10.059) ( 0.00, 0.00, 0.00) -178: electro ( 0.550, -1.099, 0.220) ( 0.550, -1.099, 0.220) ( 0.00, 0.00, 0.00) -178: 9 (-196.889, -140.673, 168.386) (-196.834, -140.622, 168.422) ( 0.03, 0.04, 0.02) -178: bond (-117.027, -220.319, 72.628) (-116.983, -220.279, 72.656) ( 0.04, 0.02, 0.04) -178: angle (-63.685, 98.264, 121.297) (-63.675, 98.275, 121.304) ( 0.02, 0.01, 0.01) -178: torsion (-17.120, -19.452, -26.178) (-17.120, -19.452, -26.178) ( 0.00, 0.00, 0.00) -178: vdw ( 0.943, 0.833, 0.640) ( 0.943, 0.833, 0.640) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 10 (232.993, -84.406, 3.415) (233.034, -84.370, 3.466) ( 0.02, 0.04, 1.50) -178: bond ( 65.211, 0.399, 148.702) ( 65.240, 0.426, 148.746) ( 0.04, 1.07, 0.03) -178: angle (177.340, -80.008, -125.110) (177.352, -79.999, -125.103) ( 0.01, 0.01, 0.01) -178: torsion (-11.166, -6.616, -21.328) (-11.166, -6.616, -21.328) ( 0.00, 0.00, 0.00) -178: vdw ( 1.608, 1.819, 1.151) ( 1.608, 1.819, 1.151) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (-254.765, 436.986, -67.608) (-254.707, 437.012, -67.559) ( 0.02, 0.01, 0.07) -178: bond (-120.639, 134.169, 15.514) (-120.591, 134.184, 15.547) ( 0.04, 0.01, 0.21) -178: angle (-167.688, 157.180, -45.457) (-167.679, 157.192, -45.442) ( 0.01, 0.01, 0.03) -178: torsion ( 33.886, 145.372, -37.446) ( 33.886, 145.371, -37.446) ( 0.00, 0.00, 0.00) -178: vdw ( -0.324, 0.265, -0.218) ( -0.324, 0.265, -0.218) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-22.088, -22.217, -29.969) (-22.084, -22.208, -29.948) ( 0.02, 0.04, 0.07) -178: bond ( -6.016, -21.410, -36.088) ( -6.016, -21.403, -36.068) ( 0.01, 0.03, 0.06) -178: angle (-30.444, -0.957, 5.643) (-30.441, -0.955, 5.644) ( 0.01, 0.19, 0.01) -178: torsion ( 4.110, -6.214, 3.002) ( 4.110, -6.214, 3.002) ( 0.00, 0.00, 0.00) -178: vdw ( 10.262, 6.364, -2.526) ( 10.262, 6.364, -2.526) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 13 ( 8.293, -133.079, 62.973) ( 8.310, -133.062, 62.979) ( 0.21, 0.01, 0.01) -178: bond ( 30.933, -138.777, 61.028) ( 30.949, -138.763, 61.031) ( 0.05, 0.01, 0.01) -178: angle (-18.060, -2.085, -16.096) (-18.059, -2.083, -16.093) ( 0.01, 0.13, 0.02) -178: torsion ( -2.188, 6.410, 20.016) ( -2.188, 6.410, 20.016) ( 0.00, 0.00, 0.00) -178: vdw ( -2.392, 1.374, -1.975) ( -2.392, 1.374, -1.975) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 14 (148.340, -196.719, -384.370) (148.378, -196.698, -384.273) ( 0.03, 0.01, 0.03) -178: bond ( 78.126, 114.902, -393.965) ( 78.154, 114.917, -393.878) ( 0.04, 0.01, 0.02) -178: angle ( 98.473, -242.933, -3.874) ( 98.482, -242.926, -3.865) ( 0.01, 0.00, 0.23) -178: torsion (-17.678, -65.927, 16.403) (-17.677, -65.926, 16.404) ( 0.00, 0.00, 0.00) -178: vdw (-11.821, -1.517, -2.824) (-11.820, -1.517, -2.824) ( 0.00, 0.00, 0.00) -178: electro ( 1.239, -1.245, -0.111) ( 1.239, -1.245, -0.111) ( 0.00, 0.00, 0.00) -178: 15 ( 55.040, 12.071, 3.767) ( 55.044, 12.097, 3.772) ( 0.01, 0.21, 0.11) -178: bond ( 0.427, 11.115, 3.347) ( 0.427, 11.140, 3.349) ( 0.00, 0.23, 0.07) -178: angle ( 47.344, -0.958, -2.857) ( 47.348, -0.958, -2.855) ( 0.01, 0.02, 0.07) -178: torsion ( 3.463, -0.198, 0.216) ( 3.463, -0.198, 0.216) ( 0.00, 0.00, 0.00) -178: vdw ( 3.806, 2.112, 3.061) ( 3.806, 2.112, 3.061) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 (-38.258, 87.065, 123.842) (-38.253, 87.068, 123.903) ( 0.01, 0.00, 0.05) -178: bond (-23.671, -14.717, 113.273) (-23.669, -14.716, 113.334) ( 0.01, 0.00, 0.05) -178: angle (-29.611, 71.263, 3.070) (-29.608, 71.265, 3.070) ( 0.01, 0.00, 0.00) -178: torsion ( 19.803, 30.719, 8.124) ( 19.803, 30.720, 8.125) ( 0.00, 0.00, 0.00) -178: vdw ( -4.022, -0.700, -0.473) ( -4.022, -0.700, -0.473) ( 0.00, 0.00, 0.00) -178: electro ( -0.757, 0.500, -0.153) ( -0.757, 0.500, -0.153) ( 0.00, 0.00, 0.00) -178: 17 (-124.922, 160.182, -83.462) (-124.880, 160.221, -83.420) ( 0.03, 0.02, 0.05) -178: bond (-131.449, 83.564, -63.177) (-131.416, 83.592, -63.143) ( 0.03, 0.03, 0.05) -178: angle ( 8.025, 70.698, -17.007) ( 8.034, 70.708, -16.998) ( 0.11, 0.01, 0.05) -178: torsion ( -0.745, 6.167, -3.535) ( -0.745, 6.167, -3.535) ( 0.03, 0.01, 0.01) -178: vdw ( -0.753, -0.247, 0.257) ( -0.753, -0.247, 0.257) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (-94.970, -271.612, 65.923) (-94.923, -271.564, 65.973) ( 0.05, 0.02, 0.08) -178: bond ( -5.806, -112.325, 7.274) ( -5.770, -112.289, 7.312) ( 0.63, 0.03, 0.52) -178: angle (-83.027, -71.036, 27.950) (-83.017, -71.025, 27.962) ( 0.01, 0.02, 0.04) -178: torsion ( -3.416, -86.985, 30.001) ( -3.416, -86.985, 30.001) ( 0.01, 0.00, 0.00) -178: vdw ( -2.720, -1.265, 0.697) ( -2.720, -1.265, 0.697) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 47.998, -93.172, -63.432) ( 48.047, -93.123, -63.383) ( 0.10, 0.05, 0.08) -178: bond ( 3.510, 0.952, -4.414) ( 3.546, 0.988, -4.377) ( 1.03, 3.45, 0.83) -178: angle ( 50.607, -90.344, -54.175) ( 50.619, -90.331, -54.163) ( 0.02, 0.01, 0.02) -178: torsion ( -4.961, -2.567, -0.636) ( -4.961, -2.567, -0.636) ( 0.01, 0.01, 0.02) -178: vdw ( -1.158, -1.212, -4.207) ( -1.158, -1.212, -4.207) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (104.993, 46.842, 70.465) (105.043, 46.890, 70.514) ( 0.05, 0.10, 0.07) -178: bond ( 17.708, 15.746, 11.019) ( 17.745, 15.782, 11.055) ( 0.21, 0.23, 0.33) -178: angle ( 78.058, 33.218, 62.190) ( 78.070, 33.230, 62.202) ( 0.02, 0.04, 0.02) -178: torsion ( 6.126, -5.883, -3.243) ( 6.126, -5.883, -3.243) ( 0.00, 0.01, 0.01) -178: vdw ( 3.102, 3.761, 0.500) ( 3.102, 3.761, 0.500) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (146.255, 149.536, 151.376) (146.280, 149.618, 151.417) ( 0.02, 0.05, 0.03) -178: bond ( 40.147, 106.784, 65.656) ( 40.166, 106.856, 65.689) ( 0.05, 0.07, 0.05) -178: angle ( 96.179, 38.674, 82.359) ( 96.185, 38.684, 82.366) ( 0.01, 0.03, 0.01) -178: torsion ( 15.474, 5.590, -2.941) ( 15.475, 5.590, -2.940) ( 0.01, 0.00, 0.02) -178: vdw ( -4.952, -1.638, 6.182) ( -4.952, -1.638, 6.183) ( 0.00, 0.00, 0.00) -178: electro ( -0.594, 0.125, 0.119) ( -0.594, 0.125, 0.119) ( 0.00, 0.00, 0.00) -178: 22 ( 14.363, 24.556, -5.998) ( 14.367, 24.566, -5.977) ( 0.03, 0.04, 0.35) -178: bond ( -0.141, 0.953, 1.628) ( -0.140, 0.960, 1.649) ( 0.00, 0.67, 1.27) -178: angle ( 20.638, 18.771, -9.175) ( 20.641, 18.773, -9.175) ( 0.01, 0.01, 0.01) -178: torsion ( -8.277, 7.711, -5.195) ( -8.277, 7.711, -5.195) ( 0.00, 0.00, 0.00) -178: vdw ( 2.141, -2.878, 6.744) ( 2.142, -2.878, 6.745) ( 0.04, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (-57.516, -332.950, -98.332) (-57.497, -332.903, -98.310) ( 0.03, 0.01, 0.02) -178: bond (-19.487, -259.679, -59.892) (-19.470, -259.639, -59.873) ( 0.08, 0.02, 0.03) -178: angle (-31.577, -68.046, -46.314) (-31.575, -68.039, -46.312) ( 0.00, 0.01, 0.00) -178: torsion ( -9.292, -1.338, 8.076) ( -9.291, -1.338, 8.077) ( 0.01, 0.00, 0.01) -178: vdw ( 2.462, -4.002, -0.004) ( 2.462, -4.001, -0.004) ( 0.00, 0.00, 0.00) -178: electro ( 0.378, 0.115, -0.199) ( 0.378, 0.115, -0.199) ( 0.00, 0.00, 0.00) -178: 24 ( -1.382, -37.977, 2.868) ( -1.368, -37.964, 2.876) ( 0.97, 0.04, 0.30) -178: bond ( 15.002, -14.886, 10.387) ( 15.013, -14.875, 10.392) ( 0.07, 0.07, 0.05) -178: angle (-18.866, -26.610, -10.838) (-18.864, -26.608, -10.835) ( 0.01, 0.01, 0.03) -178: torsion ( -0.221, 0.010, 0.333) ( -0.221, 0.010, 0.333) ( 0.00, 0.00, 0.00) -178: vdw ( 2.704, 3.510, 2.986) ( 2.704, 3.510, 2.986) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (-11.589, 7.655, -36.391) (-11.578, 7.666, -36.377) ( 0.09, 0.15, 0.04) -178: bond ( 10.819, 11.402, -12.976) ( 10.827, 11.411, -12.965) ( 0.07, 0.08, 0.09) -178: angle (-25.163, -7.263, -27.403) (-25.160, -7.260, -27.400) ( 0.01, 0.04, 0.01) -178: torsion ( 0.025, -0.031, -0.006) ( 0.025, -0.031, -0.006) ( 0.00, 0.00, 0.00) -178: vdw ( 2.729, 3.546, 3.994) ( 2.729, 3.546, 3.994) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (-35.365, 12.544, 1.991) (-35.358, 12.557, 2.007) ( 0.02, 0.10, 0.80) -178: bond ( -7.469, 12.487, 14.722) ( -7.466, 12.497, 14.736) ( 0.05, 0.08, 0.10) -178: angle (-36.168, -7.559, -11.915) (-36.165, -7.556, -11.913) ( 0.01, 0.03, 0.02) -178: torsion ( -0.050, 0.462, -0.417) ( -0.049, 0.462, -0.417) ( 0.00, 0.00, 0.00) -178: vdw ( 8.322, 7.154, -0.399) ( 8.322, 7.154, -0.399) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 ( 4.763, -9.346, 37.404) ( 4.777, -9.332, 37.411) ( 0.31, 0.15, 0.02) -178: bond ( 14.702, -14.220, 7.906) ( 14.714, -14.208, 7.909) ( 0.08, 0.08, 0.04) -178: angle (-10.743, 9.005, 36.160) (-10.741, 9.007, 36.163) ( 0.02, 0.02, 0.01) -178: torsion ( -1.890, -1.759, 0.357) ( -1.890, -1.759, 0.357) ( 0.00, 0.00, 0.00) -178: vdw ( 2.694, -2.372, -7.018) ( 2.694, -2.372, -7.018) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (-42.977, 6.178, 6.639) (-42.962, 6.188, 6.648) ( 0.04, 0.17, 0.14) -178: bond (-16.447, -12.459, -11.230) (-16.434, -12.451, -11.224) ( 0.08, 0.06, 0.06) -178: angle (-29.289, 19.160, 21.622) (-29.287, 19.162, 21.625) ( 0.01, 0.01, 0.01) -178: torsion ( -0.328, 1.908, -1.636) ( -0.328, 1.908, -1.636) ( 0.00, 0.00, 0.00) -178: vdw ( 3.087, -2.431, -2.117) ( 3.087, -2.431, -2.117) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 ( -7.405, 39.134, -1.182) ( -7.395, 39.145, -1.167) ( 0.13, 0.03, 1.25) -178: bond ( 8.732, 10.230, -12.436) ( 8.739, 10.238, -12.423) ( 0.07, 0.08, 0.10) -178: angle (-18.082, 33.209, 14.652) (-18.079, 33.212, 14.654) ( 0.02, 0.01, 0.01) -178: torsion ( 1.576, -0.176, 0.963) ( 1.576, -0.176, 0.963) ( 0.01, 0.00, 0.00) -178: vdw ( 0.370, -4.129, -4.362) ( 0.370, -4.129, -4.361) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 ( -0.063, 275.793, 24.986) ( -0.057, 275.833, 24.991) ( 0.04, 0.01, 0.02) -178: bond (-61.451, 258.293, -33.425) (-61.448, 258.332, -33.423) ( 0.01, 0.02, 0.01) -178: angle ( 35.883, 14.142, 43.329) ( 35.884, 14.142, 43.330) ( 0.00, 0.00, 0.00) -178: torsion ( 8.079, 1.013, -7.023) ( 8.080, 1.013, -7.022) ( 0.01, 0.00, 0.01) -178: vdw ( 20.022, 2.547, 24.873) ( 20.022, 2.547, 24.873) ( 0.00, 0.00, 0.00) -178: electro ( -2.595, -0.201, -2.767) ( -2.595, -0.201, -2.767) ( 0.00, 0.00, 0.00) -178: 31 (-77.921, 40.028, -66.070) (-77.916, 40.077, -66.053) ( 0.01, 0.12, 0.03) -178: bond ( 0.512, 2.123, 1.160) ( 0.515, 2.172, 1.174) ( 0.14, 2.27, 1.22) -178: angle (-49.362, 40.654, -53.541) (-49.360, 40.655, -53.539) ( 0.00, 0.00, 0.00) -178: torsion (-10.996, -2.287, 9.050) (-10.996, -2.287, 9.050) ( 0.00, 0.00, 0.00) -178: vdw (-20.501, -0.752, -25.565) (-20.501, -0.752, -25.565) ( 0.00, 0.00, 0.00) -178: electro ( 2.426, 0.290, 2.826) ( 2.426, 0.290, 2.826) ( 0.00, 0.00, 0.00) -178: ok 32 # gradients -178: ok 33 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (-115.635, 21.736, 0.189) (-115.570, 21.769, 0.261) ( 0.06, 0.15, 1.36) -178: bond (-155.155, 29.198, 0.313) (-155.106, 29.225, 0.374) ( 0.03, 0.09, 1.92) -178: angle ( 44.402, -8.380, -0.123) ( 44.417, -8.375, -0.113) ( 0.03, 0.06, 0.12) -178: torsion ( 0.002, 0.003, -0.004) ( 0.002, 0.005, -0.004) ( 0.00, 0.00, 0.00) -178: vdw ( -4.883, 0.914, 0.003) ( -4.883, 0.914, 0.003) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 ( 89.152, 70.487, 132.498) ( 89.246, 70.510, 132.551) ( 0.11, 0.03, 0.04) -178: bond (124.343, 54.798, 117.293) (124.423, 54.815, 117.335) ( 0.06, 0.03, 0.04) -178: angle (-29.725, 15.057, 14.214) (-29.711, 15.062, 14.224) ( 0.05, 0.03, 0.07) -178: torsion ( -0.151, -0.795, 0.529) ( -0.151, -0.793, 0.530) ( 0.00, 0.15, 0.05) -178: vdw ( -5.315, 1.427, 0.461) ( -5.315, 1.427, 0.461) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-39.154, -178.592, -284.443) (-39.068, -178.560, -284.388) ( 0.22, 0.02, 0.02) -178: bond (-12.756, -187.831, -286.760) (-12.680, -187.806, -286.714) ( 0.59, 0.01, 0.02) -178: angle (-31.273, 4.375, 0.135) (-31.263, 4.379, 0.144) ( 0.03, 0.11, 0.12) -178: torsion ( 0.549, 2.943, -1.961) ( 0.549, 2.945, -1.961) ( 0.00, 0.06, 0.04) -178: vdw ( 4.325, 1.921, 4.143) ( 4.325, 1.921, 4.143) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-335.251, 62.938, 0.691) (-335.166, 62.974, 0.761) ( 0.03, 0.06, 4.83) -178: bond (-352.029, 66.166, 0.717) (-351.957, 66.195, 0.779) ( 0.02, 0.04, 4.44) -178: angle ( 14.375, -2.725, -0.053) ( 14.387, -2.720, -0.046) ( 0.08, 0.18, 0.04) -178: torsion ( -0.006, -0.053, 0.030) ( -0.006, -0.051, 0.031) ( 0.00, 0.01, 0.00) -178: vdw ( 2.409, -0.450, -0.003) ( 2.409, -0.450, -0.003) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 ( 27.195, 180.390, 283.496) ( 27.286, 180.416, 283.552) ( 0.33, 0.01, 0.02) -178: bond ( 55.263, 179.325, 285.907) ( 55.344, 179.345, 285.953) ( 0.15, 0.01, 0.02) -178: angle (-30.880, 7.204, -0.115) (-30.869, 7.209, -0.105) ( 0.03, 0.07, 0.11) -178: torsion ( -0.520, -2.785, 1.852) ( -0.520, -2.783, 1.852) ( 0.00, 0.06, 0.04) -178: vdw ( 3.332, -3.355, -4.148) ( 3.332, -3.355, -4.148) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 ( 58.413, -98.539, -133.073) ( 58.501, -98.509, -133.020) ( 0.15, 0.03, 0.04) -178: bond ( 96.824, -96.564, -117.957) ( 96.897, -96.541, -117.916) ( 0.08, 0.02, 0.04) -178: angle (-33.075, -3.298, -14.167) (-33.061, -3.294, -14.157) ( 0.04, 0.14, 0.07) -178: torsion ( 0.134, 0.729, -0.489) ( 0.134, 0.731, -0.488) ( 0.00, 0.14, 0.04) -178: vdw ( -5.469, 0.595, -0.460) ( -5.469, 0.595, -0.460) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (101.790, -18.208, -0.641) (101.875, -18.136, -0.611) ( 0.08, 0.40, 1.91) -178: bond (101.062, -18.055, -0.655) (101.135, -17.991, -0.631) ( 0.07, 0.35, 1.52) -178: angle ( 0.148, -0.048, 0.023) ( 0.161, -0.040, 0.028) ( 0.18, 0.04, 0.01) -178: torsion ( -0.000, -0.002, 0.001) ( -0.000, -0.002, 0.002) ( 0.00, 0.00, 0.00) -178: vdw ( 0.581, -0.104, -0.010) ( 0.581, -0.103, -0.010) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (-138.785, -13.091, 23.815) (-138.689, -13.035, 23.838) ( 0.07, 0.42, 0.10) -178: bond (-140.778, 3.720, 13.499) (-140.696, 3.765, 13.516) ( 0.06, 1.22, 0.13) -178: angle ( 6.594, -24.351, 13.745) ( 6.606, -24.342, 13.748) ( 0.19, 0.04, 0.02) -178: torsion ( 0.047, 0.249, 0.418) ( 0.047, 0.250, 0.420) ( 0.00, 0.02, 0.09) -178: vdw ( -4.485, 7.790, -4.162) ( -4.485, 7.790, -4.162) ( 0.00, 0.00, 0.00) -178: electro ( -0.162, -0.498, 0.315) ( -0.162, -0.498, 0.315) ( 0.00, 0.00, 0.00) -178: 9 (299.960, -16.422, -23.891) (300.048, -16.362, -23.869) ( 0.03, 0.36, 0.09) -178: bond (133.911, -45.712, 12.147) (133.988, -45.663, 12.163) ( 0.06, 0.11, 0.13) -178: angle (160.936, 23.671, -32.124) (160.948, 23.681, -32.121) ( 0.01, 0.04, 0.01) -178: torsion ( -0.001, -0.006, -0.011) ( -0.001, -0.006, -0.009) ( 0.00, 0.00, 0.00) -178: vdw ( 5.102, 6.209, -4.249) ( 5.102, 6.209, -4.249) ( 0.00, 0.00, 0.00) -178: electro ( 0.012, -0.584, 0.346) ( 0.012, -0.584, 0.346) ( 0.00, 0.00, 0.00) -178: 10 (-233.469, 43.737, 0.095) (-233.425, 43.797, 0.119) ( 0.02, 0.14, 0.23) -178: bond (-36.748, 6.966, -0.083) (-36.717, 7.023, -0.062) ( 0.08, 0.82, 0.18) -178: angle (-198.893, 37.174, 0.174) (-198.881, 37.176, 0.175) ( 0.01, 0.01, 0.02) -178: torsion ( 0.001, 0.004, 0.006) ( 0.001, 0.004, 0.007) ( 0.00, 0.00, 0.00) -178: vdw ( 2.172, -0.406, -0.002) ( 2.172, -0.406, -0.002) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 11 (283.908, -93.274, 23.554) (284.004, -93.222, 23.576) ( 0.03, 0.06, 0.09) -178: bond (139.738, -5.983, -12.161) (139.823, -5.943, -12.145) ( 0.06, 0.68, 0.13) -178: angle (141.433, -80.187, 31.834) (141.444, -80.176, 31.838) ( 0.01, 0.01, 0.01) -178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.014) ( 0.00, 0.00, 0.00) -178: vdw ( 2.517, -7.635, 4.243) ( 2.517, -7.635, 4.243) ( 0.00, 0.00, 0.00) -178: electro ( 0.221, 0.540, -0.346) ( 0.221, 0.540, -0.346) ( 0.00, 0.00, 0.00) -178: 12 (-122.480, 60.874, -23.086) (-122.391, 60.937, -23.063) ( 0.07, 0.10, 0.10) -178: bond (-130.580, 46.096, -12.840) (-130.504, 46.148, -12.823) ( 0.06, 0.11, 0.14) -178: angle ( 15.105, 20.142, -13.695) ( 15.117, 20.151, -13.692) ( 0.08, 0.05, 0.02) -178: torsion ( -0.045, -0.242, -0.407) ( -0.045, -0.241, -0.405) ( 0.00, 0.02, 0.09) -178: vdw ( -6.987, -5.645, 4.172) ( -6.987, -5.645, 4.172) ( 0.00, 0.00, 0.00) -178: electro ( 0.029, 0.523, -0.315) ( 0.029, 0.523, -0.315) ( 0.00, 0.00, 0.00) -178: 13 ( -9.925, 12.224, -6.238) ( -9.911, 12.239, -6.231) ( 0.14, 0.12, 0.11) -178: bond ( 4.051, 4.454, -3.122) ( 4.061, 4.467, -3.116) ( 0.26, 0.28, 0.20) -178: angle (-11.210, 7.819, -3.395) (-11.207, 7.821, -3.395) ( 0.03, 0.02, 0.01) -178: torsion ( -0.006, -0.030, -0.051) ( -0.006, -0.030, -0.050) ( 0.00, 0.00, 0.00) -178: vdw ( -1.943, -0.290, 0.399) ( -1.943, -0.290, 0.399) ( 0.01, 0.00, 0.00) -178: electro ( -0.817, 0.271, -0.069) ( -0.817, 0.271, -0.069) ( 0.00, 0.00, 0.00) -178: 14 (-58.101, -7.908, 11.227) (-58.092, -7.888, 11.233) ( 0.02, 0.25, 0.06) -178: bond ( -5.451, 10.771, -5.813) ( -5.446, 10.790, -5.808) ( 0.09, 0.17, 0.09) -178: angle (-55.786, -18.776, 17.425) (-55.782, -18.776, 17.426) ( 0.01, 0.00, 0.00) -178: torsion ( 0.002, 0.013, 0.021) ( 0.002, 0.013, 0.022) ( 0.00, 0.00, 0.00) -178: vdw ( 2.316, 0.076, -0.310) ( 2.316, 0.076, -0.310) ( 0.00, 0.00, 0.00) -178: electro ( 0.817, 0.009, -0.097) ( 0.817, 0.009, -0.097) ( 0.00, 0.00, 0.00) -178: 15 ( 76.256, 52.092, 107.712) ( 76.305, 52.140, 107.761) ( 0.06, 0.09, 0.05) -178: bond ( 35.609, 26.240, 49.457) ( 35.644, 26.277, 49.494) ( 0.10, 0.14, 0.07) -178: angle ( 39.337, 26.345, 57.041) ( 39.351, 26.356, 57.052) ( 0.03, 0.04, 0.02) -178: torsion ( -0.132, -0.717, 0.478) ( -0.132, -0.716, 0.478) ( 0.00, 0.02, 0.01) -178: vdw ( 1.442, 0.223, 0.737) ( 1.442, 0.223, 0.737) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 44.286, -8.269, 0.021) ( 44.306, -8.267, 0.025) ( 0.05, 0.03, 0.01) -178: bond ( 44.465, -8.332, -0.027) ( 44.486, -8.331, -0.027) ( 0.05, 0.01, 0.00) -178: angle ( 0.006, 0.030, 0.046) ( 0.006, 0.032, 0.049) ( 0.00, 0.00, 0.02) -178: torsion ( -0.001, -0.003, 0.002) ( -0.000, -0.003, 0.002) ( 0.00, 0.00, 0.00) -178: vdw ( -0.185, 0.035, 0.000) ( -0.185, 0.035, 0.001) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 17 ( 11.070, -26.992, -37.858) ( 11.079, -26.985, -37.845) ( 0.08, 0.03, 0.03) -178: bond ( 20.382, -27.254, -35.045) ( 20.386, -27.248, -35.034) ( 0.02, 0.02, 0.03) -178: angle ( 9.567, 1.260, 4.588) ( 9.572, 1.261, 4.589) ( 0.05, 0.01, 0.02) -178: torsion ( -0.026, -0.136, 0.091) ( -0.026, -0.136, 0.091) ( 0.00, 0.00, 0.00) -178: vdw (-18.853, -0.862, -7.491) (-18.852, -0.862, -7.491) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 ( 51.986, -76.293, -107.219) ( 52.034, -76.245, -107.170) ( 0.09, 0.06, 0.05) -178: bond ( 23.428, -37.115, -49.146) ( 23.463, -37.078, -49.109) ( 0.15, 0.10, 0.08) -178: angle ( 27.171, -39.113, -56.891) ( 27.184, -39.102, -56.879) ( 0.05, 0.03, 0.02) -178: torsion ( 0.125, 0.664, -0.443) ( 0.125, 0.664, -0.443) ( 0.00, 0.02, 0.01) -178: vdw ( 1.262, -0.729, -0.739) ( 1.262, -0.729, -0.739) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 ( 20.224, 21.241, 37.963) ( 20.235, 21.245, 37.975) ( 0.06, 0.02, 0.03) -178: bond ( 29.019, 18.087, 35.138) ( 29.026, 18.090, 35.149) ( 0.03, 0.02, 0.03) -178: angle ( 8.429, -4.622, -4.586) ( 8.432, -4.621, -4.585) ( 0.04, 0.02, 0.02) -178: torsion ( 0.025, 0.137, -0.092) ( 0.025, 0.138, -0.092) ( 0.00, 0.00, 0.00) -178: vdw (-17.249, 7.639, 7.504) (-17.249, 7.639, 7.504) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (-13.482, -7.871, 6.229) (-13.474, -7.850, 6.236) ( 0.06, 0.26, 0.11) -178: bond ( 2.196, -5.711, 3.136) ( 2.199, -5.691, 3.142) ( 0.14, 0.35, 0.19) -178: angle (-13.116, -3.204, 3.373) (-13.111, -3.203, 3.373) ( 0.04, 0.01, 0.01) -178: torsion ( 0.005, 0.027, 0.046) ( 0.005, 0.027, 0.046) ( 0.00, 0.00, 0.00) -178: vdw ( -1.707, 0.973, -0.396) ( -1.707, 0.973, -0.396) ( 0.01, 0.00, 0.00) -178: electro ( -0.859, 0.043, 0.071) ( -0.859, 0.043, 0.071) ( 0.00, 0.00, 0.00) -178: 21 (-51.233, 28.537, -11.269) (-51.218, 28.550, -11.263) ( 0.03, 0.05, 0.06) -178: bond ( -8.828, -7.962, 5.713) ( -8.815, -7.951, 5.718) ( 0.15, 0.13, 0.10) -178: angle (-45.295, 37.720, -17.368) (-45.293, 37.722, -17.368) ( 0.01, 0.01, 0.00) -178: torsion ( -0.002, -0.009, -0.016) ( -0.002, -0.009, -0.015) ( 0.00, 0.00, 0.00) -178: vdw ( 2.132, -0.908, 0.306) ( 2.132, -0.908, 0.306) ( 0.00, 0.00, 0.00) -178: electro ( 0.759, -0.304, 0.096) ( 0.759, -0.304, 0.096) ( 0.00, 0.00, 0.00) -178: 22 ( 24.108, -32.847, -9.947) ( 24.118, -32.831, -9.938) ( 0.04, 0.05, 0.10) -178: bond ( 14.454, -21.636, 14.894) ( 14.460, -21.622, 14.901) ( 0.04, 0.07, 0.05) -178: angle ( 9.873, -11.881, -26.823) ( 9.876, -11.879, -26.820) ( 0.03, 0.01, 0.01) -178: torsion ( -0.023, -0.003, 0.019) ( -0.023, -0.003, 0.019) ( 0.00, 0.00, 0.00) -178: vdw ( -0.195, 0.672, 1.962) ( -0.195, 0.672, 1.962) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 ( 27.579, 2.612, -28.301) ( 27.594, 2.626, -28.294) ( 0.05, 0.53, 0.02) -178: bond ( 19.888, 19.685, -11.092) ( 19.900, 19.697, -11.088) ( 0.06, 0.06, 0.03) -178: angle ( 7.749, -17.983, -18.033) ( 7.752, -17.981, -18.030) ( 0.03, 0.01, 0.02) -178: torsion ( 0.020, -0.022, -0.003) ( 0.020, -0.022, -0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -0.078, 0.933, 0.827) ( -0.078, 0.933, 0.827) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-28.691, 9.540, 6.093) (-28.680, 9.549, 6.107) ( 0.04, 0.10, 0.23) -178: bond (-16.080, 13.930, 19.010) (-16.071, 13.937, 19.022) ( 0.05, 0.05, 0.06) -178: angle (-34.103, -6.913, -23.751) (-34.101, -6.910, -23.749) ( 0.01, 0.04, 0.01) -178: torsion ( 0.003, 0.026, -0.016) ( 0.003, 0.026, -0.016) ( 0.00, 0.00, 0.00) -178: vdw ( 21.489, 2.497, 10.850) ( 21.489, 2.497, 10.850) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 ( 34.410, 22.071, 9.571) ( 34.426, 22.081, 9.580) ( 0.05, 0.04, 0.10) -178: bond ( 21.393, 15.082, -15.096) ( 21.407, 15.089, -15.089) ( 0.06, 0.05, 0.05) -178: angle ( 13.456, 7.526, 26.619) ( 13.458, 7.528, 26.622) ( 0.02, 0.04, 0.01) -178: torsion ( -0.019, 0.010, -0.017) ( -0.019, 0.010, -0.017) ( 0.00, 0.00, 0.00) -178: vdw ( -0.421, -0.547, -1.936) ( -0.421, -0.546, -1.936) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 26 (-30.400, 1.530, -6.272) (-30.384, 1.535, -6.258) ( 0.05, 0.35, 0.23) -178: bond (-20.249, -7.300, -19.136) (-20.236, -7.298, -19.124) ( 0.07, 0.02, 0.06) -178: angle (-29.255, 18.971, 23.710) (-29.253, 18.975, 23.712) ( 0.01, 0.02, 0.01) -178: torsion ( -0.006, -0.023, 0.014) ( -0.006, -0.023, 0.014) ( 0.00, 0.00, 0.00) -178: vdw ( 19.109, -10.119, -10.861) ( 19.110, -10.119, -10.861) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 ( 25.004, -12.499, 28.368) ( 25.011, -12.478, 28.375) ( 0.03, 0.17, 0.02) -178: bond ( 11.583, -25.719, 11.135) ( 11.587, -25.699, 11.138) ( 0.03, 0.08, 0.03) -178: angle ( 13.816, 14.065, 18.075) ( 13.820, 14.066, 18.078) ( 0.02, 0.01, 0.02) -178: torsion ( 0.024, 0.012, 0.003) ( 0.024, 0.012, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -0.420, -0.856, -0.844) ( -0.420, -0.856, -0.844) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: ok 34 # gradients -178: ok 35 # energy -178: -178: V A L I D A T E G R A D I E N T S -178: -178: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -178: ---------------------------------------------------------------------------------------- -178: 1 (1369.371, 1195.430, 1995.217) (1369.423, 1195.454, 1995.268) ( 0.00, 0.00, 0.00) -178: bond (1461.461, 1275.601, 2025.255) (1461.505, 1275.614, 2025.297) ( 0.00, 0.00, 0.00) -178: angle (-94.800, -75.151, -31.579) (-94.792, -75.141, -31.571) ( 0.01, 0.01, 0.03) -178: torsion ( 2.079, -6.467, 0.470) ( 2.079, -6.467, 0.470) ( 0.00, 0.01, 0.00) -178: vdw ( 0.631, 1.447, 1.072) ( 0.631, 1.447, 1.072) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 2 (-181.675, 105.621, 179.573) (-181.622, 105.667, 179.622) ( 0.03, 0.04, 0.03) -178: bond (-148.144, 60.423, 102.210) (-148.102, 60.459, 102.246) ( 0.03, 0.06, 0.04) -178: angle (-28.350, 45.228, 69.391) (-28.340, 45.238, 69.404) ( 0.04, 0.02, 0.02) -178: torsion ( -1.446, 1.438, 1.670) ( -1.446, 1.438, 1.670) ( 0.02, 0.03, 0.02) -178: vdw ( -3.735, -1.468, 6.302) ( -3.735, -1.468, 6.302) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 3 (-132.371, -161.041, 125.197) (-132.323, -160.993, 125.249) ( 0.04, 0.03, 0.04) -178: bond (-94.820, -119.067, 105.652) (-94.784, -119.030, 105.693) ( 0.04, 0.03, 0.04) -178: angle (-31.282, -40.683, 10.602) (-31.271, -40.672, 10.611) ( 0.03, 0.03, 0.09) -178: torsion ( -1.488, -1.816, 0.312) ( -1.488, -1.815, 0.312) ( 0.03, 0.03, 0.01) -178: vdw ( -4.780, 0.524, 8.632) ( -4.780, 0.524, 8.632) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 4 (-15.902, 115.758, 12.897) (-15.857, 115.778, 12.945) ( 0.29, 0.02, 0.38) -178: bond (-28.066, 85.668, -9.634) (-28.027, 85.679, -9.591) ( 0.14, 0.01, 0.44) -178: angle ( 14.028, 26.175, 23.400) ( 14.034, 26.182, 23.406) ( 0.04, 0.03, 0.03) -178: torsion ( -1.256, 4.948, 0.115) ( -1.256, 4.948, 0.116) ( 0.02, 0.01, 0.00) -178: vdw ( -0.608, -1.032, -0.985) ( -0.608, -1.032, -0.985) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 5 (176.944, -86.116, -142.995) (176.997, -86.070, -142.947) ( 0.03, 0.05, 0.03) -178: bond (141.110, -61.763, -102.053) (141.152, -61.727, -102.017) ( 0.03, 0.06, 0.04) -178: angle ( 26.086, -27.000, -36.336) ( 26.097, -26.991, -36.325) ( 0.04, 0.03, 0.03) -178: torsion ( 0.894, -1.212, -1.769) ( 0.894, -1.211, -1.768) ( 0.03, 0.04, 0.02) -178: vdw ( 8.855, 3.859, -2.837) ( 8.855, 3.859, -2.837) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 6 (157.851, 189.819, -117.633) (157.899, 189.868, -117.581) ( 0.03, 0.03, 0.04) -178: bond ( 96.212, 121.860, -105.322) ( 96.248, 121.897, -105.281) ( 0.04, 0.03, 0.04) -178: angle ( 52.701, 64.745, -8.770) ( 52.712, 64.757, -8.760) ( 0.02, 0.02, 0.11) -178: torsion ( 1.075, 2.443, -0.727) ( 1.075, 2.444, -0.727) ( 0.04, 0.02, 0.02) -178: vdw ( 7.863, 0.770, -2.813) ( 7.863, 0.770, -2.813) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 7 (-133.686, -119.156, -187.980) (-133.636, -119.106, -187.928) ( 0.04, 0.04, 0.03) -178: bond (-85.996, -97.284, -126.688) (-85.958, -97.245, -126.649) ( 0.04, 0.04, 0.03) -178: angle (-41.435, -21.293, -53.864) (-41.424, -21.281, -53.852) ( 0.03, 0.05, 0.02) -178: torsion ( -0.017, 0.011, 0.003) ( -0.017, 0.011, 0.003) ( 0.00, 0.00, 0.00) -178: vdw ( -6.238, -0.590, -7.431) ( -6.238, -0.590, -7.430) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 8 (1573.982, -2052.237, -2187.666) (1574.030, -2052.177, -2187.611) ( 0.00, 0.00, 0.00) -178: bond (1548.366, -2060.217, -2183.958) (1548.400, -2060.170, -2183.914) ( 0.00, 0.00, 0.00) -178: angle ( 19.787, 7.107, -6.660) ( 19.801, 7.120, -6.649) ( 0.07, 0.18, 0.17) -178: torsion ( -1.000, 2.025, -1.521) ( -1.000, 2.025, -1.521) ( 0.00, 0.00, 0.02) -178: vdw ( 2.318, 1.078, 4.865) ( 2.318, 1.078, 4.865) ( 0.01, 0.01, 0.00) -178: electro ( 4.512, -2.230, -0.392) ( 4.512, -2.230, -0.392) ( 0.00, 0.00, 0.00) -178: 9 ( -7.983, -41.507, -35.682) ( -7.977, -41.500, -35.661) ( 0.07, 0.02, 0.06) -178: bond ( 4.870, 5.245, -14.381) ( 4.872, 5.247, -14.361) ( 0.05, 0.05, 0.14) -178: angle (-15.868, -48.162, -22.980) (-15.864, -48.158, -22.979) ( 0.02, 0.01, 0.00) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( 3.787, 0.954, 0.884) ( 3.787, 0.954, 0.884) ( 0.00, 0.00, 0.00) -178: electro ( -0.772, 0.456, 0.795) ( -0.772, 0.456, 0.795) ( 0.00, 0.00, 0.00) -178: 10 ( 27.594, -14.399, -46.283) ( 27.599, -14.375, -46.279) ( 0.02, 0.17, 0.01) -178: bond ( 1.010, -10.223, 1.585) ( 1.011, -10.199, 1.586) ( 0.03, 0.24, 0.04) -178: angle ( 30.378, -4.575, -48.799) ( 30.382, -4.575, -48.795) ( 0.01, 0.00, 0.01) -178: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: vdw ( -1.850, 0.228, 1.522) ( -1.850, 0.228, 1.522) ( 0.01, 0.00, 0.01) -178: electro ( -1.944, 0.171, -0.592) ( -1.944, 0.171, -0.592) ( 0.00, 0.00, 0.00) -178: 11 (-2877.194, 780.290, 282.207) (-2877.127, 780.387, 282.225) ( 0.00, 0.01, 0.01) -178: bond (-2944.764, 766.776, 249.933) (-2944.709, 766.863, 249.945) ( 0.00, 0.01, 0.01) -178: angle ( 71.107, 12.851, 27.872) ( 71.119, 12.861, 27.874) ( 0.02, 0.07, 0.01) -178: torsion ( 0.047, -0.634, 2.789) ( 0.047, -0.634, 2.791) ( 0.00, 0.01, 0.08) -178: vdw ( -3.584, 1.297, 1.614) ( -3.584, 1.297, 1.614) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 12 (-70.944, -46.432, -11.513) (-70.859, -46.350, -11.506) ( 0.12, 0.18, 0.07) -178: bond (-73.273, -87.425, -19.694) (-73.200, -87.355, -19.690) ( 0.10, 0.08, 0.02) -178: angle ( 8.092, 43.087, 10.723) ( 8.105, 43.099, 10.723) ( 0.15, 0.03, 0.01) -178: torsion ( -0.013, 0.501, -2.331) ( -0.013, 0.501, -2.328) ( 0.00, 0.01, 0.13) -178: vdw ( -4.596, -4.209, -1.153) ( -4.596, -4.209, -1.153) ( 0.00, 0.00, 0.00) -178: electro ( -1.154, 1.614, 0.942) ( -1.154, 1.614, 0.942) ( 0.00, 0.00, 0.00) -178: 13 (103.292, -167.482, -50.570) (103.394, -167.413, -50.562) ( 0.10, 0.04, 0.02) -178: bond (101.082, -18.155, -7.464) (101.171, -18.100, -7.460) ( 0.09, 0.30, 0.06) -178: angle ( 10.732, -148.703, -38.696) ( 10.745, -148.689, -38.695) ( 0.12, 0.01, 0.00) -178: torsion ( -0.027, 0.546, -2.011) ( -0.027, 0.546, -2.008) ( 0.00, 0.01, 0.15) -178: vdw ( -8.577, -1.464, -3.092) ( -8.577, -1.463, -3.092) ( 0.00, 0.02, 0.00) -178: electro ( 0.082, 0.294, 0.693) ( 0.082, 0.294, 0.693) ( 0.00, 0.00, 0.00) -178: 14 (-340.783, 244.004, 103.856) (-340.702, 244.105, 103.865) ( 0.02, 0.04, 0.01) -178: bond (-242.685, 169.679, 51.566) (-242.620, 169.756, 51.571) ( 0.03, 0.05, 0.01) -178: angle (-90.118, 80.283, 38.870) (-90.102, 80.306, 38.871) ( 0.02, 0.03, 0.00) -178: torsion ( 0.878, -3.052, 21.109) ( 0.878, -3.052, 21.112) ( 0.00, 0.01, 0.02) -178: vdw ( -8.858, -2.905, -7.690) ( -8.858, -2.905, -7.689) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 15 (-73.315, -132.854, -48.254) (-73.221, -132.766, -48.244) ( 0.13, 0.07, 0.02) -178: bond (-57.772, -173.544, -48.927) (-57.694, -173.468, -48.921) ( 0.14, 0.04, 0.01) -178: angle (-12.260, 33.289, 10.647) (-12.246, 33.300, 10.648) ( 0.12, 0.03, 0.01) -178: torsion ( -0.061, 1.973, -7.707) ( -0.061, 1.974, -7.705) ( 0.00, 0.01, 0.04) -178: vdw ( -3.222, 5.428, -2.267) ( -3.221, 5.428, -2.267) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 16 ( 35.176, 96.616, 32.145) ( 35.277, 96.684, 32.153) ( 0.28, 0.07, 0.03) -178: bond (107.267, 64.420, 20.261) (107.355, 64.475, 20.266) ( 0.08, 0.09, 0.02) -178: angle (-66.999, 27.788, 6.767) (-66.988, 27.800, 6.768) ( 0.02, 0.04, 0.01) -178: torsion ( 0.086, -0.719, 3.121) ( 0.086, -0.718, 3.124) ( 0.00, 0.01, 0.10) -178: vdw ( -3.557, 6.031, 1.619) ( -3.557, 6.031, 1.619) ( 0.00, 0.00, 0.00) -178: electro ( -1.620, -0.904, 0.376) ( -1.620, -0.904, 0.376) ( 0.00, 0.00, 0.00) -178: 17 ( 72.990, -38.251, -125.567) ( 73.023, -38.214, -125.562) ( 0.05, 0.10, 0.00) -178: bond ( 76.533, 48.205, -2.919) ( 76.562, 48.230, -2.920) ( 0.04, 0.05, 0.01) -178: angle ( 44.783, 15.169, -6.917) ( 44.787, 15.180, -6.916) ( 0.01, 0.07, 0.02) -178: torsion ( -4.190, -0.869, -11.772) ( -4.190, -0.869, -11.770) ( 0.00, 0.01, 0.02) -178: vdw (-44.136, -100.757, -103.958) (-44.136, -100.754, -103.956) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 18 (119.639, -56.704, -193.548) (119.684, -56.658, -193.499) ( 0.04, 0.08, 0.03) -178: bond ( 90.494, -62.887, -134.670) ( 90.528, -62.851, -134.631) ( 0.04, 0.06, 0.03) -178: angle ( 7.958, 4.349, -58.658) ( 7.967, 4.359, -58.648) ( 0.11, 0.23, 0.02) -178: torsion ( 6.994, 0.785, -1.421) ( 6.994, 0.785, -1.420) ( 0.01, 0.02, 0.05) -178: vdw ( 14.194, 1.049, 1.201) ( 14.194, 1.049, 1.201) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 19 (-28.867, -137.080, 213.252) (-28.819, -137.032, 213.302) ( 0.17, 0.04, 0.02) -178: bond ( -2.959, -76.425, 133.671) ( -2.923, -76.388, 133.709) ( 1.23, 0.05, 0.03) -178: angle (-21.380, -58.465, 80.090) (-21.369, -58.454, 80.102) ( 0.05, 0.02, 0.02) -178: torsion ( -6.308, -1.853, -1.783) ( -6.308, -1.852, -1.783) ( 0.01, 0.02, 0.01) -178: vdw ( 1.781, -0.337, 1.274) ( 1.781, -0.337, 1.274) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 20 (207.909, -466.263, 79.993) (207.985, -466.174, 80.005) ( 0.04, 0.02, 0.01) -178: bond (182.230, -600.186, 98.639) (182.294, -600.111, 98.647) ( 0.04, 0.01, 0.01) -178: angle ( 30.140, 138.056, -17.107) ( 30.152, 138.069, -17.105) ( 0.04, 0.01, 0.01) -178: torsion ( -1.300, 0.946, 0.552) ( -1.300, 0.946, 0.554) ( 0.03, 0.01, 0.12) -178: vdw ( -3.161, -5.079, -2.091) ( -3.161, -5.079, -2.091) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 21 (264.766, 1019.746, 41.828) (264.807, 1019.826, 41.835) ( 0.02, 0.01, 0.02) -178: bond (243.258, 971.230, 40.076) (243.286, 971.307, 40.079) ( 0.01, 0.01, 0.01) -178: angle ( 14.169, 42.623, 0.148) ( 14.181, 42.625, 0.150) ( 0.08, 0.01, 0.03) -178: torsion ( -1.329, 0.222, 3.722) ( -1.329, 0.222, 3.723) ( 0.02, 0.00, 0.04) -178: vdw ( 8.669, 5.671, -2.118) ( 8.669, 5.671, -2.118) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 22 (-402.004, -170.741, -141.440) (-401.917, -170.640, -141.423) ( 0.02, 0.06, 0.01) -178: bond (-503.192, -178.190, -182.315) (-503.117, -178.102, -182.302) ( 0.02, 0.05, 0.01) -178: angle (102.277, 0.774, 39.469) (102.288, 0.786, 39.470) ( 0.01, 0.93, 0.00) -178: torsion ( -0.534, 0.081, 1.258) ( -0.533, 0.081, 1.261) ( 0.02, 0.00, 0.24) -178: vdw ( -0.555, 6.594, 0.148) ( -0.555, 6.594, 0.148) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 23 (265.191, -645.691, 142.343) (265.272, -645.583, 142.360) ( 0.03, 0.02, 0.01) -178: bond (398.592, -719.663, 195.944) (398.659, -719.565, 195.956) ( 0.02, 0.01, 0.01) -178: angle (-135.752, 68.646, -51.584) (-135.740, 68.656, -51.583) ( 0.01, 0.01, 0.00) -178: torsion ( 0.753, -0.118, -2.003) ( 0.754, -0.118, -2.000) ( 0.04, 0.00, 0.18) -178: vdw ( 1.598, 5.444, -0.014) ( 1.598, 5.444, -0.014) ( 0.01, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 24 (-80.570, 704.233, -74.510) (-80.507, 704.325, -74.494) ( 0.08, 0.01, 0.02) -178: bond ( 93.805, 555.868, 4.190) ( 93.859, 555.946, 4.203) ( 0.06, 0.01, 0.31) -178: angle (-173.921, 150.290, -79.824) (-173.912, 150.303, -79.823) ( 0.01, 0.01, 0.00) -178: torsion ( -0.452, 0.056, 1.226) ( -0.452, 0.056, 1.228) ( 0.02, 0.00, 0.21) -178: vdw ( -0.003, -1.981, -0.103) ( -0.003, -1.981, -0.103) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 25 (138.634, -255.892, 72.775) (138.719, -255.822, 72.790) ( 0.06, 0.03, 0.02) -178: bond ( 78.315, 129.261, 21.824) ( 78.391, 129.313, 21.836) ( 0.10, 0.04, 0.06) -178: angle ( 56.522, -381.810, 49.106) ( 56.530, -381.791, 49.107) ( 0.01, 0.00, 0.00) -178: torsion ( 0.678, 0.012, -1.874) ( 0.679, 0.012, -1.871) ( 0.03, 0.00, 0.13) -178: vdw ( 2.878, -4.540, 3.180) ( 2.878, -4.540, 3.180) ( 0.00, 0.01, 0.00) -178: electro ( 0.241, 1.185, 0.538) ( 0.241, 1.185, 0.538) ( 0.00, 0.00, 0.00) -178: 26 (-136.091, -340.547, -47.481) (-136.024, -340.460, -47.468) ( 0.05, 0.03, 0.03) -178: bond (-101.762, -361.165, -9.618) (-101.706, -361.091, -9.610) ( 0.06, 0.02, 0.08) -178: angle (-38.960, 23.208, -34.425) (-38.950, 23.221, -34.422) ( 0.03, 0.06, 0.01) -178: torsion ( 3.895, -1.182, -10.458) ( 3.895, -1.182, -10.457) ( 0.01, 0.01, 0.02) -178: vdw ( 0.737, -1.408, 7.021) ( 0.737, -1.408, 7.021) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 27 (392.416, -128.937, 160.507) (392.479, -128.885, 160.518) ( 0.02, 0.04, 0.01) -178: bond (379.882, -144.919, 155.173) (379.943, -144.876, 155.182) ( 0.02, 0.03, 0.01) -178: angle ( 14.261, 17.407, 2.817) ( 14.264, 17.416, 2.818) ( 0.02, 0.05, 0.04) -178: torsion ( -1.305, 0.304, 3.355) ( -1.305, 0.304, 3.356) ( 0.01, 0.00, 0.02) -178: vdw ( -0.422, -1.729, -0.838) ( -0.422, -1.729, -0.838) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 28 (1315.146, -74.669, 493.336) (1315.206, -74.577, 493.354) ( 0.00, 0.12, 0.00) -178: bond (1185.804, 92.689, 432.055) (1185.856, 92.772, 432.069) ( 0.00, 0.09, 0.00) -178: angle (130.865, -167.104, 60.684) (130.874, -167.094, 60.687) ( 0.01, 0.01, 0.00) -178: torsion ( -0.460, 0.082, 1.241) ( -0.460, 0.082, 1.242) ( 0.01, 0.00, 0.11) -178: vdw ( -1.064, -0.337, -0.644) ( -1.064, -0.337, -0.644) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 29 (-407.489, 229.581, -174.705) (-407.472, 229.589, -174.700) ( 0.00, 0.00, 0.00) -178: bond (-428.438, 181.023, -179.396) (-428.422, 181.028, -179.392) ( 0.00, 0.00, 0.00) -178: angle ( 18.109, 47.213, 4.397) ( 18.110, 47.216, 4.397) ( 0.00, 0.01, 0.00) -178: torsion ( 0.211, -0.029, -0.534) ( 0.211, -0.029, -0.534) ( 0.00, 0.00, 0.03) -178: vdw ( 2.629, 1.375, 0.829) ( 2.629, 1.375, 0.829) ( 0.00, 0.01, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 30 (-1375.520, 93.450, -519.145) (-1375.476, 93.506, -519.093) ( 0.00, 0.06, 0.01) -178: bond (-1368.931, 2.598, -509.342) (-1368.899, 2.640, -509.300) ( 0.00, 1.63, 0.01) -178: angle ( -6.421, 89.619, -9.663) ( -6.410, 89.632, -9.653) ( 0.18, 0.01, 0.11) -178: torsion ( -0.024, 0.004, 0.064) ( -0.024, 0.004, 0.065) ( 0.00, 0.00, 0.00) -178: vdw ( -0.144, 1.230, -0.204) ( -0.144, 1.230, -0.204) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 31 (-252.383, 68.712, 72.986) (-252.334, 68.760, 73.032) ( 0.02, 0.07, 0.06) -178: bond (-183.680, 108.332, 28.850) (-183.643, 108.368, 28.887) ( 0.02, 0.03, 0.13) -178: angle (-67.485, -40.784, 37.274) (-67.473, -40.773, 37.283) ( 0.02, 0.03, 0.02) -178: torsion ( -1.634, 0.633, 4.614) ( -1.633, 0.633, 4.614) ( 0.03, 0.02, 0.01) -178: vdw ( 0.416, 0.531, 2.248) ( 0.416, 0.531, 2.248) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 32 ( 26.424, 201.539, -65.524) ( 26.469, 201.589, -65.476) ( 0.17, 0.02, 0.07) -178: bond ( 10.558, 131.097, -37.808) ( 10.594, 131.133, -37.771) ( 0.34, 0.03, 0.10) -178: angle ( 15.093, 68.172, -27.150) ( 15.102, 68.185, -27.140) ( 0.06, 0.02, 0.04) -178: torsion ( 0.521, 3.013, -1.060) ( 0.521, 3.013, -1.060) ( 0.03, 0.02, 0.02) -178: vdw ( 0.252, -0.742, 0.494) ( 0.252, -0.742, 0.494) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 33 ( 5.447, -166.720, -114.957) ( 5.495, -166.670, -114.908) ( 0.89, 0.03, 0.04) -178: bond ( 0.388, -85.303, -71.338) ( 0.425, -85.265, -71.301) ( 1.43, 0.04, 0.05) -178: angle ( 3.800, -80.567, -42.048) ( 3.811, -80.555, -42.036) ( 0.29, 0.02, 0.03) -178: torsion ( 0.744, -0.036, 0.075) ( 0.745, -0.036, 0.076) ( 0.04, 0.00, 0.00) -178: vdw ( 0.514, -0.814, -1.646) ( 0.514, -0.814, -1.646) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 34 ( 39.872, -79.602, -11.314) ( 39.879, -79.577, -11.310) ( 0.02, 0.03, 0.04) -178: bond ( 31.505, -86.048, 4.238) ( 31.508, -86.023, 4.238) ( 0.01, 0.03, 0.01) -178: angle ( 12.846, 3.739, -19.615) ( 12.848, 3.740, -19.612) ( 0.02, 0.01, 0.02) -178: torsion ( 2.043, 0.649, -2.011) ( 2.043, 0.649, -2.011) ( 0.00, 0.00, 0.01) -178: vdw ( -6.521, 2.057, 6.075) ( -6.521, 2.057, 6.075) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 35 ( 36.284, 22.966, -82.660) ( 36.289, 22.973, -82.636) ( 0.01, 0.03, 0.03) -178: bond ( 21.884, 34.000, -84.579) ( 21.886, 34.004, -84.556) ( 0.01, 0.01, 0.03) -178: angle ( 18.455, -11.667, 0.087) ( 18.458, -11.664, 0.087) ( 0.01, 0.03, 0.00) -178: torsion ( -0.871, 0.454, -0.043) ( -0.871, 0.454, -0.043) ( 0.01, 0.01, 0.00) -178: vdw ( -3.185, 0.179, 1.876) ( -3.184, 0.179, 1.876) ( 0.01, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 36 ( 88.882, 10.987, -11.983) ( 88.909, 10.992, -11.979) ( 0.03, 0.04, 0.03) -178: bond ( 91.385, -5.329, -13.368) ( 91.412, -5.328, -13.367) ( 0.03, 0.01, 0.01) -178: angle ( -0.040, 18.084, -7.489) ( -0.040, 18.088, -7.487) ( 0.00, 0.02, 0.04) -178: torsion ( 0.028, -1.127, 0.641) ( 0.028, -1.127, 0.641) ( 0.00, 0.01, 0.00) -178: vdw ( -2.490, -0.640, 8.233) ( -2.490, -0.640, 8.234) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 37 ( -4.098, 87.111, -10.557) ( -4.092, 87.137, -10.553) ( 0.14, 0.03, 0.04) -178: bond (-24.076, 86.846, -10.570) (-24.074, 86.872, -10.569) ( 0.01, 0.03, 0.01) -178: angle ( 21.480, 4.731, -10.050) ( 21.483, 4.731, -10.048) ( 0.02, 0.00, 0.03) -178: torsion ( 2.789, 0.583, -1.558) ( 2.789, 0.583, -1.558) ( 0.01, 0.00, 0.00) -178: vdw ( -4.290, -5.049, 11.622) ( -4.290, -5.049, 11.622) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 38 (-23.572, -16.685, 85.626) (-23.567, -16.678, 85.650) ( 0.02, 0.04, 0.03) -178: bond (-20.719, -32.829, 83.983) (-20.718, -32.825, 84.006) ( 0.01, 0.01, 0.03) -178: angle (-11.944, 14.964, 2.903) (-11.941, 14.967, 2.904) ( 0.02, 0.02, 0.02) -178: torsion ( 0.733, -0.743, -0.110) ( 0.733, -0.743, -0.110) ( 0.01, 0.01, 0.00) -178: vdw ( 8.358, 1.923, -1.150) ( 8.359, 1.923, -1.150) ( 0.00, 0.00, 0.01) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 39 (-33.595, 79.887, 14.514) (-33.588, 79.911, 14.518) ( 0.02, 0.03, 0.03) -178: bond (-31.431, 85.012, -4.595) (-31.427, 85.037, -4.594) ( 0.01, 0.03, 0.01) -178: angle (-13.511, -3.912, 19.998) (-13.508, -3.912, 20.001) ( 0.02, 0.01, 0.02) -178: torsion ( -1.754, -0.523, 2.320) ( -1.754, -0.523, 2.321) ( 0.00, 0.00, 0.01) -178: vdw ( 13.101, -0.691, -3.210) ( 13.101, -0.691, -3.210) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 40 (-89.565, -10.449, 25.871) (-89.538, -10.445, 25.875) ( 0.03, 0.04, 0.02) -178: bond (-93.440, 4.720, 14.652) (-93.413, 4.721, 14.653) ( 0.03, 0.01, 0.01) -178: angle ( 1.162, -17.513, 13.046) ( 1.162, -17.510, 13.049) ( 0.01, 0.02, 0.02) -178: torsion ( -0.082, 0.250, -0.606) ( -0.082, 0.250, -0.606) ( 0.00, 0.00, 0.00) -178: vdw ( 2.795, 2.094, -1.222) ( 2.795, 2.094, -1.222) ( 0.00, 0.00, 0.02) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 41 ( 8.560, -87.495, 19.317) ( 8.566, -87.469, 19.321) ( 0.07, 0.03, 0.02) -178: bond ( 25.302, -87.579, 10.941) ( 25.304, -87.554, 10.942) ( 0.01, 0.03, 0.01) -178: angle (-20.325, -4.214, 13.279) (-20.322, -4.213, 13.282) ( 0.02, 0.01, 0.02) -178: torsion ( -1.939, -0.352, 1.667) ( -1.939, -0.352, 1.667) ( 0.01, 0.00, 0.00) -178: vdw ( 5.522, 4.650, -6.571) ( 5.523, 4.650, -6.570) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 42 (-13.989, 74.223, 4.958) (-13.983, 74.249, 4.962) ( 0.04, 0.03, 0.08) -178: bond (-21.453, 74.914, -3.292) (-21.450, 74.940, -3.291) ( 0.01, 0.03, 0.01) -178: angle ( 14.946, 5.094, 18.557) ( 14.949, 5.094, 18.561) ( 0.02, 0.00, 0.02) -178: torsion ( -0.016, -0.004, 0.014) ( -0.016, -0.004, 0.014) ( 0.00, 0.00, 0.00) -178: vdw ( -7.466, -5.781, -10.321) ( -7.466, -5.781, -10.321) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 43 ( 78.263, -2.252, 8.047) ( 78.290, -2.248, 8.051) ( 0.03, 0.18, 0.06) -178: bond ( 77.211, -4.184, -9.515) ( 77.238, -4.183, -9.514) ( 0.04, 0.01, 0.01) -178: angle ( 3.619, 3.438, 27.860) ( 3.619, 3.442, 27.863) ( 0.00, 0.11, 0.01) -178: torsion ( 0.007, -0.165, 0.126) ( 0.007, -0.165, 0.126) ( 0.00, 0.00, 0.00) -178: vdw ( -2.573, -1.341, -10.424) ( -2.573, -1.341, -10.424) ( 0.00, 0.00, 0.00) -178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -178: 44 ( 0.559, -21.658, 75.747) ( 0.565, -21.651, 75.771) ( 0.29, 0.03, 0.03) -178: bond (-15.723, -27.268, 71.326) (-15.722, -27.264, 71.349) ( 0.01, 0.01, 0.03) -178: angle ( 25.339, 8.729, 8.920) ( 25.342, 8.732, 8.921) ( 0.01, 0.04, 0.01) -178: torsion ( 0.198, -0.151, -0.014) ( 0.198, -0.151, -0.014) ( 0.00, 0.00, 0.00) -178: vdw ( -9.254, -2.968, -4.484) ( -9.254, -2.968, -4.484) ( 0.00, 0.00, 0.00) +178: 44 ( 0.559, -21.658, 75.747) ( 0.565, -21.651, 75.771) ( 0.29, 0.03, 0.03) +178: bond (-15.723, -27.268, 71.326) (-15.722, -27.264, 71.349) ( 0.01, 0.01, 0.03) +178: angle ( 25.339, 8.729, 8.920) ( 25.342, 8.732, 8.921) ( 0.01, 0.04, 0.01) +178: torsion ( 0.198, -0.151, -0.014) ( 0.198, -0.151, -0.014) ( 0.00, 0.00, 0.00) +178: vdw ( -9.254, -2.968, -4.484) ( -9.254, -2.968, -4.484) ( 0.00, 0.00, 0.00) 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: 45 ( 64.163, 80.826, 16.856) ( 64.181, 80.843, 16.858) ( 0.03, 0.02, 0.01) 178: bond ( 74.615, 74.402, 16.715) ( 74.629, 74.416, 16.717) ( 0.02, 0.02, 0.01) @@ -44574,114 +44713,17 @@ 178: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 178: ok 36 # gradients 178: 1..36 -176/229 Test #178: test_ffghemical_1 ................ Passed 6.94 sec -test 179 - Start 179: test_ffmmff94_1 +176/229 Test #178: test_ffghemical_1 ................ Passed 19.63 sec +test 180 + Start 180: test_ffmmff94_2 -179: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "1" -179: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -179: Environment variables: -179: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -179: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -179: Test timeout computed to be: 1500 -179: # Testing MMFF94 Force Field... -179: ok 1 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) -179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -179: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -179: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -179: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -179: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -179: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) -179: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) -179: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -179: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -179: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -179: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -179: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -179: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -179: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) -179: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) -179: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -179: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -179: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -179: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -179: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -179: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -179: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) -179: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) -179: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -179: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -179: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -179: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -179: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -179: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -179: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) -179: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) -179: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -179: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -179: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -179: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -179: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -179: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -179: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) -179: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) -179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) -179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -179: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) -179: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) -179: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -179: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -179: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -179: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -179: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -179: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -179: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) -179: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) -179: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -179: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -179: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -179: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -179: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -179: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -179: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) -179: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -179: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -179: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -179: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -179: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) -179: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) -179: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -179: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -179: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -179: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -179: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -179: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -179: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) -179: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) -179: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -179: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -179: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -179: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -179: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) -179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) +180: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "2" +180: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +180: Environment variables: +180: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +180: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +180: Test timeout computed to be: 1500 +180: # Testing MMFF94 Force Field... 179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) @@ -44727,22 +44769,39 @@ 179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -83: terminate called after throwing an instance of 'std::bad_alloc' -83: what(): std::bad_alloc -177/229 Test #83: test_regressions_221 .............Subprocess aborted***Exception: 137.93 sec -terminate called after throwing an instance of 'std::bad_alloc' - what(): std::bad_alloc +83: terminate called after throwing an instance of 'std::length_error' +83: what(): basic_string::_M_create +180: ok 1 # energy +180: ---------------------------------------------------------------------------------------- +180: +180: VALIDATE GRADIENTS : cudpas.xyz +180: +180: +180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +180: ---------------------------------------------------------------------------------------- +177/229 Test #83: test_regressions_221 .............Subprocess aborted***Exception: 471.88 sec +terminate called after throwing an instance of 'std::length_error' + what(): basic_string::_M_create -test 180 - Start 180: test_ffmmff94_2 +test 181 + Start 181: test_ffmmff94_3 -180: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "2" -180: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -180: Environment variables: -180: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -180: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -180: Test timeout computed to be: 1500 -180: # Testing MMFF94 Force Field... +181: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "3" +181: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +181: Environment variables: +181: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +181: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +181: Test timeout computed to be: 1500 +181: # Testing MMFF94 Force Field... +181: ok 1 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +17: /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr 179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) @@ -44787,6 +44846,94 @@ 179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) +180: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) +180: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) +180: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) +180: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) +180: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) +180: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) +180: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) +180: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) +180: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) +180: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) +180: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) +180: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) +180: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) +180: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) +180: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) +180: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) +180: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) +180: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) +180: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) +180: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) +180: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) +180: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) +180: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) +180: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) +180: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) +180: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) +180: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) +180: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) +180: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) +180: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) +180: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) +180: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) +180: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) +180: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) +180: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) +180: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) +180: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) +180: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) +180: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) +180: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) +180: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) +180: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) +180: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) +180: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) +181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) +181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) +181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) +181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) +181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) +181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) +181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) +181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) +181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) +181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) +181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) +181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) 179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) @@ -44832,464 +44979,6 @@ 179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -180: ok 1 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : cudpas.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) -179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) -179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) -179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) -179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) -179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) -179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) -179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) -179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) -179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) -179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) -179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) -179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) -179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) -179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) -179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) -179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) -179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) -179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) -179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) -179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) -179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) -179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) -179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) -179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) -179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) -179: ok 2 # gradients -179: ok 3 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -179: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) -179: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) -179: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) -179: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) -179: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) -179: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) -179: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) -179: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) -179: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) -179: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) -179: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) -179: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) -179: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) -179: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) -179: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) -179: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) -179: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) -179: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) -179: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) -179: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) -179: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) -179: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) -179: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) -179: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) -179: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) -179: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) -179: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) -179: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) -179: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) -179: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) -179: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) -179: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) -179: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) -179: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) -179: ok 4 # gradients -179: ok 5 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -179: 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26) -179: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) -179: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) -179: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) -179: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) -179: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) -179: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) -179: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) -179: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) -179: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) -179: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) -179: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) -179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) -179: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) -179: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) -179: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) -179: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) -179: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) -179: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) -179: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) -179: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) -179: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) -179: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) -179: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) -179: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03) -179: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) -179: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) -179: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) -179: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) -179: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) -179: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) -179: 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01) -179: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) -179: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) -179: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) -179: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) -179: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) -179: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) -179: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) -179: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) -179: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) -179: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) -179: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) -179: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) -179: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) -179: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) -179: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) -179: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) -179: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 6 # gradients -179: ok 7 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -179: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) -179: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) -179: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) -179: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) -179: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) -179: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) -179: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) -179: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) -179: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) -179: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) -179: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) -179: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) -179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) -179: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) -179: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) -179: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) -179: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) -179: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) -179: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) -179: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) -179: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) -179: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) -179: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) -179: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) -179: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) -179: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) -179: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) -179: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) -179: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) -179: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) -179: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) -179: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) -179: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) -179: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) -179: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) -179: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) -179: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) -179: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) -179: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) -179: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) -179: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) -179: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) -179: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) -179: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) -179: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) -179: ok 8 # gradients -179: ok 9 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -179: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) -179: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) -179: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) -179: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) -179: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) -179: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) -179: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) -179: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) -179: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) -179: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) -179: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) -179: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) -179: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) -179: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) -179: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) -179: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) -179: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) -179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -179: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) -179: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) -179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) -179: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) -179: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) -179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -179: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) -179: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) -179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -179: angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) -179: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) -179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -179: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) -179: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) -179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -179: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) -179: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) -179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -179: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) -179: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) -180: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) -180: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) -180: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) -180: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) -180: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) -180: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) -180: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) -180: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) -180: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) -180: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) -180: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) -180: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) -180: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) -180: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) -180: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) -180: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) -180: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) -180: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) -180: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) -180: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) -180: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) -180: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) -180: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) -180: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) -180: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) -180: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) -180: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) -180: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) -180: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) -180: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) -180: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) -180: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) -180: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) -180: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) -180: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) -180: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) -180: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) -180: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) -180: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) -180: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) -180: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) -180: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) -180: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) -180: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 180: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) 180: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) 180: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) @@ -45323,7 +45012,7 @@ 180: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) 180: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) 180: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) 180: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) 180: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) @@ -45335,119 +45024,96 @@ 180: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) 180: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) 180: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) -179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -179: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) -179: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) -179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -179: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) -179: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) -179: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 10 # gradients -179: ok 11 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -179: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) -179: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) -179: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) -179: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) -179: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) -179: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) -179: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) -179: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) -179: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) -179: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) -179: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) -179: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) -179: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) -179: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) -179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -179: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) -179: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) -179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) -179: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) -179: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) +181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) +181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) +181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) +181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) +181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) +181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) +181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) +181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) +181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) +181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) +181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) +181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) +181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) +181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) +181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) +181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) +181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) +181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) +181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) +181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) +181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) +181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) +181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) +181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) +181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) +181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) +181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) +181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) +181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) +181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) +181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) +181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) +181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) +181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) +181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) +181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) +181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) +181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) +181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) +181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) +181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) +181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) +181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) -179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -179: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) -179: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) +179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) +179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) +179: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) +179: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) +179: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) +179: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) -179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -179: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) -179: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +179: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) +179: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) +179: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) +179: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) +179: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) +179: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) -179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -179: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) -179: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) -179: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) +179: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) +179: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) +179: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) +179: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) +179: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) -179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -179: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) -179: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) -179: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) +179: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) +179: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) +179: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) +179: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) +179: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +179: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) -179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -179: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) -179: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +179: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) +179: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) +179: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) +179: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) +179: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +179: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) +179: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) +179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) +179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) 180: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) 180: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) 180: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) @@ -45504,30 +45170,51 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- -179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -179: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) -179: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) -179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) -179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -179: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) -179: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) -179: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 12 # gradients -179: ok 13 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- +181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) +181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) +181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) +181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) +181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) +181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) +181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) +181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) +181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) +181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) +181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) +181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) +181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) +181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) +181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) +181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) +181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) +181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) +181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) +181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) +181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) +181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) +181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) +181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) +181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) +181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) +181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) +181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) +181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) +181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) +181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) +181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) +181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) +181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) +181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) +181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) +181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) +181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) +181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) +181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) +181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) +181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) +181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 180: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) 180: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) 180: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) @@ -45572,10 +45259,107 @@ 180: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) 180: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) 180: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) +179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) +179: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) +179: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) +179: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) +179: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) +179: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) +179: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) +179: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) +179: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) +179: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) +179: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) +179: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) +179: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) +179: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) +179: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) +179: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) +179: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) +179: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) +179: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +179: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) +179: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) +179: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) +179: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) +179: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) +179: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) +179: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) +179: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) +179: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) +179: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) +179: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) +179: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) +179: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) +179: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) +179: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) +179: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) +179: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) +179: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) +179: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) +179: ok 2 # gradients +179: ok 3 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) +181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) +181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) +181: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) +181: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) +181: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) +181: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) +181: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) +181: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) +181: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) +181: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) +181: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) +181: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) +181: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) +181: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) +181: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) +181: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) +181: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) +181: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) +181: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) +181: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) +181: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) +181: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) +181: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) +181: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) +181: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) +181: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) +181: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) +181: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) +181: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) +181: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) +181: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) +181: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) +181: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) +181: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) +181: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) +181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) +181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) +181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) +181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) +181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) +181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 180: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) 180: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) 180: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) @@ -45617,96 +45401,116 @@ 180: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) 180: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) 180: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) -179: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) -179: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) -179: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) -179: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) -179: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) -179: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) -179: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) -179: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) -179: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) -179: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) -179: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) -179: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) -179: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) -179: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) -179: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) -179: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) -179: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) -179: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) -179: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) -179: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) -179: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) -179: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) -179: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) -179: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) -179: 4 ( 0.395, 0.197, 0.303) ( 0.400, 0.409, 0.172) ( 0.21, 4.17, 3.96) -179: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) -179: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) -179: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) -179: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) -179: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) -179: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) -179: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) -179: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) -179: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) -179: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) -179: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) -179: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) -179: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) -179: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) -179: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) -179: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) -179: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) -179: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) -179: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) -17: /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr -179: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) -179: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) -179: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) -179: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) -179: 7 ( -0.284, -0.843, -2.698) ( -0.304, -1.685, -2.039) ( 0.58, 70.96, 24.42) -179: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) -179: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) -179: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) -179: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) -179: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) -179: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) -179: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) -179: 8 ( -2.332, 4.648, 9.846) ( -2.311, 5.541, 9.465) ( 0.92, 19.20, 3.87) -179: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) -179: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) -179: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) -179: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) -179: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) -179: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) -179: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) -179: 9 ( 2.586, -3.839, -7.626) ( 2.603, -4.121, -7.463) ( 0.65, 7.34, 2.13) -179: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) -179: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) -179: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) -179: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) -179: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) -179: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) -179: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) -179: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) -179: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) -179: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) -179: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) -179: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) -179: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) -179: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) -179: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) -179: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) -179: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) -179: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) -179: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) -179: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) -179: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) -179: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) -179: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) -179: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) +179: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) +179: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) +179: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) +179: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) +179: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) +179: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) +179: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) +179: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) +179: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) +179: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) +179: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) +179: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) +179: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) +179: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) +179: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) +179: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) +179: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) +179: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) +179: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) +179: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) +179: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) +179: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) +179: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) +179: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) +179: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) +179: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) +179: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) +179: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) +179: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) +179: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) +179: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) +179: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) +179: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) +179: strbnd ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) +179: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) +179: ok 4 # gradients +179: ok 5 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) +181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) +181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) +181: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) +181: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) +181: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) +181: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) +181: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) +181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) +181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) +181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) +181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) +181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) +181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) +181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) +181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) +181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) +181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) +181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) +181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) +181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) +181: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) +181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) +181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) +181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) +181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) +181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 180: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) 180: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) 180: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) @@ -45752,6 +45556,132 @@ 180: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) 180: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) +181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) +181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) +181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) +181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) +181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) +181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) +181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) +181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) +181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) +181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) +181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) +181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) +181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) +181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) +181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) +181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) +181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) +181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) +181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) +181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) +181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) +181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) +181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) +179: 1 ( -0.124, 0.344, -0.637) ( -0.119, 0.347, -0.633) ( 0.06, 0.09, 0.26) +179: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) +179: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) +179: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) +179: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) +179: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) +179: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) +179: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) +179: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) +179: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) +179: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) +179: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) +179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( -0.084, -0.011, 0.022) ( -0.082, -0.014, 0.025) ( 0.02, 0.00, 0.01) +179: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) +179: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) +179: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) +179: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) +179: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) +179: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) +179: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) +179: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) +179: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) +179: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) +179: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) +179: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( 0.018, 0.028, -0.035) ( 0.020, 0.006, -0.045) ( 0.00, 0.06, 0.03) +179: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) +179: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) +179: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) +179: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) +179: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) +179: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) +179: 6 ( 0.021, 0.003, -0.007) ( 0.026, -0.014, -0.016) ( 0.01, 0.01, 0.01) +179: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) +179: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) +179: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) +179: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) +179: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) +179: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) +179: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) +179: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) +179: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) +179: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) +179: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) +179: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) +179: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) +179: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) +179: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) +179: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) +179: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 6 # gradients +179: ok 7 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 180: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) @@ -45777,7 +45707,7 @@ 180: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) 180: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) 180: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) @@ -45811,6 +45741,103 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- +181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) +181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) +181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) +181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) +181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) +181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) +181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) +181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) +181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) +181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) +181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) +181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) +181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) +181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) +181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) +181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) +181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) +181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) +181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) +181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) +181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) +181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) +181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) +181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) +181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) +181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) +181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) +181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) +181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) +181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) +181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) +181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) +181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) +181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) +181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) +181: ok 2 # gradients +181: ok 3 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +179: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) +179: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) +179: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) +179: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) +179: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) +179: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) +179: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) +179: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) +179: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) +179: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) +179: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) +179: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) +179: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) +179: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) +179: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) +179: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) +179: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) +179: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) +179: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) +179: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) +179: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) +179: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) +179: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) +179: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) +179: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) +179: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) +179: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) +179: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 180: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) 180: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) 180: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) @@ -45855,95 +45882,100 @@ 180: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) 180: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) 180: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) -179: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) -179: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) -179: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) -179: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) -179: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) -179: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) -179: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) -179: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) -179: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) -179: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) -179: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) -179: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) -179: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) -179: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) -179: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) -179: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) -179: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) -179: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) -179: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) -179: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) -179: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) -179: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) -179: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) -179: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) -179: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) -179: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) -179: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) -179: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) -179: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) -179: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) -179: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) -179: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) -179: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) -179: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) -179: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) -179: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) -179: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) -179: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) -179: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) -179: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) -179: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) -179: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) -179: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) -179: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) -179: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) -179: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) -179: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) -179: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) -179: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) -179: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) -179: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) -179: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) -179: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) -179: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) -179: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) -179: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) -179: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) -179: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) -179: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) -179: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) -179: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) -179: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) -179: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) -179: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) -179: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) -179: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) -179: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) -179: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) -179: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) -179: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) -179: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) -179: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) -179: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) -179: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) -179: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) -179: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) -179: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) -179: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) -179: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) -179: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) -179: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) -179: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) -179: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) -179: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) +181: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) +181: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) +181: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) +181: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) +181: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) +181: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) +181: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) +181: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) +181: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) +181: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) +181: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) +181: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) +181: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) +181: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) +181: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) +181: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) +181: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) +181: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) +181: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) +181: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) +181: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) +181: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) +181: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) +181: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) +181: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) +181: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) +181: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) +181: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) +181: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) +181: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) +179: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) +179: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) +179: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) -179: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) +179: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) +179: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) +179: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) +179: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) +179: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) +179: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) +179: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) +179: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) +179: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) +179: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) +179: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) +179: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) +179: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) +179: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) +179: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) +179: ok 8 # gradients +179: ok 9 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +181: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) +181: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) +181: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) +181: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) +181: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) +181: strbnd ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) +181: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) +181: ok 4 # gradients +181: ok 5 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- 180: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) 180: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) 180: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) @@ -45989,6 +46021,94 @@ 180: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) 180: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) 180: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) +181: 1 ( -0.272, 0.975, -1.711) ( -0.266, 0.978, -1.706) ( 0.14, 0.26, 0.24) +181: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) +181: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) +181: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) +181: torsion ( -0.109, 0.451, -0.803) ( -0.109, 0.451, -0.803) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) +181: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) +181: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) +181: 2 ( 0.141, -0.327, 0.169) ( 0.149, -0.299, 0.191) ( 0.11, 0.92, 0.37) +181: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) +181: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) +181: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) +181: torsion ( 0.021, -0.143, 0.129) ( 0.021, -0.143, 0.129) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.137, -0.079) ( -0.000, -0.113, -0.065) ( 0.00, 0.34, 0.11) +181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 3 ( -0.084, -0.016, 0.020) ( -0.082, -0.019, 0.022) ( 0.02, 0.00, 0.01) +181: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) +181: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) +181: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, -0.057, -0.033) ( 0.000, -0.056, -0.033) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) +181: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) +181: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) +181: 4 ( -0.054, 0.575, 0.361) ( -0.045, 0.530, 0.340) ( 0.05, 2.57, 0.74) +181: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) +181: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) +181: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) +181: torsion ( 0.002, 0.488, 0.281) ( 0.002, 0.488, 0.281) ( 0.00, 0.02, 0.00) +181: oop ( -0.000, 0.284, 0.162) ( -0.000, 0.237, 0.135) ( 0.00, 1.33, 0.44) +181: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 ( 0.018, -0.203, -0.165) ( 0.019, -0.184, -0.152) ( 0.00, 0.39, 0.22) +181: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) +181: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) +181: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) +181: torsion ( -0.003, -0.219, -0.125) ( -0.003, -0.219, -0.125) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.099, -0.056) ( -0.000, -0.081, -0.046) ( 0.00, 0.18, 0.06) +181: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) +181: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) +181: 6 ( 0.023, -0.205, -0.126) ( 0.027, -0.191, -0.117) ( 0.01, 0.28, 0.10) +181: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) +181: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) +181: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) +179: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) +179: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) +179: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) +179: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) +179: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) +179: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) +179: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) +179: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) +179: torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) +179: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) +179: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) +179: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) +179: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) +179: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) +179: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) +179: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) +179: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) +179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) +179: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) +179: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) +179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) +179: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) +179: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 180: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) 180: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) 180: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) @@ -46001,7 +46121,7 @@ 180: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) 180: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) 180: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) 180: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) 180: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) @@ -46009,7 +46129,7 @@ 180: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) 180: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) 180: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) 180: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) 180: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) @@ -46034,6 +46154,112 @@ 180: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) 180: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) 180: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) +181: torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00) +181: oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04) +181: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) +181: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) +181: 7 ( 0.008, -0.187, 0.604) ( 0.009, -0.184, 0.605) ( 0.00, 0.06, 0.03) +181: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) +181: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) +181: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) +181: torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12) +181: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) +181: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) +181: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) +181: torsion ( 0.044, -0.368, 0.213) ( 0.044, -0.368, 0.213) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 9 ( 0.179, -0.203, 0.341) ( 0.180, -0.202, 0.343) ( 0.02, 0.02, 0.08) +181: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) +181: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) +181: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 6 # gradients +181: ok 7 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) +179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) +179: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) +179: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) +179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) +179: angle ( 0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) +179: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) +179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) +179: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) +179: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) +179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) +179: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) +179: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) +179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) +179: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) +179: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) +179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) +179: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) +179: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) +179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) +179: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) +179: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) +179: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 10 # gradients +179: ok 11 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 180: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) 180: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) 180: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) @@ -46078,6 +46304,50 @@ 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) +181: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) +181: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) +181: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) +181: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) +181: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) +181: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) +181: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) +181: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) +181: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) +181: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) +181: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) +181: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) +181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) +181: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) +181: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) +181: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) +181: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) +181: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) +181: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) +181: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) +181: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) +181: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) +181: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) +181: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) +181: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) +181: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) +181: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) +181: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) 180: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) 180: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) 180: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) @@ -46097,7 +46367,7 @@ 180: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) 180: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) 180: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) @@ -46117,51 +46387,79 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- -179: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) -179: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) -179: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) +181: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) +181: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) +181: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) +181: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) +181: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) +181: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) +181: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) +181: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) +181: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) +181: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) +181: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) +181: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) +181: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) +181: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) +181: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) +181: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) +181: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) +181: ok 8 # gradients +181: ok 9 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +179: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) +179: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) +179: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) +179: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) +179: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) +179: vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) -179: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) -179: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) -179: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) -179: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) -179: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) -179: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) -179: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) -179: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) -179: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) -179: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) -179: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) -179: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) +179: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) +179: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) +179: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) +179: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) +179: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) -179: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) -179: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) -179: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) -179: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) +179: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) +179: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) +179: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) +179: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) -179: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) -179: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) -179: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) -179: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) -179: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) -179: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) -179: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) -179: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) -179: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) -179: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) +179: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) +179: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) +179: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) +179: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) +179: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) +179: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) +179: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) +179: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) +179: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) +179: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 180: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) 180: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) 180: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) @@ -46206,6 +46504,119 @@ 180: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) 180: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) 180: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) +181: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) +181: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) +181: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) +181: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) +181: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) +181: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) +181: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) +181: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) +181: torsion ( 0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) +181: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) +181: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) +181: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) +181: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) +181: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) +181: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) +181: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) +181: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) +181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) +181: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) +181: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) +181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) +181: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) +181: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) +179: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) +179: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) +179: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) +179: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) +179: angle ( 0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) +179: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) +179: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) +179: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) +179: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) +179: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) +179: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) +179: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) +179: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) +179: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) +179: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) +179: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) +179: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) +179: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) +179: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) +179: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) +179: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) +179: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) +179: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) +179: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) +179: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 12 # gradients +179: ok 13 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- 180: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) 180: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) 180: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) @@ -46251,6 +46662,119 @@ 180: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) 180: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) 180: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) +181: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) +181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) +181: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) +181: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) +181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) +181: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) +181: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) +181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) +181: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) +181: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) +181: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) +181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) +181: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) +181: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) +181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) +181: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) +181: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) +181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) +181: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) +181: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) +181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) +181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) +181: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) +181: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) +181: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 10 # gradients +181: ok 11 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +179: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) +179: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) +179: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) +179: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) +179: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) +179: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) +179: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) +179: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) +179: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) +179: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) +179: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) +179: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) +179: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) +179: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) +179: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) +179: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) +179: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) +179: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) +179: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) +179: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) +179: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) +179: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) +179: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) +179: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) +179: 4 ( 0.395, 0.197, 0.303) ( 0.400, 0.409, 0.172) ( 0.21, 4.17, 3.96) +179: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) +179: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) +179: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) +179: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) +179: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) +179: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) +179: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) +179: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) +179: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) +179: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) +179: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) +179: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) +179: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) +179: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) +179: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) +179: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) +179: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) +179: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) +179: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) 180: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) 180: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) 180: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) @@ -46296,8 +46820,52 @@ 180: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) 180: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) +181: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) +181: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) +181: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) +181: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) +181: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) +181: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) +181: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) +181: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) +181: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) +181: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) +181: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) +181: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) +181: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) +181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) +181: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) +181: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) +181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) +181: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) +181: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) 180: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) 180: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) 180: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) @@ -46313,7 +46881,7 @@ 180: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) 180: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) 180: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) @@ -46329,7 +46897,7 @@ 180: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: ok 8 # gradients 180: ok 9 # energy 180: ---------------------------------------------------------------------------------------- @@ -46339,51 +46907,96 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- -179: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) -179: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) -179: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) -179: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) -179: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) -179: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) -179: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) -179: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) -179: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) -179: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) -179: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) -179: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) -179: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) -179: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) -179: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) -179: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) -179: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) -179: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) -179: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) -179: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) -179: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) -179: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) -179: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) -179: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) -179: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) -179: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) -179: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) -179: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) -179: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) -179: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) -179: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) -179: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) -179: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) -179: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) -179: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) -179: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) -179: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) -179: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) -179: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) -179: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) -179: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) -179: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) -179: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) +179: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) +179: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) +179: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) +179: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) +179: 7 ( -0.284, -0.843, -2.698) ( -0.304, -1.685, -2.039) ( 0.58, 70.96, 24.42) +179: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) +179: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) +179: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) +179: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) +179: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) +179: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) +179: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) +179: 8 ( -2.332, 4.648, 9.846) ( -2.311, 5.541, 9.465) ( 0.92, 19.20, 3.87) +179: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) +179: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) +179: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) +179: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) +179: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) +179: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) +179: 9 ( 2.586, -3.839, -7.626) ( 2.603, -4.121, -7.463) ( 0.65, 7.34, 2.13) +179: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) +179: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) +179: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) +179: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) +179: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) +179: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) +179: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) +179: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) +179: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) +179: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) +179: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) +179: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) +179: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) +179: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) +179: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) +179: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) +179: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) +179: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) +179: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) +179: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) +179: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) +179: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) +179: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) +179: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) +181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) +181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) +181: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) +181: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) +181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) +181: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) +181: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) +181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) +181: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) +181: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) +181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) +181: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) +181: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) +181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) +181: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) +181: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) 180: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) 180: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) 180: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) @@ -46428,10 +47041,79 @@ 180: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) 180: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) 180: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) +181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) +181: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) +181: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) +181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) +181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) +181: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) +181: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) +181: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 12 # gradients +181: ok 13 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +179: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) +179: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) +179: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) +179: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) +179: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) +179: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) +179: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) +179: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) +179: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) +179: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) +179: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) +179: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) +179: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) +179: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) +179: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) +179: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) +179: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) +179: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) +179: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) +179: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) +179: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) +179: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) +179: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) +179: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) +179: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) +179: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) +179: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) +179: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) +179: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) +179: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) +179: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) +179: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) +179: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) +179: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) +179: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) +179: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) +179: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) +179: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) +179: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) +179: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) +179: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) +179: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) +179: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) +179: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) +179: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 180: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) 180: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) 180: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) @@ -46463,7 +47145,7 @@ 180: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) 180: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) 180: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) @@ -46473,6 +47155,94 @@ 180: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) 180: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) 180: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) +181: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) +181: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) +181: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) +181: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) +181: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) +181: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) +181: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) +181: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) +181: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) +181: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) +181: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) +181: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) +181: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) +181: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) +181: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) +181: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) +181: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) +181: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) +181: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) +181: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) +181: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) +181: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) +181: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) +181: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) +181: 4 ( 0.339, 2.335, -1.508) ( 0.354, 2.156, -1.322) ( 0.49, 7.67, 12.33) +181: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) +181: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) +181: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) +181: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) +181: oop ( -0.042, 1.022, -1.056) ( -0.035, 0.836, -0.873) ( 0.03, 18.16, 17.37) +181: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) +181: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) +181: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) +181: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) +181: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) +181: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) +181: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) +181: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) +181: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) +181: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) +181: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) +181: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) +181: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) +181: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) +179: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) +179: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) +179: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) +179: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) +179: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) +179: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) +179: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) +179: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) +179: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) +179: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) +179: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) +179: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) +179: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) +179: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) +179: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) +179: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) +179: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) +179: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) +179: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) +179: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) +179: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) +179: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) +179: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) +179: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) +179: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) +179: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) +179: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) +179: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) +179: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) +179: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) +179: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) +179: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) +179: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) +179: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) +179: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) +179: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) +179: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) +179: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) +179: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) +179: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 180: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) 180: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) 180: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) @@ -46487,7 +47257,7 @@ 180: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) 180: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) 180: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) @@ -46495,7 +47265,7 @@ 180: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) 180: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) 180: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) @@ -46511,15 +47281,105 @@ 180: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) 180: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) 180: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) 180: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) 180: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) +181: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) +181: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) +181: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) +181: 7 ( -0.910, -7.772, 3.404) ( -0.861, -7.502, 3.120) ( 4.50, 3.48, 8.32) +181: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) +181: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) +181: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) +181: torsion ( -2.513, -12.758, 5.361) ( -2.513, -12.757, 5.361) ( 0.00, 0.00, 0.01) +181: oop ( -0.329, -1.737, 1.929) ( -0.287, -1.471, 1.641) ( 1.39, 15.28, 14.93) +181: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) +181: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) +181: 8 ( -2.017, 6.847, 8.194) ( -2.033, 7.367, 8.078) ( 0.77, 7.59, 1.41) +181: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) +181: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) +181: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) +181: torsion ( -1.720, 6.773, -17.821) ( -1.720, 6.773, -17.821) ( 0.00, 0.01, 0.00) +181: oop ( 0.204, -2.932, 0.925) ( 0.181, -2.416, 0.801) ( 0.45, 17.59, 11.54) +181: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) +181: 9 ( 2.585, -3.819, -7.637) ( 2.601, -4.100, -7.475) ( 0.65, 7.38, 2.13) +181: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) +181: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) +181: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) +181: torsion ( -0.307, 6.030, -3.308) ( -0.307, 6.030, -3.308) ( 0.00, 0.00, 0.00) +181: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) +181: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) +181: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) +181: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) +181: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) +181: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) +181: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) +181: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) +181: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) +181: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) +181: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) +181: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) +181: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) +181: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) +181: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) +181: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) +181: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) +181: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) +181: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) +181: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) +179: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) +179: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) +179: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) +179: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) +179: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) +179: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) +179: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) +179: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) +179: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) +179: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) +179: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) +179: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) +179: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) +179: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) +179: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) +179: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) +179: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) +179: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) +179: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) +179: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) +179: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) +179: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) +179: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) +179: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) +179: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) +179: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) +179: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) +179: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) +179: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 180: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) 180: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) 180: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) @@ -46527,7 +47387,7 @@ 180: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) 180: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) 180: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) @@ -46562,6 +47422,96 @@ 180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) 180: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) +181: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) +181: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) +181: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) +181: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) +181: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) +181: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) +181: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) +181: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) +181: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) +181: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) +181: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) +181: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) +181: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) +181: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) +181: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) +181: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) +181: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) +181: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) +181: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) +181: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) +181: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) +181: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) +181: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) +181: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) +181: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) +181: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) +181: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) +181: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) +181: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) +181: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) +181: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) +181: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) +181: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) +181: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) +181: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) +181: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) +181: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) +181: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) +181: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) +181: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) +181: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) +181: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) +181: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) +181: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) +181: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) +179: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) +179: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) +179: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) +179: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) +179: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) +179: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) +179: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) +179: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) +179: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) +179: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) +179: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) +179: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) +179: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) +179: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) +179: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) +179: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) +179: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) +179: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) +179: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) +179: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) +179: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) +179: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) +179: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) +179: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) +179: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) +179: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) +179: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) +179: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) +179: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) +179: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) +179: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) +179: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) +179: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) +179: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) +179: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) +179: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) +179: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) +179: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) +179: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) +179: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) +179: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) +179: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) +179: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 180: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) 180: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) 180: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) @@ -46575,7 +47525,7 @@ 180: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) 180: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) 180: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) @@ -46591,7 +47541,7 @@ 180: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) 180: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) 180: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) @@ -46599,7 +47549,7 @@ 180: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) 180: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) 180: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) @@ -46617,6 +47567,94 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- +181: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) +181: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) +181: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) +181: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) +181: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) +181: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) +181: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) +181: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) +181: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) +181: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) +181: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) +181: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) +181: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) +181: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) +181: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) +181: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) +181: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) +181: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) +181: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) +181: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) +181: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) +181: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) +181: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) +181: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) +181: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) +181: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) +181: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) +181: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) +181: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) +181: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) +181: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) +181: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) +181: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) +181: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) +181: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) +181: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) +181: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) +181: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) +181: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) +181: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) +179: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) +179: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) +179: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) +179: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) +179: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) +179: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) +179: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) +179: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) +179: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) +179: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) +179: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) +179: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) +179: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) +179: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) +179: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) +179: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) +179: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) +179: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) +179: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) +179: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) +179: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) +179: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) +179: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) +179: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) +179: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) +179: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) +179: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) +179: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) +179: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) +179: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) +179: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) +179: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) +179: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) +179: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) +179: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) +179: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) +179: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) +179: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) +179: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) +179: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) +179: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) +179: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 180: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) 180: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) 180: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) @@ -46661,6 +47699,51 @@ 180: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) 180: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) 180: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) +181: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) +181: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) +181: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) +181: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) +181: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) +181: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) +181: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) +181: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) +181: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) +181: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) +181: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) +181: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) +181: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) +181: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) +181: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) +181: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) +181: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) +181: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) +181: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) +181: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) +181: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) +181: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) +181: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) +181: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) +181: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) +181: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) +181: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) +181: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) +181: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 180: torsion ( 0.960, 0.517, -5.145) ( 0.960, 0.517, -5.145) ( 0.00, 0.00, 0.00) 180: oop ( -1.271, -0.767, 3.004) ( -1.123, -0.679, 2.624) (11.64, 6.80, 12.66) 180: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) @@ -46706,50 +47789,6 @@ 180: 180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 180: ---------------------------------------------------------------------------------------- -179: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) -179: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) -179: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) -179: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) -179: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) -179: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) -179: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) -179: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) -179: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) -179: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) -179: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) -179: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) -179: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) -179: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) -179: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) -179: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) -179: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) -179: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) -179: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) -179: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) -179: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) -179: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) -179: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) -179: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) -179: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) -179: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) -179: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) -179: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) -179: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) -179: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) -179: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) -179: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) -179: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) -179: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) -179: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) -179: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) -179: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) -179: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) -179: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) -179: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) -179: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) -179: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) 179: 40 ( -0.101, 0.325, 0.544) ( -0.076, 0.526, 0.340) ( 0.26, 6.53, 11.09) 179: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) 179: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) @@ -46795,6 +47834,51 @@ 179: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) 179: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) 179: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) +181: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) +181: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) +181: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) +181: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) +181: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) +181: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) +181: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) +181: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) +181: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) +181: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) +181: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) +181: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) +181: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) +181: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) +181: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) +181: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) +181: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) +181: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) +181: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) +181: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) +181: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) +181: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) +181: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) +181: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) +181: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) +181: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) +181: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) +181: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) +181: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) +181: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) +181: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) +181: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) +181: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) +181: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) +181: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) +181: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) +181: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) +181: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) +181: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) +181: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) +181: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) +181: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) +181: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) 180: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) 180: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) 180: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) @@ -46855,7 +47939,7 @@ 179: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) 179: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) 179: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) @@ -46863,7 +47947,7 @@ 179: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) 179: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) 179: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) @@ -46871,7 +47955,7 @@ 179: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) 179: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) 179: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) @@ -46879,11 +47963,100 @@ 179: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) 179: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) 179: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) 179: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) +181: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) +181: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) +181: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) +181: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) +181: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) +181: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) +181: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) +181: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) +181: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) +181: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) +181: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) +181: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) +181: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) +181: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) +181: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) +181: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) +181: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) +181: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) +181: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) +181: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) +181: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) +181: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) +181: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) +181: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) +181: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) +181: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) +181: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) +181: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) +181: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) +181: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) +181: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) +181: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) +181: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) +181: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) +181: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) +181: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) +181: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) +181: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) +181: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) +181: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) +181: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) +181: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) +179: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) +179: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) +179: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) +179: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) +179: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) +179: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) +179: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) +179: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) +179: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) +179: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) +179: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) +179: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) +179: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) +179: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) +179: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) +179: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) +179: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) +179: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) +179: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) +179: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) +179: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) +179: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) +179: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 180: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 180: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) @@ -46929,6 +48102,95 @@ 180: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) 180: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) 180: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) +181: 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51) +181: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) +181: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) +181: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) +181: torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00) +181: oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81) +181: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) +181: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) +181: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) +181: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) +181: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) +181: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) +181: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) +181: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) +181: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) +181: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) +181: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) +181: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) +181: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) +181: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) +181: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) +181: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) +181: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) +181: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) +181: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) +181: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) +181: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) +181: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) +181: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) +181: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) +181: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) +181: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) +181: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) +181: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) +181: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) +181: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) +181: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) +181: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) +181: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) +181: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) +181: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) +181: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) +181: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) +181: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) +181: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) +179: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) +179: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) +179: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) +179: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) +179: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) +179: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) +179: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) +179: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) +179: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) +179: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) +179: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) +179: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) +179: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) +179: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) +179: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) +179: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) +179: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) +179: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) +179: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) +179: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) +179: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) 180: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) 180: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) 180: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) @@ -46974,237 +48236,70 @@ 180: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) 180: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) 180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) -179: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) -179: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) -179: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) -179: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) -179: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) -179: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) -179: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) -179: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) -179: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) -179: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) -179: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) -179: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) -179: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) -179: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) -179: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) -179: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) -179: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) -179: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) -179: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) -179: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) -179: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) -180: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) -180: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) -180: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) -180: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) -180: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) -180: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) -180: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) -180: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) -180: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) -180: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) -180: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) -180: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) -180: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) -180: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) -180: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) -180: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) -180: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) -180: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) -180: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) -180: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) -180: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) -180: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) -180: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) -180: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) -180: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) -180: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) -180: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) -180: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) -180: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) -180: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) -180: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) -180: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) -180: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) -180: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) -180: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) -180: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) -180: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) -180: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) -180: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) -180: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) -180: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) -180: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) -180: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) -180: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) -180: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) -180: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) -180: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) -180: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) -180: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) -180: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) -180: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) -180: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) -180: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) -180: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) -180: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) -180: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) -180: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) -180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) -180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -180: ok 14 # gradients -180: ok 15 # energy -180: ---------------------------------------------------------------------------------------- -180: -180: VALIDATE GRADIENTS : vuwxug.xyz -180: -180: -180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -180: ---------------------------------------------------------------------------------------- -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) -179: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) -179: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) -179: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) -179: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) -179: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) -179: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) -179: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) -179: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) -179: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) -179: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) -179: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) -179: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) -179: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) -179: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) -179: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) -179: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) -179: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) -179: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) -179: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) -179: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) -179: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) +181: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) +181: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) +181: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) +181: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) +181: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) +181: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) +181: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) +181: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) +181: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) +181: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) +181: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) +181: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) +181: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) +181: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) +181: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) +181: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) +181: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) +181: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) +181: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) +181: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) +181: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) +181: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) +181: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) +181: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) +181: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) +181: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) +181: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) +181: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) +181: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) 179: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) 179: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) 179: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) 179: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) 179: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) 179: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) 179: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) 179: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) 179: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) 179: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) 179: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) 179: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) @@ -47212,7 +48307,7 @@ 179: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) 179: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) 179: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) 179: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) 179: ok 14 # gradients @@ -47224,6 +48319,51 @@ 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- +181: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) +181: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) +181: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) +181: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) +181: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) +181: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) +181: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) +181: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) +181: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) +181: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) +181: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) +181: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) +181: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) +181: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) +181: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) +181: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) +181: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) +181: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) +181: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) +181: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) +181: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) +181: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) +181: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) 179: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) 179: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) 179: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) @@ -47247,1051 +48387,579 @@ 179: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) 179: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) 179: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) -179: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) -179: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) -179: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) -179: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) -179: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) -179: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) -179: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) -179: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) -179: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) -179: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) -179: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) -179: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) -179: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) -179: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) -179: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) -179: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) -179: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) -179: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) -179: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) -179: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) -179: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) -180: 1 ( 0.017, -0.032, -0.004) ( 0.360, 0.161, -0.046) ( 0.59, 0.62, 0.02) -180: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) -180: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) -180: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) -180: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) -180: oop ( -2.201, -1.235, 0.352) ( -1.859, -1.045, 0.309) (15.54, 15.42, 1.50) -180: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) -180: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) -180: 2 ( 0.013, -0.006, -0.016) ( 0.100, 0.046, 0.007) ( 0.12, 0.03, 0.04) -180: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) -180: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) -180: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) -180: torsion ( 5.151, 1.716, -0.095) ( 5.151, 1.716, -0.095) ( 0.01, 0.00, 0.00) -180: oop ( -0.825, -0.292, -0.005) ( -0.739, -0.246, 0.007) ( 7.08, 1.34, 0.01) -180: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) -180: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) -180: 3 ( -0.030, 0.042, -0.002) ( -1.051, -0.373, 0.176) ( 3.08, 1.73, 0.04) -180: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) -180: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) -180: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) -180: torsion (-13.562, -4.422, 0.317) (-13.562, -4.422, 0.317) ( 0.00, 0.00, 0.00) -180: oop ( 7.262, 2.827, -1.384) ( 6.240, 2.406, -1.213) (14.07, 14.88, 12.33) -180: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) -180: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) -180: 4 ( -0.008, 0.003, -0.019) ( 0.107, 0.035, -0.019) ( 0.09, 0.01, 0.00) -180: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) -180: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) -180: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) -180: torsion ( -1.574, -0.412, 0.108) ( -1.574, -0.412, 0.108) ( 0.01, 0.00, 0.00) -180: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) -180: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) -180: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) -180: 5 ( 0.003, -0.006, 0.005) ( 0.404, 0.128, -0.118) ( 0.12, 0.08, 0.06) -180: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) -180: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) -180: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) -180: torsion ( 4.454, 0.421, -0.829) ( 4.455, 0.421, -0.829) ( 0.00, 0.00, 0.00) -180: oop ( -3.071, -0.983, 0.957) ( -2.670, -0.852, 0.830) (13.05, 12.95, 12.12) -180: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) -180: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) -180: 6 ( -0.018, -0.005, -0.006) ( -0.100, -0.046, -0.007) ( 0.15, 0.02, 0.00) -180: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) -180: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) -180: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) -179: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) -179: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) -179: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) -179: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) -179: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) -179: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) -179: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) -179: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) -179: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) -179: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) -179: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) -179: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) -179: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) -179: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) -179: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) -179: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) -179: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) -179: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) -179: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) -179: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) -179: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) -179: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) -179: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) -179: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) -179: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) -179: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) -179: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) -179: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) -179: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) -179: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) -179: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) -179: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) -179: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) -179: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) -179: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) -179: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) -179: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) -179: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) -179: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) -179: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) -179: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) -179: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) -179: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) -179: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) -179: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) -180: torsion ( -5.151, -1.716, 0.095) ( -5.151, -1.716, 0.095) ( 0.01, 0.00, 0.00) -180: oop ( 0.822, 0.291, 0.005) ( 0.739, 0.246, -0.007) ( 6.84, 1.33, 0.01) -180: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) -180: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) -180: 7 ( 0.027, -0.054, -0.013) ( 1.051, 0.373, -0.176) ( 2.79, 2.29, 0.21) -180: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) -180: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) -180: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) -180: torsion ( 13.561, 4.422, -0.317) ( 13.562, 4.422, -0.317) ( 0.00, 0.00, 0.00) -180: oop ( -7.262, -2.827, 1.384) ( -6.240, -2.406, 1.213) (14.07, 14.88, 12.33) -180: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) -180: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) -180: 8 ( 0.007, -0.006, 0.002) ( -0.107, -0.035, 0.019) ( 0.08, 0.02, 0.00) -180: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) -180: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) -180: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) -180: torsion ( 1.574, 0.412, -0.108) ( 1.574, 0.412, -0.108) ( 0.01, 0.00, 0.00) -180: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) -180: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) -180: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) -180: 9 ( -0.019, 0.027, 0.003) ( -0.360, -0.161, 0.046) ( 0.63, 0.51, 0.01) -180: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) -180: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) -180: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) -180: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) -180: oop ( 2.201, 1.235, -0.352) ( 1.859, 1.045, -0.309) (15.54, 15.42, 1.50) -180: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) -180: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) -180: 10 ( -0.004, 0.002, -0.012) ( -0.404, -0.128, 0.118) ( 0.15, 0.03, 0.16) -180: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) -180: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) -180: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) -180: torsion ( -4.455, -0.421, 0.829) ( -4.455, -0.421, 0.829) ( 0.00, 0.00, 0.00) -180: oop ( 3.071, 0.983, -0.957) ( 2.670, 0.852, -0.830) (13.05, 12.95, 12.12) -180: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) -180: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) -180: ok 16 # gradients -178/229 Test #180: test_ffmmff94_2 .................. Passed 22.57 sec -test 181 - Start 181: test_ffmmff94_3 - -181: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "3" -181: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -181: Environment variables: -181: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -181: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -181: Test timeout computed to be: 1500 -181: # Testing MMFF94 Force Field... -17: /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr -181: ok 1 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -179: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) -179: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) -179: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) -179: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) -179: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) -179: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) -179: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) -179: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) -179: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) -179: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) -179: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) -179: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) -179: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) -179: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) -179: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) -179: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) -179: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) -179: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) -179: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) -179: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) -179: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) -179: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) -179: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) -179: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) -179: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) -179: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) -179: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) -179: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) -179: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) -179: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) -179: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) -179: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) -179: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) -179: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) -179: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) -179: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) -179: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) -179: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) -179: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) -179: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) -179: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) -179: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) -179: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) -179: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) -179: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) -181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) -181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) -181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) -181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) -181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) -181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) -181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) -181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) -181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) -181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) -181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) -181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) -179: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) -179: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) -179: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) -179: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) -179: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) -179: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) -179: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) -179: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) -179: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) -179: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) -179: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) -179: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) -179: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) -179: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) -179: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) -179: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) -179: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) -179: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) -179: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) -179: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) -179: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) -179: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) -179: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) -179: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) -181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) -181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) -181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) -181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) -181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) -181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) -181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) -181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) -181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) -181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) -181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) -181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) -181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) -181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) -181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) -181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) -181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) -181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) -181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) -181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) -181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) -181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) -181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) -181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) -181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) -181: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) -181: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) -181: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) -181: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) -181: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) -181: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) -181: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) -181: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) -181: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) -181: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) -181: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) -181: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) -181: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) -181: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) -181: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) -181: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) -181: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) -181: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) -181: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) -181: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) -181: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) -181: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) -181: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) -181: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) -181: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) -181: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) -181: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) -181: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) -181: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) -181: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) -181: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) -181: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) -181: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) -181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) -181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) -181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) -181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) -181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) -181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) -181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) -181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) -181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) -181: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) -181: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) -181: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) -181: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) -181: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) -181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) -181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) -181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) -181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) -181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) -181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) -181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) -181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) -181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) -181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) -181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) -181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) -181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) -181: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) -181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) -181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) -181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) -181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) -181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) -181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) -181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) -181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) -181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) -181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) -181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) -181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) -181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) -181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) -181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) -181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) -181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) -181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) -181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) -181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) -181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) -179: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) -179: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) -179: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) -179: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) -179: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) -179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: ok 16 # gradients -179: ok 17 # energy -179: ---------------------------------------------------------------------------------------- -179: -179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr -179: -179: -179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -179: ---------------------------------------------------------------------------------------- -181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) -181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) -181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) -181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) -181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) -181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) -181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) -181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) -181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) -181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) -181: ok 2 # gradients -181: ok 3 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -181: 1 ( 0.018, -0.341, -0.002) ( 0.027, -0.334, -0.000) ( 0.02, 0.23, 0.00) -181: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) -181: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) -181: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) -181: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) -181: electro ( -2.623, -1.889, -0.753) ( -2.623, -1.889, -0.753) ( 0.00, 0.00, 0.00) -181: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) -181: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) -181: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) -181: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) -181: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 ( 0.063, 0.140, 0.024) ( 0.065, 0.142, 0.025) ( 0.01, 0.04, 0.00) -181: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) -181: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) -181: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) -181: electro ( -1.101, 0.024, -0.290) ( -1.101, 0.024, -0.290) ( 0.00, 0.00, 0.00) -181: 4 ( -0.062, 0.129, -0.016) ( -0.061, 0.132, -0.016) ( 0.01, 0.04, 0.00) -181: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) -181: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) -181: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) -181: electro ( -0.793, 0.911, -0.180) ( -0.793, 0.911, -0.180) ( 0.00, 0.00, 0.00) -181: 5 ( 0.040, -0.110, 0.006) ( 0.041, -0.107, 0.006) ( 0.01, 0.03, 0.00) -181: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) -181: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) -181: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) -181: electro ( 1.889, 1.405, 0.544) ( 1.889, 1.405, 0.544) ( 0.00, 0.00, 0.00) -181: 6 ( 0.390, -0.270, 0.111) ( 0.397, -0.259, 0.113) ( 0.24, 0.29, 0.02) -181: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) -181: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) -181: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) -181: electro ( 3.577, 0.972, 0.975) ( 3.577, 0.972, 0.975) ( 0.00, 0.00, 0.00) -181: 7 ( -0.447, -0.202, -0.130) ( -0.443, -0.195, -0.129) ( 0.18, 0.16, 0.01) -181: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) -181: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) -181: electro ( -0.949, -1.423, -0.296) ( -0.949, -1.423, -0.296) ( 0.00, 0.00, 0.00) -181: ok 4 # gradients -181: ok 5 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -181: 1 ( -0.272, 0.975, -1.711) ( -0.266, 0.978, -1.706) ( 0.14, 0.26, 0.24) -181: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) -181: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) -181: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) -181: torsion ( -0.109, 0.451, -0.803) ( -0.109, 0.451, -0.803) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) -181: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) -181: electro ( -1.018, 0.358, -0.630) ( -1.018, 0.358, -0.630) ( 0.00, 0.00, 0.00) -181: 2 ( 0.141, -0.327, 0.169) ( 0.149, -0.299, 0.191) ( 0.11, 0.92, 0.37) -181: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) -181: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) -181: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) -181: torsion ( 0.021, -0.143, 0.129) ( 0.021, -0.143, 0.129) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.137, -0.079) ( -0.000, -0.113, -0.065) ( 0.00, 0.34, 0.11) -181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 ( -0.084, -0.016, 0.020) ( -0.082, -0.019, 0.022) ( 0.02, 0.00, 0.01) -181: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) -181: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) -181: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, -0.057, -0.033) ( 0.000, -0.056, -0.033) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) -181: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) -181: electro ( 3.400, -6.130, 10.644) ( 3.400, -6.130, 10.644) ( 0.00, 0.00, 0.00) -181: 4 ( -0.054, 0.575, 0.361) ( -0.045, 0.530, 0.340) ( 0.05, 2.57, 0.74) -181: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) -181: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) -181: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) -181: torsion ( 0.002, 0.488, 0.281) ( 0.002, 0.488, 0.281) ( 0.00, 0.02, 0.00) -181: oop ( -0.000, 0.284, 0.162) ( -0.000, 0.237, 0.135) ( 0.00, 1.33, 0.44) -181: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 ( 0.018, -0.203, -0.165) ( 0.019, -0.184, -0.152) ( 0.00, 0.39, 0.22) -181: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) -181: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) -181: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) -181: torsion ( -0.003, -0.219, -0.125) ( -0.003, -0.219, -0.125) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.099, -0.056) ( -0.000, -0.081, -0.046) ( 0.00, 0.18, 0.06) -181: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) -181: electro ( 0.996, 2.213, -3.840) ( 0.996, 2.213, -3.840) ( 0.00, 0.00, 0.00) -181: 6 ( 0.023, -0.205, -0.126) ( 0.027, -0.191, -0.117) ( 0.01, 0.28, 0.10) -181: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) -181: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) -181: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, -0.154, -0.090) ( 0.001, -0.153, -0.090) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, -0.093, -0.053) ( 0.001, -0.079, -0.045) ( 0.00, 0.13, 0.04) -181: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) -181: electro ( -3.378, 3.559, -6.174) ( -3.378, 3.559, -6.174) ( 0.00, 0.00, 0.00) -181: 7 ( 0.008, -0.187, 0.604) ( 0.009, -0.184, 0.605) ( 0.00, 0.06, 0.03) -181: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) -181: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) -181: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) -181: torsion ( 0.043, -0.004, 0.425) ( 0.043, -0.004, 0.425) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 8 ( 0.007, -0.431, 0.471) ( 0.008, -0.429, 0.474) ( 0.00, 0.05, 0.12) -181: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) -181: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) -181: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) -181: torsion ( 0.044, -0.368, 0.213) ( 0.044, -0.368, 0.213) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 9 ( 0.179, -0.203, 0.341) ( 0.180, -0.202, 0.343) ( 0.02, 0.02, 0.08) -181: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) -181: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) -181: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.005, 0.003) ( -0.000, 0.005, 0.003) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 6 # gradients -181: ok 7 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -181: 1 ( 0.431, 0.382, 0.004) ( 0.436, 0.388, 0.009) ( 0.22, 0.23, 0.00) -181: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) -181: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) -181: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) -181: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) -181: electro ( -2.279, 0.731, -1.001) ( -2.279, 0.731, -1.001) ( 0.00, 0.00, 0.00) -181: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) -181: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) -181: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) -181: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) -181: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) -181: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) -181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) -181: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) -181: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) -181: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) -181: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) -181: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) -181: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) -181: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) -181: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) -181: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) -181: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) -181: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) -181: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) -181: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) -181: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) -181: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) -181: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) -181: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) -181: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 7 ( -0.169, -0.110, -0.044) ( -0.176, -0.088, 0.004) ( 0.13, 0.25, 0.21) -181: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) -181: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) -181: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) -181: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) -181: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) -181: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) -181: electro ( 2.906, -0.466, 1.064) ( 2.906, -0.466, 1.064) ( 0.00, 0.00, 0.00) -181: 8 ( -0.035, -0.388, 0.541) ( -0.043, -0.371, 0.574) ( 0.03, 0.66, 1.76) -181: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) -181: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) -181: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) -181: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) -181: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) -181: electro ( -0.627, -0.265, -0.063) ( -0.627, -0.265, -0.063) ( 0.00, 0.00, 0.00) -181: ok 8 # gradients -181: ok 9 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -181: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) -181: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) -181: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) -181: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) -181: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) -181: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) -181: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) -181: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) -181: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) -181: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) -181: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) -181: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) -181: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) -181: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) -181: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) -181: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) -181: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) -181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -181: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) -181: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) -181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) -181: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) -181: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) -181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -181: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) -181: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) -181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -181: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) -181: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) -181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -181: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) -181: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) -181: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) -181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -181: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) -181: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) -181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -181: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) -181: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) -181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -181: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) -181: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) -181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -181: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) -181: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) -181: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 10 # gradients -181: ok 11 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -181: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) -181: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) -181: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) -181: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) -181: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) -181: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) -181: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) -181: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) -181: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) -181: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) -181: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) -181: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) -181: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) -181: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) -181: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -181: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) -181: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) -181: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) -181: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) -181: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) -181: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -181: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) -181: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) +179: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) +179: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) +179: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) +179: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) +179: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) +179: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) +179: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) +179: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) +179: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) +179: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) +179: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) +179: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) +179: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) +179: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) +179: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) +179: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) +179: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) +179: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) +179: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) +179: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) +179: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) +180: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) +180: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) +180: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) +180: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) +180: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) +180: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) +180: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) +180: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) +180: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) +180: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) +180: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) +180: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) +180: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) +180: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) +180: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) +180: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) +180: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) +180: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) +180: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) +180: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) +180: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) +180: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) +17: /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr +179: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) +179: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) +179: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) +179: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) +179: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) +179: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) +179: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) +179: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) +179: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) +179: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) +179: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) +179: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) +179: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) +179: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) +179: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) +179: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) +179: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) +179: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) +179: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) +179: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) +179: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) +179: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) +179: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) +179: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) +179: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) +179: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) +179: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) +179: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) +179: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) +179: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) +179: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) +179: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) +179: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) +179: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) +179: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) +179: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) +179: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) +179: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) +179: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) +179: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) +179: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) +179: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) +179: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) +179: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) +179: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) -181: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -181: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) -181: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +181: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) +181: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) +181: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) +181: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) +181: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) +181: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) -181: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -181: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) -181: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) +181: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) +181: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) +181: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) +181: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) +181: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) +181: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) +181: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) +181: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) -181: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -181: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) -181: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) +181: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) +181: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) +181: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) +181: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) +181: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +181: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) +181: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) +181: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) +181: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) +181: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) -181: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -181: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) -181: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +181: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) +181: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) +181: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) +180: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) +180: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) +180: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) +180: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) +180: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) +180: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) +180: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) +180: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) +180: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) +180: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) +180: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) +180: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) +180: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) +180: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) +180: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) +180: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) +180: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) +180: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) +180: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) +180: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) +180: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) +180: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) +180: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) +181: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) +181: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) -181: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -181: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) -181: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) +181: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) +181: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) +181: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) +181: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) +181: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) -181: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -181: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) -181: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) -181: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) +181: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) +181: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) +181: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) +181: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 12 # gradients -181: ok 13 # energy +181: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) +181: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) +181: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) +181: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) +181: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) +181: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) +181: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) +181: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) +181: ok 14 # gradients +181: ok 15 # energy 181: ---------------------------------------------------------------------------------------- 181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- +179: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) +179: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) +179: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) +179: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) +179: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) +179: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) +179: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) +179: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) +179: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) +179: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) +179: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) +179: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) +179: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) +179: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) +179: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) +179: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) +179: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) +179: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) +179: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) +179: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) +179: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) +179: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) +179: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) +179: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) +179: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) +179: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) +179: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) +179: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) +179: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) +179: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) +179: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) +179: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) +179: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) +179: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) +179: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) +179: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) +179: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) +179: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) +179: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) +179: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) +179: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) +179: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) +179: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) +179: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) +179: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) +180: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) +180: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) +180: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) +180: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) +180: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) +180: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) +180: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) +180: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) +180: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) +180: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) +180: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) +180: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) +180: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) +180: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) +180: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +180: ok 14 # gradients +180: ok 15 # energy +180: ---------------------------------------------------------------------------------------- +180: +180: VALIDATE GRADIENTS : vuwxug.xyz +180: +180: +180: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +180: ---------------------------------------------------------------------------------------- +181: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) +181: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) +181: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) +181: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) +181: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) +181: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) +181: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) +181: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) +181: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) +181: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) +181: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) +181: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) +181: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) +181: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) +181: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) +181: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) +181: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) +181: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) +181: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) +181: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) +181: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) +181: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) +181: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) +181: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) +181: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) +181: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) +181: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) +181: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) +181: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) +181: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) +181: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) +181: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) +181: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) +181: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) +181: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) +181: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) +181: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) +181: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) +181: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) +181: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) +181: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) +181: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) +181: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) +181: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) +179: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) +179: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) +179: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) +179: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) +179: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) +179: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) +179: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) +179: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) +179: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) +179: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) +179: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) +179: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) +179: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) +179: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) +179: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) +179: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) +179: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) +179: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) +179: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) +179: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) +179: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) +179: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) +179: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) +179: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) +179: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) +179: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) +179: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) +179: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) +179: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) +179: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: ok 16 # gradients +179: ok 17 # energy +179: ---------------------------------------------------------------------------------------- +179: +179: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr +179: +179: +179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +179: ---------------------------------------------------------------------------------------- +180: 1 ( 0.017, -0.032, -0.004) ( 0.360, 0.161, -0.046) ( 0.59, 0.62, 0.02) +180: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) +180: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) +180: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) +180: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) +180: oop ( -2.201, -1.235, 0.352) ( -1.859, -1.045, 0.309) (15.54, 15.42, 1.50) +180: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) +180: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) +180: 2 ( 0.013, -0.006, -0.016) ( 0.100, 0.046, 0.007) ( 0.12, 0.03, 0.04) +180: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) +180: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) +180: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) +180: torsion ( 5.151, 1.716, -0.095) ( 5.151, 1.716, -0.095) ( 0.01, 0.00, 0.00) +180: oop ( -0.825, -0.292, -0.005) ( -0.739, -0.246, 0.007) ( 7.08, 1.34, 0.01) +180: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) +180: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) +180: 3 ( -0.030, 0.042, -0.002) ( -1.051, -0.373, 0.176) ( 3.08, 1.73, 0.04) +180: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) +180: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) +180: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) +180: torsion (-13.562, -4.422, 0.317) (-13.562, -4.422, 0.317) ( 0.00, 0.00, 0.00) +180: oop ( 7.262, 2.827, -1.384) ( 6.240, 2.406, -1.213) (14.07, 14.88, 12.33) +180: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) +180: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) +180: 4 ( -0.008, 0.003, -0.019) ( 0.107, 0.035, -0.019) ( 0.09, 0.01, 0.00) +180: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) +180: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) +180: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) +180: torsion ( -1.574, -0.412, 0.108) ( -1.574, -0.412, 0.108) ( 0.01, 0.00, 0.00) +180: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) +180: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) +180: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) +180: 5 ( 0.003, -0.006, 0.005) ( 0.404, 0.128, -0.118) ( 0.12, 0.08, 0.06) +180: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) +180: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) +180: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) +180: torsion ( 4.454, 0.421, -0.829) ( 4.455, 0.421, -0.829) ( 0.00, 0.00, 0.00) +180: oop ( -3.071, -0.983, 0.957) ( -2.670, -0.852, 0.830) (13.05, 12.95, 12.12) +180: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) +180: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) +180: 6 ( -0.018, -0.005, -0.006) ( -0.100, -0.046, -0.007) ( 0.15, 0.02, 0.00) +180: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) +180: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) +180: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) +181: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) +181: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) +181: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) +181: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) +181: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) +181: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) +181: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) +181: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) +181: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) +181: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) +181: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) +181: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) +181: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) +181: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) +181: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) +181: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) +181: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) +181: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) +181: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) +181: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) +181: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) +181: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) +181: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) +181: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) +181: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) +181: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) +181: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) +181: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) +181: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) +181: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) +181: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) +181: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) +181: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) +181: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) +181: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) +181: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) +181: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) +181: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) +181: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) +181: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) +181: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) +181: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) +181: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) +181: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) +181: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) +180: torsion ( -5.151, -1.716, 0.095) ( -5.151, -1.716, 0.095) ( 0.01, 0.00, 0.00) +180: oop ( 0.822, 0.291, 0.005) ( 0.739, 0.246, -0.007) ( 6.84, 1.33, 0.01) +180: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) +180: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) +180: 7 ( 0.027, -0.054, -0.013) ( 1.051, 0.373, -0.176) ( 2.79, 2.29, 0.21) +180: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) +180: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) +180: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) +180: torsion ( 13.561, 4.422, -0.317) ( 13.562, 4.422, -0.317) ( 0.00, 0.00, 0.00) +180: oop ( -7.262, -2.827, 1.384) ( -6.240, -2.406, 1.213) (14.07, 14.88, 12.33) +180: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) +180: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) +180: 8 ( 0.007, -0.006, 0.002) ( -0.107, -0.035, 0.019) ( 0.08, 0.02, 0.00) +180: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) +180: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) +180: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) +180: torsion ( 1.574, 0.412, -0.108) ( 1.574, 0.412, -0.108) ( 0.01, 0.00, 0.00) +180: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) +180: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) +180: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) +180: 9 ( -0.019, 0.027, 0.003) ( -0.360, -0.161, 0.046) ( 0.63, 0.51, 0.01) +180: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) +180: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) +180: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) +180: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) +180: oop ( 2.201, 1.235, -0.352) ( 1.859, 1.045, -0.309) (15.54, 15.42, 1.50) +180: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) +180: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) +180: 10 ( -0.004, 0.002, -0.012) ( -0.404, -0.128, 0.118) ( 0.15, 0.03, 0.16) +180: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) +180: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) +180: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) +180: torsion ( -4.455, -0.421, 0.829) ( -4.455, -0.421, 0.829) ( 0.00, 0.00, 0.00) +180: oop ( 3.071, 0.983, -0.957) ( 2.670, 0.852, -0.830) (13.05, 12.95, 12.12) +180: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) +180: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) +180: ok 16 # gradients +178/229 Test #180: test_ffmmff94_2 .................. Passed 85.70 sec +test 182 + Start 182: test_ffmmff94_4 + +182: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "4" +182: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +182: Environment variables: +182: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +182: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +182: Test timeout computed to be: 1500 +182: # Testing MMFF94 Force Field... +182: ok 1 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : cudpas.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- 179: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) 179: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) 179: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) @@ -48336,50 +49004,95 @@ 179: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) 179: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) 179: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -181: 1 ( 0.188, -0.341, -0.447) ( 0.196, -0.337, -0.439) ( 0.15, 0.15, 0.35) -181: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) -181: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) -181: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) -181: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) -181: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) -181: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) -181: electro ( 0.497, -0.246, -0.360) ( 0.497, -0.246, -0.360) ( 0.00, 0.00, 0.00) -181: 2 ( 0.154, -0.533, 0.257) ( 0.159, -0.515, 0.227) ( 0.07, 0.95, 0.78) -181: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) -181: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) -181: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) -181: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) -181: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) -181: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) -181: electro ( -0.922, -0.376, -0.475) ( -0.922, -0.376, -0.475) ( 0.00, 0.00, 0.00) -181: 3 ( -0.038, -0.435, 0.232) ( -0.028, -0.444, 0.280) ( 0.04, 0.40, 1.12) -181: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) -181: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) -181: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) -181: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) -181: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) -181: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) -181: electro ( -0.148, -1.535, -1.819) ( -0.148, -1.535, -1.819) ( 0.00, 0.00, 0.00) -181: 4 ( 0.339, 2.335, -1.508) ( 0.354, 2.156, -1.322) ( 0.49, 7.67, 12.33) -181: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) -181: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) -181: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) -181: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) -181: oop ( -0.042, 1.022, -1.056) ( -0.035, 0.836, -0.873) ( 0.03, 18.16, 17.37) -181: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) -181: electro ( 2.337, 0.892, 1.269) ( 2.337, 0.892, 1.269) ( 0.00, 0.00, 0.00) -181: 5 ( 0.329, -0.092, -0.786) ( 0.325, -0.035, -0.926) ( 0.14, 0.53, 10.94) -181: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) -181: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) -181: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) -181: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) -181: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) -181: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) -181: electro ( 1.700, 0.460, -0.319) ( 1.700, 0.460, -0.319) ( 0.00, 0.00, 0.00) -181: 6 ( 0.290, 0.013, -0.920) ( 0.298, 0.013, -0.902) ( 0.24, 0.00, 1.63) -181: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) -181: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) -181: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) +181: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) +181: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) +181: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) +181: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) +181: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) +181: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) +181: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) +181: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) +181: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) +181: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) +181: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) +181: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) +181: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) +181: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) +181: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) +181: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) +181: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) +181: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) +181: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) +181: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) +181: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) +181: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) +181: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) +181: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) +181: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) +181: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) +181: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) +181: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) +181: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) +181: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) +181: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) +181: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) +181: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) +181: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) +181: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) +181: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) +181: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) +181: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) +181: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) +181: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) +181: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) +181: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) +181: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) +181: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) +182: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) +182: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) +182: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) +182: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) +182: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) +182: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) +182: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) +182: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) +182: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) +182: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) +182: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) +182: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) +182: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) +182: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) +182: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) +182: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) +182: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) +182: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) +182: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) +182: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) +182: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) +182: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) +182: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) +182: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) +182: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) +182: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) +182: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) +182: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) +182: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) +182: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) +182: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) +182: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) +182: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) +182: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) +182: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) +182: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) +182: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) +182: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) +182: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) +182: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) +182: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) +182: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) +182: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) +182: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) 179: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) 179: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) @@ -48425,140 +49138,118 @@ 179: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) -181: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) -181: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) -181: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) -181: electro ( -0.323, -0.125, -0.217) ( -0.323, -0.125, -0.217) ( 0.00, 0.00, 0.00) -181: 7 ( -0.910, -7.772, 3.404) ( -0.861, -7.502, 3.120) ( 4.50, 3.48, 8.32) -181: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) -181: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) -181: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) -181: torsion ( -2.513, -12.758, 5.361) ( -2.513, -12.757, 5.361) ( 0.00, 0.00, 0.01) -181: oop ( -0.329, -1.737, 1.929) ( -0.287, -1.471, 1.641) ( 1.39, 15.28, 14.93) -181: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) -181: electro ( -5.954, -0.978, 0.342) ( -5.954, -0.978, 0.342) ( 0.00, 0.00, 0.00) -181: 8 ( -2.017, 6.847, 8.194) ( -2.033, 7.367, 8.078) ( 0.77, 7.59, 1.41) -181: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) -181: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) -181: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) -181: torsion ( -1.720, 6.773, -17.821) ( -1.720, 6.773, -17.821) ( 0.00, 0.01, 0.00) -181: oop ( 0.204, -2.932, 0.925) ( 0.181, -2.416, 0.801) ( 0.45, 17.59, 11.54) -181: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.546, -3.502, 0.745) ( -0.546, -3.502, 0.745) ( 0.00, 0.00, 0.00) -181: 9 ( 2.585, -3.819, -7.637) ( 2.601, -4.100, -7.475) ( 0.65, 7.38, 2.13) -181: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) -181: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) -181: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) -181: torsion ( -0.307, 6.030, -3.308) ( -0.307, 6.030, -3.308) ( 0.00, 0.00, 0.00) -181: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) -181: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) -181: electro ( -4.739, -0.534, -4.368) ( -4.739, -0.534, -4.368) ( 0.00, 0.00, 0.00) -181: 10 ( 1.000, -0.547, -0.386) ( 0.966, -0.774, -0.726) ( 3.43, 12.41, 13.13) -181: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) -181: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) -181: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) -181: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) -181: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) -181: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) -181: electro ( -0.671, -0.472, -0.637) ( -0.671, -0.472, -0.637) ( 0.00, 0.00, 0.00) -181: 11 ( -0.171, -0.241, -0.542) ( -0.163, -0.080, 0.005) ( 0.12, 3.88, 29.65) -181: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) -181: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) -181: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) -181: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) -181: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) -181: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) -181: electro ( 4.282, -0.325, -2.941) ( 4.282, -0.325, -2.941) ( 0.00, 0.00, 0.00) -181: 12 ( 0.049, -0.113, -0.121) ( 0.055, -0.145, -0.246) ( 0.03, 0.36, 1.51) -181: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) -181: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) -181: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) -181: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) -181: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) -181: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) -181: electro ( 0.266, 0.147, 0.236) ( 0.266, 0.147, 0.236) ( 0.00, 0.00, 0.00) -181: 13 ( -1.916, 4.711, -0.986) ( -1.911, 4.727, -0.929) ( 0.21, 0.35, 5.65) -181: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) -181: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) -181: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) -181: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) -181: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) -181: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) -181: electro ( -1.309, -0.078, -1.642) ( -1.309, -0.078, -1.642) ( 0.00, 0.00, 0.00) -181: 14 ( 6.713, -5.411, 0.328) ( 6.722, -5.394, 0.357) ( 0.13, 0.31, 0.96) -181: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) -181: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) -181: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) -181: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) -181: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) -181: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) -181: electro ( 0.386, -0.392, -0.495) ( 0.386, -0.392, -0.495) ( 0.00, 0.00, 0.00) -181: 15 ( -5.129, 0.613, -0.625) ( -5.079, 0.616, -0.328) ( 0.97, 0.16, 18.57) -181: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) -181: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) -181: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) -181: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) -181: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) -181: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) -181: electro ( 0.002, -0.007, 0.283) ( 0.002, -0.007, 0.283) ( 0.00, 0.00, 0.00) -181: 16 ( -0.296, 0.185, 0.933) ( -0.303, 0.195, 0.800) ( 0.21, 0.19, 12.45) -181: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) -181: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) -181: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) -181: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) -181: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) -181: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) -181: electro ( -0.314, -0.010, -1.094) ( -0.314, -0.010, -1.094) ( 0.00, 0.00, 0.00) -181: 17 ( -0.587, 0.280, 1.052) ( -0.579, 0.286, 1.057) ( 0.46, 0.17, 0.47) -181: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) -181: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) -181: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) -181: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) -181: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) -181: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) -181: electro ( -0.257, -0.389, -0.500) ( -0.257, -0.389, -0.500) ( 0.00, 0.00, 0.00) -181: 18 ( -0.846, -0.010, 0.550) ( -0.842, 0.000, 0.524) ( 0.36, 0.01, 1.42) -181: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) -181: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) -181: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) -181: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) -181: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) -181: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) -181: electro ( -0.234, 0.627, -0.159) ( -0.234, 0.627, -0.159) ( 0.00, 0.00, 0.00) -181: 19 ( -0.802, -0.231, -0.241) ( -0.792, -0.227, -0.209) ( 0.79, 0.10, 0.77) -181: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) -181: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) -181: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) -181: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) -181: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) -181: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) -181: electro ( -0.587, -0.644, -0.207) ( -0.587, -0.644, -0.207) ( 0.00, 0.00, 0.00) -181: 20 ( -0.443, -0.226, -0.393) ( -0.448, -0.219, -0.464) ( 0.20, 0.16, 2.79) -181: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) -181: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) -181: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) -181: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) -181: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) -181: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) -181: electro ( -0.635, -0.582, -0.260) ( -0.635, -0.582, -0.260) ( 0.00, 0.00, 0.00) -181: 21 ( 0.070, 0.058, 0.371) ( 0.080, -0.012, 0.135) ( 0.07, 0.40, 8.76) -181: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) -181: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) -181: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) -181: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) -181: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) -181: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) -181: electro ( -0.681, 0.147, 0.808) ( -0.681, 0.147, 0.808) ( 0.00, 0.00, 0.00) -181: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) -181: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) -181: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) -181: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) -181: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) +181: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) +181: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) +181: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) +181: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) +181: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) +181: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) +181: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) +181: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) +181: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) +181: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) +181: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) +181: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) +181: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) +181: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) +181: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) +181: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) +181: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) +181: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) +181: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) +181: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) +181: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) +181: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) +181: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) +181: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) -181: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) +181: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) +181: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) +181: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) +181: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) +181: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) +181: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) +181: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 16 # gradients +181: ok 17 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +182: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) +182: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) +182: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) +182: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) +182: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) +182: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) +182: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) +182: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) +182: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) +182: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) +182: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) +182: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) +182: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) +182: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) +182: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) +182: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) +182: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) +182: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) +182: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) +182: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) +182: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) +182: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) +182: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) +182: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) +182: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) +182: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) +182: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) +182: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) +182: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) +182: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) +182: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) +182: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) +182: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) +182: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) +182: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) +182: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) +182: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) +182: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) +182: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) +182: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) +182: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) +182: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) +182: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) 179: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) 179: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) 179: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) @@ -48604,51 +49295,106 @@ 179: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 179: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) 179: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -181: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) -181: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) -181: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( 0.006, -0.005, 0.058) ( 0.012, 0.000, 0.060) ( 0.00, 0.00, 0.02) -181: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) -181: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) -181: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) -181: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) -181: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) -181: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) -181: electro ( 3.966, 0.797, 1.529) ( 3.966, 0.797, 1.529) ( 0.00, 0.00, 0.00) -181: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) -181: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) -181: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) -181: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) -181: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 ( -0.228, 0.018, 0.143) ( -0.223, 0.024, 0.149) ( 0.11, 0.01, 0.08) -181: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) -181: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) -181: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) -181: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) -181: electro ( 3.125, -0.209, 0.725) ( 3.125, -0.209, 0.725) ( 0.00, 0.00, 0.00) -181: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) -181: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) -181: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) -181: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) -181: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 28 ( -0.164, 0.308, 0.056) ( -0.159, 0.314, 0.060) ( 0.08, 0.19, 0.03) -181: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) -181: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) -181: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) -181: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) +181: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +181: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +181: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +181: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +181: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +181: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) +181: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) +181: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) +181: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) +181: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) +181: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) +181: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +181: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +181: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +181: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +181: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +181: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) +181: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) +181: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) +181: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) +181: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) +181: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) +181: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) +181: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) +181: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) +181: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) +182: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) +182: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) +182: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) +182: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) +182: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) +182: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) +182: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) +182: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) +182: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) +182: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) +182: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) +182: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) +182: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) +182: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) +182: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) +182: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) +182: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) +182: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) +182: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) +182: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) +182: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) +182: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) +182: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) +182: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) +182: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) +182: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) +182: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) +182: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) +182: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) +182: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) +182: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) +182: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) +182: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) +182: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) +182: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) +182: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) +182: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) +182: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) +182: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) +182: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) +182: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) +182: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) +182: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) +182: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) +182: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) +182: ok 2 # gradients +182: ok 3 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : fadvub.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- 179: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) @@ -48693,6 +49439,95 @@ 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) 179: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) +181: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) +181: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) +181: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +181: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +181: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +181: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +181: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +181: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +181: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +181: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +181: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +181: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +181: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) +181: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) +181: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) +181: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) +181: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) +181: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +181: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) +181: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) +181: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) +181: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) +181: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) +181: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) +181: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) +181: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) +181: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) +182: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) +182: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) +182: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) +182: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) +182: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) +182: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) +182: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) +182: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) +182: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) +182: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) +182: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) +182: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) +182: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) +182: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) +182: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) +182: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) +182: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) +182: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) +182: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) +182: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) +182: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) +182: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) +182: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) +182: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) +182: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01) +182: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23) +182: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05) +182: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06) +182: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00) +182: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00) +182: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02) +182: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) +182: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) +182: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) 179: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) 179: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) 179: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) @@ -48738,51 +49573,96 @@ 179: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) 179: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) 179: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) -181: electro ( 10.015, 1.730, -2.393) ( 10.015, 1.730, -2.393) ( 0.00, 0.00, 0.00) -181: 29 ( -0.089, 0.132, -0.028) ( -0.179, 0.268, 0.043) ( 0.80, 1.80, 0.20) -181: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) -181: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) -181: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) -181: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) -181: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) -181: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) -181: electro ( 0.191, 0.672, 1.426) ( 0.191, 0.672, 1.426) ( 0.00, 0.00, 0.00) -181: 30 ( -1.041, 1.402, 0.516) ( -0.321, 0.483, 0.053) (69.21, 65.53, 23.86) -181: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) -181: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) -181: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) -181: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) -181: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) -181: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) -181: electro ( -2.744, -1.090, -4.069) ( -2.744, -1.090, -4.069) ( 0.00, 0.00, 0.00) -181: 31 ( 0.881, -1.368, -1.069) ( 0.567, -0.962, -0.854) (27.76, 29.71, 20.14) -181: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) -181: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) -181: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) -181: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) -181: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) -181: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) -181: electro ( -2.050, -0.510, 1.609) ( -2.050, -0.510, 1.609) ( 0.00, 0.00, 0.00) -181: 32 ( -0.790, 1.265, 0.167) ( -1.091, 1.654, 0.369) (23.83, 30.79, 3.37) -181: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) -181: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) -181: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) -181: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) -181: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) -181: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) -181: electro ( -8.183, 0.713, 6.132) ( -8.183, 0.713, 6.132) ( 0.00, 0.00, 0.00) -181: 33 ( -0.924, 0.360, -0.139) ( -0.923, 0.367, -0.135) ( 0.06, 0.24, 0.05) -181: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) -181: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) -181: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) -181: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) -181: electro (-11.239, 1.825, -2.594) (-11.239, 1.825, -2.594) ( 0.00, 0.00, 0.00) -181: 34 ( 0.039, 0.551, 0.057) ( 0.045, 0.552, 0.061) ( 0.02, 0.04, 0.02) -181: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) -181: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) -181: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) +181: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) +181: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) +181: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) +181: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) +181: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) +181: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) +181: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) +181: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) +181: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) +181: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) +181: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) +181: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) +181: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) +181: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) +181: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) +181: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) +181: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) +181: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) +181: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) +181: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) +181: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) +181: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) +181: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) +181: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) +181: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) +181: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) +181: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) +181: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) +182: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) +182: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) +182: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) +182: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) +182: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) +182: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) +182: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) +182: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) +182: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) +182: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) +182: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) +182: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) +182: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) +182: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) +182: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) +182: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) +182: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) +182: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) +182: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) +182: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) +182: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) +182: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) +182: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) +182: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) +182: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) +182: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) +182: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) +182: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) +182: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) +182: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) +182: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) +182: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) +182: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) +182: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) +182: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) +182: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) +182: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) +182: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) +182: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) 179: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) @@ -48828,6 +49708,95 @@ 179: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) 179: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) 179: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) +181: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) +181: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) +181: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) +181: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) +181: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +181: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) +181: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) +181: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) +181: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) +181: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) +181: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) +181: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) +181: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) +181: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) +181: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) +181: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) +181: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) +181: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) +181: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) +181: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) +181: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) +181: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) +181: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) +181: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) +182: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) +182: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) +182: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) +182: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) +182: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) +182: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) +182: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) +182: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) +182: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) +182: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) +182: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) +182: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) +182: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) +182: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) +182: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) +182: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) +182: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) +182: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) +182: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) +182: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) +182: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) +182: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) +182: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) +182: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) +182: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) +182: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) 179: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) @@ -48872,6 +49841,110 @@ 179: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) 179: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) +181: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) +181: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) +181: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) +181: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) +181: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) +181: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) +181: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) +181: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) +181: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) +181: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) +181: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) +181: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) +181: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) +181: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) +181: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) +181: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) +181: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) +181: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) +181: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) +181: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) +181: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) +181: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) +181: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) +181: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) +181: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) +181: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) +182: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) +182: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) +182: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) +182: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) +182: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) +182: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) +182: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) +182: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) +182: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) +182: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) +182: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) +182: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) +182: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) +182: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) +182: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) +182: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) +182: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) +182: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) +182: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) +182: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) +182: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) +182: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) +182: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) +182: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) +182: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) +182: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) +182: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) +182: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) +182: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) +182: ok 4 # gradients +182: ok 5 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : fiybiy.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- 179: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) 179: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) 179: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) @@ -48917,95 +49990,95 @@ 179: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) 179: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) -181: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) -181: electro (-13.976, -4.035, 5.969) (-13.976, -4.035, 5.969) ( 0.00, 0.00, 0.00) -181: 35 ( 0.215, -0.454, -0.523) ( 0.219, -0.455, -0.518) ( 0.09, 0.03, 0.24) -181: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) -181: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) -181: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) -181: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) -181: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) -181: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) -181: electro ( -0.529, 0.151, 0.248) ( -0.529, 0.151, 0.248) ( 0.00, 0.00, 0.00) -181: 36 ( 0.007, -0.633, 0.684) ( 0.009, -0.633, 0.694) ( 0.00, 0.02, 0.66) -181: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) -181: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) -181: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) -181: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) -181: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) -181: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) -181: electro ( 0.342, 0.528, 0.467) ( 0.342, 0.528, 0.467) ( 0.00, 0.00, 0.00) -181: 37 ( 0.096, -0.359, 0.906) ( 0.097, -0.351, 0.890) ( 0.00, 0.30, 1.47) -181: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) -181: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) -181: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) -181: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) -181: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) -181: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) -181: electro ( 2.074, -1.079, 1.460) ( 2.074, -1.079, 1.460) ( 0.00, 0.00, 0.00) -181: 38 ( 0.416, 0.331, -1.341) ( 0.421, 0.315, -1.283) ( 0.22, 0.54, 4.33) -181: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) -181: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) -181: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) -181: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) -181: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) -181: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) -181: electro ( -0.374, 0.569, 0.403) ( -0.374, 0.569, 0.403) ( 0.00, 0.00, 0.00) -181: 39 ( 0.380, 0.037, -1.541) ( 0.383, 0.036, -1.529) ( 0.11, 0.00, 0.79) -181: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) -181: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) -181: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) -181: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) -181: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) -181: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) -181: electro ( -0.264, -0.330, 0.035) ( -0.264, -0.330, 0.035) ( 0.00, 0.00, 0.00) -181: 40 ( 0.267, 2.896, -2.083) ( 0.251, 2.749, -1.926) ( 0.44, 5.06, 7.51) -181: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) -181: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) -181: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) -181: torsion ( 1.960, -0.598, 1.997) ( 1.960, -0.598, 1.997) ( 0.00, 0.01, 0.00) -181: oop ( 0.155, 1.094, -1.118) ( 0.137, 0.945, -0.964) ( 0.28, 13.62, 13.81) -181: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) -181: electro ( 4.281, 5.730, 5.098) ( 4.281, 5.730, 5.098) ( 0.00, 0.00, 0.00) -181: 41 ( 0.150, -0.326, -1.122) ( 0.156, -0.330, -1.156) ( 0.09, 0.11, 3.09) -181: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) -181: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) -181: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) -181: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) -181: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) -181: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) -181: electro ( -0.219, 0.276, 0.899) ( -0.219, 0.276, 0.899) ( 0.00, 0.00, 0.00) -181: 42 ( -0.022, 0.418, 1.179) ( -0.018, 0.419, 1.187) ( 0.01, 0.04, 0.61) -181: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) -181: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) -181: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) -181: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) -181: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) -181: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) -181: electro ( 0.772, 0.610, 1.902) ( 0.772, 0.610, 1.902) ( 0.00, 0.00, 0.00) -181: 43 ( -0.711, 0.449, 1.668) ( -0.708, 0.450, 1.671) ( 0.25, 0.04, 0.19) -181: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) -181: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) -181: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) -181: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) -181: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) -181: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) -181: electro ( -0.286, -0.265, 0.445) ( -0.286, -0.265, 0.445) ( 0.00, 0.00, 0.00) -181: 44 ( -1.146, 0.069, 0.778) ( -1.144, 0.072, 0.786) ( 0.13, 0.02, 0.61) -181: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) -181: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) -181: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) -181: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) -181: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) -181: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) -181: electro ( 0.156, -0.607, 0.072) ( 0.156, -0.607, 0.072) ( 0.00, 0.00, 0.00) -181: 45 ( -0.998, -0.419, -0.572) ( -0.996, -0.416, -0.587) ( 0.13, 0.13, 0.80) -181: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) -181: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) -181: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) -181: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) +181: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) +181: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) +181: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) +181: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) +181: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) +181: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) +181: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) +181: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) +181: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) +181: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) +181: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) +181: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) +181: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) +181: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) +181: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) +181: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) +181: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) +181: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) +181: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) +181: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) +181: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) +181: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) +181: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) +182: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) +182: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) +182: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) +182: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) +182: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) +182: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) +182: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) +182: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) +182: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) +182: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) +182: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) +182: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) +182: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) +182: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) +182: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) +182: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) +182: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) +182: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) +182: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) +182: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) +182: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) +182: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) +182: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) +182: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) +182: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) +182: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) +182: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) +182: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) +182: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) +182: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) +182: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) +182: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) +182: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) +182: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) +182: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) +182: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) +182: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) +182: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) +182: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) +182: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) +182: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) +182: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) 179: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) 179: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -49051,51 +50124,95 @@ 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) 179: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) -181: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) -181: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) -181: electro ( 0.755, -0.106, 0.094) ( 0.755, -0.106, 0.094) ( 0.00, 0.00, 0.00) -181: 46 ( -0.462, -0.436, -1.022) ( -0.460, -0.433, -1.035) ( 0.08, 0.10, 1.34) -181: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) -181: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) -181: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) -181: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) -181: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) -181: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) -181: electro ( -0.829, 1.345, 0.268) ( -0.829, 1.345, 0.268) ( 0.00, 0.00, 0.00) -181: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) -181: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) -181: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) -181: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) -181: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) +181: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) +181: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) -181: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) -181: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) -181: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) -181: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) -181: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) -181: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) -181: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) -181: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) +181: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) +181: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) +181: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) +181: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) +181: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) -181: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) -181: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) -181: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) -181: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) +181: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) +181: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) +181: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) +181: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) +181: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) -181: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) +181: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) +181: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) +181: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) +181: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) +181: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) +181: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) +181: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) +181: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) +181: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) +181: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) +181: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) +181: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) +181: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) +181: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) +181: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) +182: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) +182: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) +182: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) +182: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) +182: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) +182: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) +182: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) +182: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) +182: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) +182: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) +182: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) +182: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) +182: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) +182: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) +182: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) +182: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) +182: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) +182: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) +182: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) +182: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) +182: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) +182: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) +182: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) +182: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) +182: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) +182: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) +182: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) +182: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) +182: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) +182: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) +182: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) +182: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) +182: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) +182: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) +182: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) +182: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) +182: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) +182: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) +182: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) +182: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) +182: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) +182: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) +182: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) +182: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) 179: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) 179: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) 179: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) @@ -49141,51 +50258,96 @@ 179: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) 179: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) 179: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) -181: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) -181: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) -181: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) +182: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) +182: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) +182: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) +182: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00) +182: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) +182: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00) +182: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00) +182: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02) +182: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) +182: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) +182: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) +182: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) +182: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) +182: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) +182: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21) +182: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) +182: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) +182: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) +182: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) +182: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) +182: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) +182: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) +182: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) +182: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) +182: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) +182: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) +182: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00) +182: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00) +182: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00) +182: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00) +182: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00) +182: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00) +182: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) +182: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) +182: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) +182: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) +182: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) +181: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) +181: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) +181: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) +181: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) -181: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) -181: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) -181: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) -181: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) +181: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) +181: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) +181: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) +181: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) +181: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) +181: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +181: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) -181: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) -181: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) -181: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) -181: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) -181: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) -181: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) -181: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) -181: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) +181: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) +181: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) +181: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) +181: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) +181: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) +181: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) -181: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) -181: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) -181: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) -181: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) +181: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) +181: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) +181: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) +181: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) +181: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) +181: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +181: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) -181: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) -181: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) -181: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) -181: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) +181: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) +181: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) +181: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) +181: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) +181: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) +181: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) +181: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) +181: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) 179: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) @@ -49228,6 +50390,134 @@ 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- +182: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) +182: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) +182: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) +182: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) +182: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) +182: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) +182: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) +182: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) +182: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00) +182: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00) +182: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00) +182: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) +182: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) +182: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) +182: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00) +182: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) +182: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00) +182: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00) +182: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00) +182: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) +182: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02) +182: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00) +182: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00) +182: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00) +182: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00) +182: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00) +182: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01) +182: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) +182: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) +182: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) +182: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) +182: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) +182: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) +182: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) +182: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) +182: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) +182: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) +181: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) +181: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) +181: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) +181: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) +181: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) +181: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) +181: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) +181: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) +181: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) +181: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) +181: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) +181: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) +181: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) +181: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) +181: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) +181: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) +181: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) +181: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) +181: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) +181: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) +181: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) +181: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) +181: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) +181: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) +181: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) +181: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) +181: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) +181: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) +181: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) +182: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) +182: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) +182: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) +182: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) +182: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) +182: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) +182: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) +182: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) +182: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) +182: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) +182: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) +182: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) +182: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) +182: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) +182: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) +182: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) +182: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) +182: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: ok 6 # gradients +182: ok 7 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : fizgok.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- 179: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) 179: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) 179: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) @@ -49272,6 +50562,95 @@ 179: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) 179: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) 179: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) +182: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) +182: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) +182: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) +182: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) +182: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) +182: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) +182: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) +182: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) +182: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) +182: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) +182: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) +182: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) +182: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) +182: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) +182: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) +182: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) +182: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) +182: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) +182: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) +182: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) +182: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) +182: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) +182: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) +182: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) +182: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) +182: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) +182: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) +182: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) +182: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) +182: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) +182: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) +182: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) +182: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) +182: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) +182: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) +182: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) +182: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) +182: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) +182: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) +182: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) +182: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) +182: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) +182: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) +181: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) +181: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) +181: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) +181: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) +181: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) +181: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) +181: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) +181: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) +181: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) +181: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) +181: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) +181: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) +181: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) +181: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) +181: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) +181: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) +181: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) +181: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) +181: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) +181: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) +181: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) +181: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) +181: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) +181: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) +181: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) +181: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) +181: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) +181: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) +181: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) 179: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) 179: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) 179: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) @@ -49317,6 +50696,93 @@ 179: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) 179: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) 179: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) +181: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) +181: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) +181: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) +181: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) +181: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) +181: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) +181: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) +181: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) +181: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) +181: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) +181: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) +181: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) +181: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) +181: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) +181: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) +181: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) +181: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) +181: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) +181: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) +181: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 18 # gradients +181: ok 19 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +182: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) +182: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) +182: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) +182: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) +182: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) +182: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) +182: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) +182: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) +182: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) +182: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) +182: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) +182: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) +182: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) +182: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) +182: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) +182: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) +182: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) +182: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) +182: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) +182: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) +182: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) +182: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) +182: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) +182: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) +182: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) +182: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) +182: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) +182: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) +182: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) +182: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) +182: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) +182: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) +182: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) +182: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) +182: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) +182: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) +182: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) +182: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) +182: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) +182: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) +182: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) +182: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) +182: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) +182: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) +182: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) 179: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) 179: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) 179: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) @@ -49362,266 +50828,95 @@ 179: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) 179: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) -181: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) -181: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) -181: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) -181: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) -181: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) -181: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) -181: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) -181: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) -181: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) -181: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) -181: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) -181: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) -181: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) -181: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) -181: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) -181: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) -181: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) -181: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) -181: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) -181: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) -181: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) -181: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) -181: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) -181: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) -181: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) -181: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) -181: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 64 ( 5.704, -0.249, 0.138) ( 5.704, -0.244, 0.139) ( 0.00, 0.13, 0.01) -181: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) -181: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) -181: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) -181: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) -181: electro ( 5.069, -0.500, 1.387) ( 5.069, -0.500, 1.387) ( 0.00, 0.00, 0.00) -181: 65 ( -0.114, 0.570, -0.149) ( -0.109, 0.571, -0.148) ( 0.06, 0.02, 0.01) -181: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) -181: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) -181: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) -181: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) -181: electro ( 17.799, 1.709, -9.304) ( 17.799, 1.709, -9.304) ( 0.00, 0.00, 0.00) -181: ok 14 # gradients -181: ok 15 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -181: 1 ( -1.689, 29.086, 12.210) ( -1.711, 29.002, 12.363) ( 1.27, 0.29, 1.25) -181: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) -181: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) -181: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) -181: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) -181: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) -181: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) -181: electro ( 0.071, 0.878, 0.403) ( 0.071, 0.878, 0.403) ( 0.00, 0.00, 0.00) -181: 2 (-43.130, -3.367, -5.439) (-43.097, -3.287, -5.559) ( 0.08, 2.36, 2.20) -181: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) -181: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) -181: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) -181: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) -181: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) -181: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) -181: electro ( 0.292, -0.546, -0.454) ( 0.292, -0.546, -0.454) ( 0.00, 0.00, 0.00) -181: 3 ( 26.796, 24.803, 13.755) ( 26.767, 24.702, 13.933) ( 0.11, 0.40, 1.30) -181: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) -181: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) -181: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) -181: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) -181: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) -181: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) -181: electro ( 0.358, -0.916, -1.176) ( 0.358, -0.916, -1.176) ( 0.00, 0.00, 0.00) -181: 4 ( 30.208, 3.073, 6.213) ( 30.219, 3.104, 6.463) ( 0.04, 1.02, 4.03) -181: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) -181: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) -181: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) -181: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) -181: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) -181: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) -181: electro ( -0.191, 0.327, -0.117) ( -0.191, 0.327, -0.117) ( 0.00, 0.00, 0.00) -181: 5 ( -7.948, -76.115, -41.479) ( -7.959, -76.157, -41.393) ( 0.13, 0.05, 0.21) -181: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) -181: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) -181: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) -181: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) -181: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) -181: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) -181: electro ( 0.014, -0.198, -0.115) ( 0.014, -0.198, -0.115) ( 0.00, 0.00, 0.00) -181: 6 (-30.115, -5.188, 10.096) (-30.111, -5.194, 9.573) ( 0.01, 0.12, 5.18) -181: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) -181: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) -181: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) -181: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) -181: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) -181: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) -181: electro ( 0.213, -0.266, -0.210) ( 0.213, -0.266, -0.210) ( 0.00, 0.00, 0.00) -181: 7 ( 12.679, 86.994, -19.032) ( 12.700, 86.952, -19.301) ( 0.17, 0.05, 1.42) -181: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) -181: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) -181: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) -181: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) -181: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) -181: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) -181: electro ( -0.002, 0.227, -0.017) ( -0.002, 0.227, -0.017) ( 0.00, 0.00, 0.00) -181: 8 ( -0.374, -32.479, 6.496) ( -0.364, -32.472, 6.450) ( 0.39, 0.02, 0.71) -181: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) -181: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) -181: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) -181: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) -181: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) -181: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) -181: electro ( -0.111, -0.968, -0.025) ( -0.111, -0.968, -0.025) ( 0.00, 0.00, 0.00) -181: 9 ( 44.803, 3.914, 2.819) ( 44.806, 3.913, 2.731) ( 0.01, 0.03, 3.12) -181: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) -181: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) -181: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) -181: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) -181: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) -181: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) -181: electro ( -0.238, 0.703, -0.227) ( -0.238, 0.703, -0.227) ( 0.00, 0.00, 0.00) -181: 10 (-30.928, -25.769, -2.929) (-30.914, -25.703, -2.397) ( 0.04, 0.25, 18.16) -181: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) -181: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) -181: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) -181: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) -181: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) -181: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) -181: electro ( -0.206, 1.335, -0.734) ( -0.206, 1.335, -0.734) ( 0.00, 0.00, 0.00) -181: 11 (-26.673, -22.301, 4.179) (-26.670, -22.313, 4.011) ( 0.01, 0.05, 4.01) -181: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) -181: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) -181: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) -181: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) -181: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) -181: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) -181: electro ( -0.008, -0.365, 0.812) ( -0.008, -0.365, 0.812) ( 0.00, 0.00, 0.00) -181: 12 ( -2.353, 3.616, -2.204) ( -2.349, 3.623, -2.134) ( 0.16, 0.19, 3.21) -181: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) -181: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) -181: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) -181: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) -181: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) -181: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) -181: electro ( 0.688, -0.147, 0.070) ( 0.688, -0.147, 0.070) ( 0.00, 0.00, 0.00) -181: 13 ( -2.636, -4.315, -0.527) ( -2.633, -4.310, -0.502) ( 0.12, 0.11, 1.28) -181: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) -181: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) -181: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) -181: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) -181: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) -181: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) -181: electro ( 0.537, -0.904, 0.158) ( 0.537, -0.904, 0.158) ( 0.00, 0.00, 0.00) -181: 14 ( 26.387, 19.947, 15.099) ( 26.412, 20.010, 15.009) ( 0.09, 0.32, 0.60) -181: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) -181: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) -181: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) -181: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) -181: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) -181: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) -181: electro ( -0.120, -0.020, 0.867) ( -0.120, -0.020, 0.867) ( 0.00, 0.00, 0.00) -181: 15 ( 2.734, -4.218, -1.241) ( 2.755, -4.158, -1.336) ( 0.79, 1.41, 7.69) -181: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) -181: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) -181: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) -181: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) -181: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) -181: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) -181: electro ( -0.672, 0.127, 0.003) ( -0.672, 0.127, 0.003) ( 0.00, 0.00, 0.00) -181: 16 ( 2.391, 3.742, 2.202) ( 2.389, 3.731, 2.224) ( 0.08, 0.30, 0.99) -181: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) -181: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) -181: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) -181: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) -181: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) -181: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) -181: electro ( -0.582, 0.770, 0.440) ( -0.582, 0.770, 0.440) ( 0.00, 0.00, 0.00) -181: 17 ( 12.700, 29.735, 18.160) ( 12.714, 29.776, 18.099) ( 0.11, 0.14, 0.34) -181: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) -181: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) -181: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) -181: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) -181: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) -181: electro ( 2.460, 0.686, 0.523) ( 2.460, 0.686, 0.523) ( 0.00, 0.00, 0.00) -181: 18 (-16.599, -32.980, 10.375) (-16.606, -32.943, 10.559) ( 0.04, 0.11, 1.78) -181: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) -181: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) -181: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) -181: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) -181: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) -181: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) -181: electro ( -2.501, -0.722, -0.200) ( -2.501, -0.722, -0.200) ( 0.00, 0.00, 0.00) -181: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) -181: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) -181: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) -181: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) -181: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) -181: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) -181: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) -181: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) -181: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) -181: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) -181: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) -181: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) -181: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) -181: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) +181: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) +181: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) +181: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) +181: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) +181: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) +181: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) +181: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) +181: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) +181: 2 (-60.261, -26.975, -1.911) (-60.251, -26.967, -1.824) ( 0.02, 0.03, 4.56) +181: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) +181: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) +181: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) +181: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) +181: oop ( -0.003, 0.003, -0.342) ( -0.002, 0.003, -0.256) ( 0.00, 0.00, 2.94) +181: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) +181: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) +181: 3 ( 23.923, -14.162, 0.682) ( 23.930, -14.154, 0.630) ( 0.03, 0.06, 3.56) +181: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) +181: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) +181: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) +181: torsion ( 0.006, 0.806, 0.449) ( 0.006, 0.806, 0.450) ( 0.00, 0.00, 0.05) +181: oop ( 0.002, -0.000, 0.198) ( 0.001, -0.000, 0.145) ( 0.00, 0.00, 1.06) +181: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) +181: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) +181: 4 ( 0.151, -4.788, -0.160) ( 0.160, -4.776, -0.094) ( 0.15, 0.26, 1.05) +181: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) +181: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) +181: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) +181: torsion ( 0.002, 0.006, 0.844) ( 0.002, 0.006, 0.845) ( 0.00, 0.00, 0.09) +181: oop ( -0.003, -0.003, -0.380) ( -0.002, -0.003, -0.316) ( 0.00, 0.00, 2.45) +181: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) +181: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) +181: 5 ( 32.855, 54.085, -1.761) ( 32.859, 54.093, -1.789) ( 0.01, 0.01, 1.56) +181: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) +181: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) +181: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, 0.000, 0.055) ( 0.001, 0.000, 0.055) ( 0.00, 0.00, 0.00) +181: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) +181: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) +181: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) +181: 6 ( -0.214, 8.915, -1.332) ( -0.206, 8.924, -1.372) ( 0.18, 0.09, 3.00) +181: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) +181: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) +181: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) +182: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) +182: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) +182: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) +182: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) +182: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) +182: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) +182: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) +182: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) +182: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) +182: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) +182: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) +182: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) +182: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) +182: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) +182: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) +182: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) +182: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) +182: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) +182: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) +182: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) +182: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) +182: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) +182: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) +182: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) +182: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) +182: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) +182: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) +182: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) +182: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) +182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) +182: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) +182: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) +182: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) +182: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) +182: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) +182: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) @@ -49639,7 +50934,7 @@ 179: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) 179: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) 179: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) @@ -49655,7 +50950,7 @@ 179: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) 179: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) 179: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) @@ -49689,29 +50984,138 @@ 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- -181: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) -181: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) -181: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) -181: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) -181: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 16 # gradients -181: ok 17 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- +182: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) +182: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) +182: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) +182: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) +182: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) +182: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) +182: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) +182: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) +182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) +182: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) +182: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) +182: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) +182: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) +182: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) +182: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) +182: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) +182: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: ok 8 # gradients +182: ok 9 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : semdix.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- +181: torsion ( -0.474, -0.285, -2.183) ( -0.474, -0.285, -2.182) ( 0.00, 0.00, 0.04) +181: oop ( -0.000, 0.000, 0.253) ( 0.000, 0.000, 0.212) ( 0.00, 0.00, 1.05) +181: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) +181: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) +181: 7 ( -6.401, -0.928, -0.439) ( -6.387, -0.919, -0.348) ( 0.22, 0.80, 4.02) +181: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) +181: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) +181: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) +181: torsion ( -0.007, -0.000, 0.644) ( -0.007, -0.000, 0.645) ( 0.00, 0.00, 0.05) +181: oop ( 0.002, -0.000, -0.666) ( 0.002, 0.000, -0.576) ( 0.00, 0.00, 6.05) +181: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) +181: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) +181: 8 (-50.729, -2.197, -0.504) (-50.718, -2.195, -0.571) ( 0.02, 0.05, 3.40) +181: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) +181: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) +181: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, -0.000, -0.092) ( 0.001, -0.000, -0.092) ( 0.00, 0.00, 0.00) +181: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) +181: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) +181: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) +181: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) +181: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) +181: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) +181: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) +181: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) +181: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) +181: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) +181: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) +181: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) +181: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) +181: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) +181: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) +181: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) +181: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) +181: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) +181: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) +181: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) +181: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) +181: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) +181: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) +181: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) +181: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) +181: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) +181: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) +182: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) +182: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) +182: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) +182: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) +182: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) +182: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) +182: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) +182: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) +182: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) +182: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) +182: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) +182: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) +182: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) +182: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) +182: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) +182: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) +182: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) +182: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) +182: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) +182: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) +182: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) +182: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) +182: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) +182: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) +182: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) +182: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) +182: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) +182: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) +182: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) +182: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) +182: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) +182: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) +182: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) +182: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) 179: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) 179: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) 179: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) @@ -49756,50 +51160,96 @@ 179: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) 179: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) 179: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) -181: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -181: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -181: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -181: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -181: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -181: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) -181: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) -181: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) -181: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) -181: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) -181: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) -181: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -181: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -181: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -181: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -181: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -181: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) -181: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) -181: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) -181: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) -181: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) -181: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) -181: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) -181: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) -181: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) -181: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) +181: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) +181: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) +181: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) +181: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) +181: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) +181: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) +181: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) +181: 13 (-13.749, -4.822, 1.563) (-13.744, -4.816, 1.558) ( 0.03, 0.14, 0.30) +181: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) +181: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) +181: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) +181: torsion ( 0.058, -4.145, 1.734) ( 0.058, -4.145, 1.735) ( 0.00, 0.00, 0.01) +181: oop ( 0.001, 0.000, 0.059) ( 0.001, 0.000, 0.049) ( 0.00, 0.00, 0.06) +181: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) +181: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) +181: 14 ( 9.601, -11.203, 4.735) ( 9.607, -11.198, 4.730) ( 0.06, 0.04, 0.10) +181: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) +181: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) +181: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) +181: torsion ( 2.428, 1.397, 5.331) ( 2.428, 1.397, 5.331) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.001, 0.069) ( -0.000, 0.001, 0.058) ( 0.00, 0.00, 0.07) +181: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) +181: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) +181: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) +181: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) +181: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) +181: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) +181: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) +181: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) +181: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) +181: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) +181: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) +181: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) +181: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) +181: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) +181: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) +181: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) +182: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) +182: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) +182: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) +182: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) +182: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) +182: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) +182: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) +182: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) +182: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) +182: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) +182: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) +182: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) +182: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) +182: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) +182: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) +182: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) +182: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) +182: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) +182: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) +182: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) +182: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) +182: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) +182: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) +182: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) +182: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) +182: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) 179: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) 179: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) 179: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) @@ -49819,7 +51269,7 @@ 179: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) 179: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) 179: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) @@ -49827,7 +51277,7 @@ 179: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) 179: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) 179: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) @@ -49835,7 +51285,7 @@ 179: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) 179: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) 179: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) @@ -49845,13 +51295,125 @@ 179: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) 179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) +181: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) +181: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) +181: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) +181: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) +181: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 19 ( -0.949, 1.850, -2.966) ( -0.948, 1.851, -2.963) ( 0.08, 0.03, 0.10) +181: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) +181: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) +181: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) +181: torsion ( -0.009, 1.445, 0.399) ( -0.009, 1.445, 0.399) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 20 ( 3.215, -1.417, 1.360) ( 3.216, -1.414, 1.361) ( 0.03, 0.21, 0.04) +181: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) +181: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) +181: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.012, -0.046) ( -0.000, -0.012, -0.046) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 21 ( 1.306, 2.523, 1.573) ( 1.307, 2.525, 1.575) ( 0.07, 0.07, 0.12) +181: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) +181: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) +181: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) +181: torsion ( -0.038, 1.895, -1.876) ( -0.038, 1.895, -1.876) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 22 ( -3.084, 0.782, 1.224) ( -3.081, 0.783, 1.225) ( 0.08, 0.05, 0.13) +181: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) +181: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) +181: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) +181: torsion ( -1.641, -0.927, -2.234) ( -1.641, -0.927, -2.234) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( -2.117, 4.656, 0.658) ( -2.116, 4.658, 0.658) ( 0.09, 0.05, 0.05) +181: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) +181: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) +181: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) +181: torsion ( 0.579, 0.295, -1.806) ( 0.579, 0.295, -1.806) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 24 ( -0.478, -1.559, -3.030) ( -0.478, -1.559, -3.027) ( 0.03, 0.04, 0.10) +181: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) +181: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) +181: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) +181: torsion ( -0.889, -0.485, 0.185) ( -0.890, -0.485, 0.185) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 20 # gradients +181: ok 21 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +182: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) +182: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) +182: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) +182: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) +182: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) +182: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) +182: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) +182: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) +182: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) +182: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) +182: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) +182: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) +182: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) +182: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) +182: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) +182: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) +182: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) +182: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) +182: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) +182: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) +182: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) +182: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) +182: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) +182: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) 179: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) 179: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) 179: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) 179: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) 179: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) @@ -49859,7 +51421,7 @@ 179: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) 179: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) 179: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) @@ -49867,7 +51429,7 @@ 179: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) 179: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) 179: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) @@ -49883,61 +51445,103 @@ 179: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) 179: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) 179: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) 179: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) 179: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) -181: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -181: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -181: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -181: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -181: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -181: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -181: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -181: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -181: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -181: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -181: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -181: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) -181: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) -181: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) -181: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) -181: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) -181: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -181: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) -181: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) -181: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) -181: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) -181: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) -181: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) -181: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) -181: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) -181: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) -17: /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr +181: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) +181: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) +181: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) +181: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) +181: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) +181: electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) +181: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) +181: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) +181: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) +181: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) +181: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) +181: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) +181: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) +181: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) +181: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) +181: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) +181: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) +181: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) +181: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) +181: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) +181: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) +181: electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) +181: 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) +181: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) +181: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) +181: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) +181: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) +181: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) +181: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) +181: electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) +181: 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) +181: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) +181: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) +181: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) +182: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) +182: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) +182: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) +182: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) +182: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) +182: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) +182: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) +182: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) +182: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) +182: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) +182: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) +182: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) +182: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) +182: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) +182: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) +182: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) +182: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) +182: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) +182: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) +182: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) +182: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) +182: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) 179: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) 179: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) 179: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) @@ -49945,7 +51549,7 @@ 179: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) 179: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) 179: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) @@ -49961,7 +51565,7 @@ 179: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) 179: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) 179: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) @@ -49969,7 +51573,7 @@ 179: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) 179: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) 179: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) @@ -49977,143 +51581,154 @@ 179: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) 179: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) -181: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) -181: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) -181: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) -181: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) -181: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) -181: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) -181: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) -181: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) -181: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) -181: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) -181: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) -181: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) -181: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) -181: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) -181: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) -181: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) -181: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) -181: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) -181: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) -181: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) -181: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) -181: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) -181: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) -181: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) -181: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) -181: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) -181: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -181: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) -181: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) -181: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) -181: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) -181: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) -181: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -181: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) -181: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) -181: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) -181: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) -181: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) -181: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) -181: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) -181: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) -181: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) -181: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) -181: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) -181: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) -181: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) -181: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) -181: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) -181: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) -181: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +181: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) +181: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) +181: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) +181: electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) +181: 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) +181: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) +181: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) +181: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) +181: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) +181: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) +181: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) +181: electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) +181: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) +181: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) +181: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) +181: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) +181: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) -181: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) -181: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) -181: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) -181: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) +181: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) +181: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) +181: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) +181: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) +181: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) +181: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) +181: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) +181: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) +181: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) +181: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) +181: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) +181: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) +181: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) -181: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) -181: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) -181: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +181: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) +182: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) +182: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) +182: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) +182: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) +182: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) +182: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) +182: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) +182: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) +182: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) +182: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) +182: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) +182: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) +182: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) +182: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) +182: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) +182: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) +182: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) +182: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) +182: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) +182: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) +182: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) +182: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) +182: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: ok 10 # gradients +182: ok 11 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : surdox02.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- +181: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) +181: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) +181: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) +181: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) +181: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) +181: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) +181: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) +181: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) -181: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) -181: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) -181: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) -181: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) +181: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) +181: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) +181: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) +181: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) +181: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) -181: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) -181: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) -181: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) -181: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) -181: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) -181: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) +181: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) +181: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) +181: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) +181: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) +181: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) -181: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) -181: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) -181: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) -181: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) +181: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) +181: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) +181: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) +181: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) +181: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) -181: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) -181: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) -181: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) -181: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) -181: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) -181: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) +181: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) +181: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) +181: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) +181: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) +181: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) 179: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) 179: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) @@ -50151,7 +51766,7 @@ 179: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) 179: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) 179: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) @@ -50159,95 +51774,95 @@ 179: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) +182: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) +182: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) +182: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) +182: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) +182: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) +182: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) +182: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) +182: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) +182: 2 ( 4.052, 0.153, -9.314) ( 3.390, 0.134, -7.713) (16.34, 0.28, 17.19) +182: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) +182: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) +182: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) +182: torsion ( 1.175, 0.034, -1.921) ( 1.175, 0.034, -1.921) ( 0.01, 0.00, 0.02) +182: oop ( 3.967, 0.165, -9.805) ( 3.300, 0.138, -8.205) (16.80, 0.44, 16.32) +182: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 3 ( -8.105, -1.860, 15.243) ( -7.466, -1.785, 13.960) ( 7.89, 4.01, 8.42) +182: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) +182: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) +182: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) +182: torsion ( -4.535, 0.373, 10.304) ( -4.535, 0.373, 10.304) ( 0.00, 0.00, 0.00) +182: oop ( -4.284, -0.802, 8.672) ( -3.652, -0.736, 7.386) (14.76, 5.30, 14.82) +182: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) +182: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) +182: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) +182: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) +182: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) +182: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) +182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) +182: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) +182: 5 ( 3.820, 0.567, -5.159) ( 3.587, 0.555, -4.838) ( 6.10, 0.68, 6.22) +182: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) +182: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) +182: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) +182: torsion ( 2.813, -0.764, -3.745) ( 2.813, -0.764, -3.745) ( 0.00, 0.00, 0.00) +182: oop ( 1.624, 0.265, -2.204) ( 1.388, 0.253, -1.885) (14.55, 0.34, 14.48) +182: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) +182: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) +182: 6 ( 2.250, 1.416, -5.425) ( 2.135, 1.350, -5.124) ( 5.11, 4.70, 5.54) +182: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) +182: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) +182: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) +181: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) -181: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) -181: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) -181: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) -181: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) -181: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) -181: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) -181: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) -181: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) -181: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) -181: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) -181: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) -181: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) -181: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) -181: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) -181: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) -181: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) -181: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) -181: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) -181: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) -181: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) -181: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) -181: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) -181: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) -181: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) -181: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) -181: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) -181: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) -181: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) -181: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) -181: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) -181: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) -181: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) -181: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) -181: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) -181: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) -181: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) -181: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) -181: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) -181: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) -181: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) -181: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) +181: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) +181: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) +181: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) +181: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) +181: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) +181: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) +181: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) +181: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) +181: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) -181: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) -181: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) -181: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) -181: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) -181: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) +181: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) +181: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) +181: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) +181: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) +181: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) +181: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) +181: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) +181: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) +181: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) +181: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) +181: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) +181: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) +181: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) +181: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) +17: /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr 179: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) 179: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) 179: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) @@ -50256,7 +51871,7 @@ 179: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) 179: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) 179: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) @@ -50288,60 +51903,105 @@ 179: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) 179: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) 179: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) 179: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) -181: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) -181: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) -181: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) -181: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) -181: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) -181: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) -181: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) -181: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) -181: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -181: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) -181: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) -181: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) -181: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) -181: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) -181: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) +182: torsion ( 0.969, 0.522, -5.191) ( 0.969, 0.522, -5.191) ( 0.00, 0.00, 0.00) +182: oop ( 1.003, 0.606, -2.371) ( 0.886, 0.536, -2.071) (11.64, 4.24, 12.66) +182: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) +182: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) +182: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) +182: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) +182: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) +182: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) +182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) +182: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) +182: 8 ( -8.181, 1.288, 15.260) ( -7.542, 1.275, 13.976) ( 7.82, 1.04, 8.42) +182: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) +182: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) +182: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) +182: torsion ( -4.529, -0.723, 10.288) ( -4.529, -0.723, 10.288) ( 0.00, 0.00, 0.00) +182: oop ( -4.291, 0.502, 8.691) ( -3.658, 0.480, 7.404) (14.75, 1.09, 14.81) +182: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) +182: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) +182: 9 ( 3.858, -0.382, -5.148) ( 3.625, -0.380, -4.827) ( 6.04, 0.06, 6.24) +182: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) +182: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) +182: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) +182: torsion ( 2.804, 0.904, -3.721) ( 2.804, 0.904, -3.721) ( 0.00, 0.00, 0.00) +182: oop ( 1.627, -0.183, -2.211) ( 1.390, -0.183, -1.891) (14.53, 0.02, 14.45) +182: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) +182: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) +182: 10 ( 2.285, -1.211, -5.461) ( 2.169, -1.148, -5.158) ( 5.07, 5.24, 5.54) +182: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) +182: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) +182: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) +182: torsion ( 0.973, -0.360, -5.204) ( 0.973, -0.360, -5.204) ( 0.00, 0.00, 0.00) +182: oop ( 1.009, -0.526, -2.388) ( 0.892, -0.466, -2.086) (11.64, 3.15, 12.65) +182: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) +182: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) +182: ok 12 # gradients +182: ok 13 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : valwou.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- +181: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) +181: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) +181: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) +181: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) +181: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) +181: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) +181: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) -181: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) -181: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) -181: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) -181: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) -181: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -181: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) +181: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) +181: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) +181: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) +181: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) +181: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) -181: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) -181: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) -181: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) -181: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) +181: 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) +181: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) +181: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) +181: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) +181: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) +181: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) +181: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) +181: electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) +181: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) +181: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) +181: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) +181: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) +181: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) -181: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) -181: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) -181: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) +181: 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) +181: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) +181: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) +181: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) +181: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) 179: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) 179: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) 179: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) @@ -50349,7 +52009,7 @@ 179: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) 179: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) 179: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) @@ -50357,7 +52017,7 @@ 179: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) 179: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) 179: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) @@ -50382,6 +52042,95 @@ 179: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) 179: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) 179: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) +182: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) +182: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) +182: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) +182: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) +182: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) +182: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) +182: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) +182: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) +182: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) +182: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) +182: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) +182: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) +182: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) +182: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) +182: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) +182: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) +182: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) +182: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) +182: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) +182: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) +182: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) +182: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) +182: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) +182: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) +182: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) +182: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) +182: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) +182: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) +182: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) +182: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) +182: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) +182: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) +182: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) +182: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) +181: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) +181: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) +181: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) +181: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) +181: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) +181: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) +181: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) +181: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) +181: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) +181: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) +181: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) +181: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) +181: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) +181: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) +181: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) +181: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) +181: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) +181: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) +181: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) +181: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) +181: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) +181: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) +181: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) +181: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) +181: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) 179: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) 179: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) 179: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) @@ -50389,7 +52138,7 @@ 179: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) 179: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) 179: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) @@ -50397,7 +52146,7 @@ 179: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) 179: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) 179: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) @@ -50413,7 +52162,7 @@ 179: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) 179: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) 179: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) @@ -50421,15 +52170,104 @@ 179: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) 179: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) 179: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) 179: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) 179: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) +182: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) +182: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) +182: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) +182: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) +182: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) +182: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) +182: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) +182: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) +182: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) +182: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) +182: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) +182: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) +182: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) +182: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) +182: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) +182: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) +182: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) +182: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) +182: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) +182: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) +182: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) +182: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) +182: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) +182: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) +182: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) +182: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) +182: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) +182: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) +182: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) +182: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) +182: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) +182: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) +182: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) +181: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) +181: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) +181: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) +181: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) +181: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) +181: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) +181: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) +181: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) +181: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) +181: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) +181: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) +181: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) +181: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) +181: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) +181: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) +181: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) +181: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) +181: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) +181: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) +181: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) +181: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) +181: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) +181: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) +181: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) 179: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) 179: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) @@ -50437,7 +52275,7 @@ 179: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) 179: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) 179: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) @@ -50445,7 +52283,7 @@ 179: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) 179: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) 179: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) @@ -50453,7 +52291,7 @@ 179: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) 179: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) 179: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) @@ -50469,9 +52307,99 @@ 179: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) 179: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) +182: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) +182: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) +182: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) +182: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) +182: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) +182: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) +182: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) +182: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) +182: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) +182: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) +182: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) +182: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) +182: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) +182: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) +182: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) +182: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) +182: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) +182: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) +182: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) +182: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) +182: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) +182: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) +182: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) +182: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) +182: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) +182: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) +182: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) +182: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) +182: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) +182: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) +181: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) +181: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) +181: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) +181: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) +181: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) +181: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) +181: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) +181: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) +181: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) +181: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) +181: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) +181: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) +181: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) +181: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) +181: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) +181: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) +181: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) +181: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) +181: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) +181: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) +181: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) +181: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) +181: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) +181: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) 179: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) 179: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) 179: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) @@ -50509,7 +52437,7 @@ 179: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) 179: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) 179: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) @@ -50517,52 +52445,141 @@ 179: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) -181: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) -181: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) -181: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) -181: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) -181: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) -181: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) +182: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) +182: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) +182: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) +182: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) +182: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) +182: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) +182: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) +182: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) +182: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) +182: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) +182: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) +182: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) +182: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) +182: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) +182: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) +182: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) +182: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) +182: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) +182: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) +182: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) +182: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) +182: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) -181: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) -181: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) -181: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) -181: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) -181: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) -181: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +181: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) +181: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) +181: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) +181: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) +181: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) -181: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) -181: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) -181: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) -181: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) -181: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) +181: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) +181: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) +181: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) +181: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) +181: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) -181: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) -181: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) -181: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) -181: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) -181: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) +181: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) +181: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) +181: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) +181: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) +181: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) -181: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -181: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) -181: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) -181: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) -181: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -181: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) +181: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) +181: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) +181: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) +181: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) +181: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) -181: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) +181: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) +181: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) +181: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) +181: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) +181: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) +182: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) +182: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) +182: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) +182: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) +182: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) +182: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) +182: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) +182: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) +182: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) +182: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) +182: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) +182: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) +182: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) +182: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) +182: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) +182: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) +182: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) +182: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) +182: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) +182: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) +182: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) +182: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) +182: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) 179: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) 179: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) @@ -50570,7 +52587,7 @@ 179: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) 179: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) 179: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) @@ -50586,7 +52603,7 @@ 179: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) 179: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) 179: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) @@ -50602,55 +52619,133 @@ 179: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) 179: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) 179: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) -181: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) -181: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) -181: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) -181: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) -181: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) -181: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) -181: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) -181: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) -181: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) +182: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) +182: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) +182: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) +182: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) +182: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) +182: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) +182: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) +182: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) +182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) +182: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) +182: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) +182: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) +182: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) +182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) +182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: ok 14 # gradients +182: ok 15 # energy +182: ---------------------------------------------------------------------------------------- +182: +182: VALIDATE GRADIENTS : vuwxug.xyz +182: +182: +182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +182: ---------------------------------------------------------------------------------------- +181: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) +181: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) +181: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) -181: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) -181: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) -181: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) -181: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) -181: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) +181: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) +181: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) +181: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) +181: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) +181: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) -181: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) -181: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) -181: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) -181: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) +181: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) +181: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) +181: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) +181: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) +181: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) -181: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) -181: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) -181: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) -181: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) -181: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +181: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) +181: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) +181: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) +181: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) +181: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) +181: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) +181: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) +181: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) +181: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) -181: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) -181: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) -181: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) -181: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) -181: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) -181: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +181: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) +181: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) +181: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) +181: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) +181: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) +182: 1 ( 3.869, 2.130, -0.620) ( 3.613, 1.990, -0.587) ( 6.61, 6.59, 2.03) +182: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) +182: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) +182: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) +182: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) +182: oop ( 1.651, 0.927, -0.264) ( 1.394, 0.784, -0.232) (15.54, 13.24, 0.84) +182: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) +182: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) +182: 2 ( 4.195, 1.244, -0.194) ( 3.655, 1.086, -0.159) (12.86, 12.64, 0.68) +182: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) +182: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) +182: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) +182: torsion ( 5.123, 1.707, -0.094) ( 5.124, 1.707, -0.094) ( 0.01, 0.00, 0.00) +182: oop ( 3.384, 0.966, -0.184) ( 2.844, 0.804, -0.160) (15.97, 15.69, 0.44) +182: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) +182: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) +182: 3 (-13.485, -5.099, 2.472) (-12.579, -4.741, 2.343) ( 6.72, 7.01, 5.25) +182: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) +182: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) +182: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) +182: torsion (-13.583, -4.422, 0.322) (-13.582, -4.422, 0.322) ( 0.00, 0.00, 0.00) +182: oop ( -6.172, -2.314, 1.085) ( -5.268, -1.962, 0.948) (14.65, 15.20, 12.64) +182: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) +182: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) +182: 4 ( 0.015, 0.009, -0.021) ( 0.130, 0.041, -0.020) ( 0.18, 0.03, 0.00) +182: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) +182: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) +182: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) +182: torsion ( -1.551, -0.406, 0.107) ( -1.551, -0.406, 0.107) ( 0.01, 0.00, 0.00) +182: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) +182: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) +182: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) +182: 5 ( 5.402, 1.718, -1.674) ( 5.102, 1.621, -1.576) ( 5.55, 5.65, 5.91) +182: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) +182: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) +182: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) +182: torsion ( 4.479, 0.424, -0.834) ( 4.479, 0.424, -0.834) ( 0.00, 0.00, 0.00) +182: oop ( 2.303, 0.738, -0.718) ( 2.003, 0.639, -0.623) (13.05, 7.29, 6.82) +182: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) +182: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) +182: 6 ( -4.199, -1.254, 0.172) ( -3.655, -1.086, 0.159) (12.96, 13.38, 0.22) +182: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) +182: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) +182: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) 179: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) 179: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -50663,7 +52758,7 @@ 179: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) 179: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) 179: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) @@ -50695,7 +52790,107 @@ 179: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +182: torsion ( -5.124, -1.707, 0.094) ( -5.124, -1.707, 0.094) ( 0.01, 0.00, 0.00) +182: oop ( -3.387, -0.966, 0.184) ( -2.844, -0.804, 0.160) (16.04, 15.71, 0.44) +182: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) +182: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) +182: 7 ( 13.481, 5.087, -2.487) ( 12.579, 4.741, -2.343) ( 6.69, 6.79, 5.82) +182: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) +182: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) +182: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) +182: torsion ( 13.582, 4.422, -0.322) ( 13.582, 4.422, -0.322) ( 0.00, 0.00, 0.00) +182: oop ( 6.172, 2.314, -1.085) ( 5.268, 1.962, -0.948) (14.64, 15.20, 12.65) +182: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) +182: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) +182: 8 ( -0.016, -0.012, 0.004) ( -0.130, -0.041, 0.020) ( 0.18, 0.04, 0.01) +182: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) +182: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) +182: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) +182: torsion ( 1.551, 0.406, -0.107) ( 1.551, 0.406, -0.107) ( 0.01, 0.00, 0.00) +182: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) +182: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) +182: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) +182: 9 ( -3.870, -2.135, 0.618) ( -3.613, -1.990, 0.587) ( 6.65, 6.81, 1.92) +182: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) +182: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) +182: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) +182: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) +182: oop ( -1.651, -0.927, 0.264) ( -1.394, -0.784, 0.232) (15.54, 13.24, 0.84) +182: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) +182: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) +182: 10 ( -5.402, -1.721, 1.667) ( -5.102, -1.621, 1.576) ( 5.57, 5.84, 5.47) +182: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) +182: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) +182: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) +182: torsion ( -4.480, -0.424, 0.834) ( -4.479, -0.424, 0.834) ( 0.00, 0.00, 0.00) +182: oop ( -2.303, -0.738, 0.718) ( -2.003, -0.639, 0.623) (13.05, 7.29, 6.82) +182: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) +182: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) +182: ok 16 # gradients +179/229 Test #182: test_ffmmff94_4 .................. Passed 61.90 sec +test 183 + Start 183: test_ffmmff94_5 + +183: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "5" +183: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +183: Environment variables: +183: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +183: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +183: Test timeout computed to be: 1500 +183: # Testing MMFF94 Force Field... +183: ok 1 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) +181: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) +181: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) +181: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) +181: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) +181: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) +181: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) +181: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) +181: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) +181: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) +181: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) +181: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) +181: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) +181: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) +181: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) +181: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) +181: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) +181: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) +181: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) +181: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) +181: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) +181: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) +181: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) 179: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) 179: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) 179: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) @@ -50719,7 +52914,7 @@ 179: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) 179: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) 179: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) @@ -50727,7 +52922,7 @@ 179: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) 179: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) 179: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) @@ -50743,7 +52938,7 @@ 179: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) 179: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) 179: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) @@ -50761,48 +52956,95 @@ 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- +183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) +183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) +183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) +183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) +183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) +183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) +183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) +183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) +183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) +183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) +183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) +183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) +181: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) +181: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) +181: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) +181: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) +181: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) +181: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) +181: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) +181: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) +181: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) +181: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) -181: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -181: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) -181: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) -181: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) -181: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -181: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) -181: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) -181: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) -181: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) -181: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) -181: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) -181: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) -181: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) -181: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) -181: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) -181: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) -181: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) -181: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) -181: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) -181: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) +181: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) +181: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) +181: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) +181: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) +181: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 18 # gradients -181: ok 19 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- +181: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) +181: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) +181: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) +181: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) +181: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) +181: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) +181: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) +181: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) +181: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) 179: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) 179: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) @@ -50847,207 +53089,161 @@ 179: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) 179: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) 179: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) -181: 1 ( 47.614, 10.906, 0.039) ( 47.621, 10.915, 0.093) ( 0.02, 0.08, 0.21) -181: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) -181: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) -181: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) -181: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) -181: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) -181: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) -181: electro ( 2.412, 2.988, -0.017) ( 2.412, 2.988, -0.017) ( 0.00, 0.00, 0.00) -181: 2 (-60.261, -26.975, -1.911) (-60.251, -26.967, -1.824) ( 0.02, 0.03, 4.56) -181: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) -181: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) -181: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) -181: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) -181: oop ( -0.003, 0.003, -0.342) ( -0.002, 0.003, -0.256) ( 0.00, 0.00, 2.94) -181: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) -181: electro ( -2.243, 8.169, 0.021) ( -2.243, 8.169, 0.021) ( 0.00, 0.00, 0.00) -181: 3 ( 23.923, -14.162, 0.682) ( 23.930, -14.154, 0.630) ( 0.03, 0.06, 3.56) -181: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) -181: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) -181: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) -181: torsion ( 0.006, 0.806, 0.449) ( 0.006, 0.806, 0.450) ( 0.00, 0.00, 0.05) -181: oop ( 0.002, -0.000, 0.198) ( 0.001, -0.000, 0.145) ( 0.00, 0.00, 1.06) -181: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) -181: electro ( -8.034, -0.879, -0.025) ( -8.034, -0.879, -0.025) ( 0.00, 0.00, 0.00) -181: 4 ( 0.151, -4.788, -0.160) ( 0.160, -4.776, -0.094) ( 0.15, 0.26, 1.05) -181: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) -181: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) -181: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) -181: torsion ( 0.002, 0.006, 0.844) ( 0.002, 0.006, 0.845) ( 0.00, 0.00, 0.09) -181: oop ( -0.003, -0.003, -0.380) ( -0.002, -0.003, -0.316) ( 0.00, 0.00, 2.45) -181: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) -181: electro ( -7.539, -10.463, -0.002) ( -7.539, -10.463, -0.002) ( 0.00, 0.00, 0.00) -181: 5 ( 32.855, 54.085, -1.761) ( 32.859, 54.093, -1.789) ( 0.01, 0.01, 1.56) -181: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) -181: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) -181: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, 0.000, 0.055) ( 0.001, 0.000, 0.055) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) -181: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) -181: electro ( -4.154, -4.786, 0.041) ( -4.154, -4.786, 0.041) ( 0.00, 0.00, 0.00) -181: 6 ( -0.214, 8.915, -1.332) ( -0.206, 8.924, -1.372) ( 0.18, 0.09, 3.00) -181: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) -181: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) -181: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) -181: torsion ( -0.474, -0.285, -2.183) ( -0.474, -0.285, -2.182) ( 0.00, 0.00, 0.04) -181: oop ( -0.000, 0.000, 0.253) ( 0.000, 0.000, 0.212) ( 0.00, 0.00, 1.05) -181: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) -181: electro ( 1.393, -2.782, -0.018) ( 1.393, -2.782, -0.018) ( 0.00, 0.00, 0.00) -181: 7 ( -6.401, -0.928, -0.439) ( -6.387, -0.919, -0.348) ( 0.22, 0.80, 4.02) -181: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) -181: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) -181: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) -181: torsion ( -0.007, -0.000, 0.644) ( -0.007, -0.000, 0.645) ( 0.00, 0.00, 0.05) -181: oop ( 0.002, -0.000, -0.666) ( 0.002, 0.000, -0.576) ( 0.00, 0.00, 6.05) -181: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) -181: electro ( 18.330, 5.865, 0.006) ( 18.330, 5.865, 0.006) ( 0.00, 0.00, 0.00) -181: 8 (-50.729, -2.197, -0.504) (-50.718, -2.195, -0.571) ( 0.02, 0.05, 3.40) -181: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) -181: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) -181: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, -0.000, -0.092) ( 0.001, -0.000, -0.092) ( 0.00, 0.00, 0.00) -181: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) -181: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) -181: electro ( 2.458, -0.395, -0.067) ( 2.458, -0.395, -0.067) ( 0.00, 0.00, 0.00) -181: 9 (-32.034, -12.171, -0.517) (-32.026, -12.162, -0.554) ( 0.03, 0.07, 1.89) -181: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) -181: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) -181: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) -181: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) -181: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) -181: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) -181: electro ( -0.381, 0.689, 0.005) ( -0.381, 0.689, 0.005) ( 0.00, 0.00, 0.00) -181: 10 (-11.709, -23.421, -0.019) (-11.704, -23.415, -0.082) ( 0.04, 0.03, 0.12) -181: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) -181: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) -181: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) -181: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) -181: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) -181: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) -181: electro ( -1.035, 5.639, 0.027) ( -1.035, 5.639, 0.027) ( 0.00, 0.00, 0.00) -181: 11 ( 35.827, 8.607, -0.338) ( 35.834, 8.614, -0.245) ( 0.02, 0.08, 3.13) -181: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) -181: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) -181: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) -181: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) -181: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) -181: electro ( -0.073, -0.076, -0.001) ( -0.073, -0.076, -0.001) ( 0.00, 0.00, 0.00) -181: 12 ( 16.696, 4.159, 1.198) ( 16.701, 4.165, 1.188) ( 0.03, 0.16, 0.77) -181: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) -181: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) -181: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) -181: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) -181: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) -181: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) -181: electro ( -0.796, 1.928, 0.020) ( -0.796, 1.928, 0.020) ( 0.00, 0.00, 0.00) -181: 13 (-13.749, -4.822, 1.563) (-13.744, -4.816, 1.558) ( 0.03, 0.14, 0.30) -181: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) -181: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) -181: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) -181: torsion ( 0.058, -4.145, 1.734) ( 0.058, -4.145, 1.735) ( 0.00, 0.00, 0.01) -181: oop ( 0.001, 0.000, 0.059) ( 0.001, 0.000, 0.049) ( 0.00, 0.00, 0.06) -181: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) -181: electro ( -4.950, 1.606, 0.003) ( -4.950, 1.606, 0.003) ( 0.00, 0.00, 0.00) -181: 14 ( 9.601, -11.203, 4.735) ( 9.607, -11.198, 4.730) ( 0.06, 0.04, 0.10) -181: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) -181: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) -181: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) -181: torsion ( 2.428, 1.397, 5.331) ( 2.428, 1.397, 5.331) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.001, 0.069) ( -0.000, 0.001, 0.058) ( 0.00, 0.00, 0.07) -181: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) -181: electro ( 4.091, -6.495, 0.019) ( 4.091, -6.495, 0.019) ( 0.00, 0.00, 0.00) -181: 15 ( -0.465, 5.538, 0.483) ( -0.465, 5.543, 0.432) ( 0.04, 0.09, 2.45) -181: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) -181: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) -181: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) -181: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) -181: electro ( 0.520, -1.008, -0.012) ( 0.520, -1.008, -0.012) ( 0.00, 0.00, 0.00) -181: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) -181: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) -181: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) -181: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) -181: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) -181: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) -181: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) -181: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) +183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) +183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) +183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) +183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) +183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) +183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) +183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) +183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) +183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) +183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) +183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) +183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) +183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) +183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) +183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) +183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) +183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) +183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) +183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) +183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) +183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) +183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) +183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) +183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) +183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) +183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) +183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) +183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) +183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) +183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) +183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) +183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) +183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) +183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) +183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) +183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) +183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) +183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) +183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) +183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) +183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) +183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) +183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) +181: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) +181: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) +181: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) +181: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) +181: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) +181: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) -181: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) -181: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) -181: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) -181: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) +181: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) +181: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) +181: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) +181: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) +181: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) +181: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 19 ( -0.949, 1.850, -2.966) ( -0.948, 1.851, -2.963) ( 0.08, 0.03, 0.10) -181: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) -181: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) -181: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) -181: torsion ( -0.009, 1.445, 0.399) ( -0.009, 1.445, 0.399) ( 0.00, 0.00, 0.00) +181: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) +181: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) +181: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) +181: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) +181: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( 3.215, -1.417, 1.360) ( 3.216, -1.414, 1.361) ( 0.03, 0.21, 0.04) -181: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) -181: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) -181: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.012, -0.046) ( -0.000, -0.012, -0.046) ( 0.00, 0.00, 0.00) +181: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) +181: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) +181: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) +181: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) +181: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) +181: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 21 ( 1.306, 2.523, 1.573) ( 1.307, 2.525, 1.575) ( 0.07, 0.07, 0.12) -181: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) -181: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) -181: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) -181: torsion ( -0.038, 1.895, -1.876) ( -0.038, 1.895, -1.876) ( 0.00, 0.00, 0.00) +181: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) +181: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) +181: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) +181: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) +181: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 ( -3.084, 0.782, 1.224) ( -3.081, 0.783, 1.225) ( 0.08, 0.05, 0.13) -181: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) -181: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) -181: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) -181: torsion ( -1.641, -0.927, -2.234) ( -1.641, -0.927, -2.234) ( 0.00, 0.00, 0.00) +181: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) +181: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) +181: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) +181: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) +181: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( -2.117, 4.656, 0.658) ( -2.116, 4.658, 0.658) ( 0.09, 0.05, 0.05) -181: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) -181: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) -181: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) -181: torsion ( 0.579, 0.295, -1.806) ( 0.579, 0.295, -1.806) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) +181: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( -0.478, -1.559, -3.030) ( -0.478, -1.559, -3.027) ( 0.03, 0.04, 0.10) -181: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) -181: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) -181: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) -181: torsion ( -0.889, -0.485, 0.185) ( -0.890, -0.485, 0.185) ( 0.00, 0.00, 0.00) +181: 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) +181: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) +181: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) +181: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) +181: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 20 # gradients -181: ok 21 # energy +181: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) +181: electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) +181: ok 22 # gradients +181: ok 23 # energy 181: ---------------------------------------------------------------------------------------- 181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr 181: 181: 181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 181: ---------------------------------------------------------------------------------------- +183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) +183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) +183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) +183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) +183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) +183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) +183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) +183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) +183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) +183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) +183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) +183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) +183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) +183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) +183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) +183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) +183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) +183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) +183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) +183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) +183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) +183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) +183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) +183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) +183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) +183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) +183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) +183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) +183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) +183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) +183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) +183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) +183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) +183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) +183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) +183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) +183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) +183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) +183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) +183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) +183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) +183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) +183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 179: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) 179: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) 179: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) @@ -51093,6 +53289,94 @@ 179: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) 179: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) 179: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) +181: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) +181: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) +181: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) +181: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) +181: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) +181: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) +181: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) +181: electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) +181: 2 ( -0.463, 0.409, 1.503) ( -0.406, 0.355, 1.294) ( 2.62, 2.22, 13.86) +181: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) +181: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) +181: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) +181: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) +181: oop ( -0.337, 0.427, 1.409) ( -0.287, 0.364, 1.198) ( 1.69, 2.70, 14.97) +181: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) +181: electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) +181: 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) +181: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) +181: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) +181: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) +181: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) +181: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) +181: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) +181: electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) +181: 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) +181: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) +181: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) +181: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) +181: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) +181: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) +181: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) +181: electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) +181: 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) +181: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) +181: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) +181: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) +181: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) +181: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) +181: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) +181: electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) +181: 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) +181: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) +181: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) +181: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) +183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) +183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) +183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) +183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) +183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) +183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) +183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) +183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) +183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) +183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) +183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) +183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) +183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) +183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) +183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) +183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) +183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) +183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) +183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) +183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) +183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) +183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) +183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) +183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) +183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) +183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) +183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) +183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) +183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) +183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) +183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) +183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) +183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) +183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) +183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) +183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) +183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) +183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) +183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) +183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) +183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) +183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) 179: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) 179: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) 179: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) @@ -51138,6 +53422,96 @@ 179: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) 179: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) 179: oop ( 0.041, -0.083, -0.211) ( 0.034, -0.069, -0.175) ( 0.03, 0.12, 0.75) +183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) +183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) +183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) +183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) +183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) +183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) +183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) +183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) +183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) +183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) +183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) +183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) +183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) +183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) +183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) +183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) +183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) +183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) +183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) +183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) +183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) +183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) +183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) +183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) +183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) +183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) +183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) +181: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) +181: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) +181: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) +181: electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) +181: 7 ( -0.211, 0.490, 1.592) ( -0.170, 0.415, 1.339) ( 0.88, 3.66, 15.89) +181: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) +181: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) +181: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) +181: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) +181: oop ( -0.205, 0.452, 1.462) ( -0.171, 0.371, 1.207) ( 0.71, 3.68, 17.45) +181: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) +181: electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) +181: 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) +181: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) +181: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) +181: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) +181: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) +181: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) +181: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) +181: electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) +181: 9 ( 0.946, -1.368, -4.548) ( 0.837, -1.147, -3.903) (10.32, 16.19, 14.19) +181: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) +181: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) +181: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) +181: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) +181: oop ( 0.745, -1.298, -3.922) ( 0.629, -1.083, -3.278) ( 8.65, 16.58, 16.41) +181: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) +181: electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) +181: 10 ( -0.051, -0.123, -0.257) ( -0.046, -0.109, -0.239) ( 0.02, 0.17, 0.44) +181: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) +181: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) +181: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) +181: torsion ( -0.383, 0.976, 3.097) ( -0.383, 0.976, 3.098) ( 0.00, 0.02, 0.04) +181: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) +181: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) +181: electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) +181: 11 ( -1.565, 1.497, -6.484) ( -1.426, 1.426, -5.566) ( 8.90, 4.71, 14.17) +181: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) +181: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) +181: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) +181: torsion ( 0.030, -0.147, -1.459) ( 0.030, -0.146, -1.458) ( 0.00, 0.00, 0.07) +181: oop ( -1.363, 1.188, -6.786) ( -1.230, 1.111, -5.870) ( 9.71, 6.48, 13.50) +181: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) +181: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) +181: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) 179: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) 179: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) 179: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) @@ -51179,98 +53553,152 @@ 179: torsion ( 0.351, -0.744, -0.263) ( 0.351, -0.744, -0.263) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) 179: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) -181: 1 ( 0.967, 0.259, -0.197) ( 0.972, 0.264, -0.191) ( 0.49, 0.14, 0.12) -181: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) -181: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) -181: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) -181: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) -181: electro ( -0.625, -0.501, -0.156) ( -0.625, -0.501, -0.156) ( 0.00, 0.00, 0.00) -181: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) -181: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) -181: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) -181: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) -181: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) -181: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) -181: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) -181: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) -181: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 4 ( 1.701, 0.453, 0.308) ( 1.706, 0.472, 0.382) ( 0.30, 0.89, 2.27) -181: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) -181: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) -181: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) -181: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) -181: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) -181: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) -181: electro ( 0.253, 0.395, 0.484) ( 0.253, 0.395, 0.484) ( 0.00, 0.00, 0.00) -181: 5 ( -7.881, 4.561, -0.394) ( -7.870, 4.527, -0.600) ( 0.14, 0.76, 8.12) -181: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) -181: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) -181: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) -181: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) -181: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) -181: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) -181: electro ( 1.419, 0.332, -0.159) ( 1.419, 0.332, -0.159) ( 0.00, 0.00, 0.00) -181: 6 ( 8.807, -4.640, 1.194) ( 8.816, -4.626, 1.216) ( 0.11, 0.29, 1.77) -181: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) -181: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) -181: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) -181: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) -181: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) -181: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) -181: electro ( 0.127, 0.114, -0.383) ( 0.127, 0.114, -0.383) ( 0.00, 0.00, 0.00) -181: 7 ( -0.810, 0.444, -0.283) ( -0.806, 0.452, -0.254) ( 0.32, 0.37, 0.83) -181: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) -181: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) -181: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) -181: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) -181: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) -181: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) -181: electro ( 0.815, -0.158, 0.163) ( 0.815, -0.158, 0.163) ( 0.00, 0.00, 0.00) -181: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) -181: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) -181: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) -181: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) -181: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) -181: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) -181: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) -181: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) -181: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) -181: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) -181: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) -181: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) -181: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) -181: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) -181: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) -181: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) -181: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) +183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) +183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) +183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) +183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) +183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) +183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) +183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) +183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) +183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) +183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) +183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) +183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) +183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) +183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) +183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) +183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) +183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) +183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) +183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) +183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) +183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) +183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) +183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) +181: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) +181: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) +181: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) +181: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) +181: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) +181: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) +181: electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) +181: 13 ( -0.161, 0.206, 0.379) ( -0.135, 0.166, 0.239) ( 0.42, 0.83, 5.33) +181: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) +181: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) +181: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) +181: torsion ( 0.109, -0.516, -1.612) ( 0.109, -0.516, -1.611) ( 0.00, 0.01, 0.06) +181: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) +181: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) +181: electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) +181: 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) +181: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) +181: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) +181: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) +181: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) +181: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) +181: electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) +181: 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) +181: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) +181: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) +181: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) +181: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) +181: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) +181: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) +181: electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) +181: 16 ( 0.592, -6.830, 17.259) ( 0.475, -6.321, 15.463) ( 6.92, 7.44, 10.40) +181: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) +181: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) +181: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) +181: torsion ( 2.180, -3.338, -2.414) ( 2.180, -3.338, -2.413) ( 0.00, 0.00, 0.01) +181: oop ( 0.730, -6.148, 15.666) ( 0.607, -5.645, 13.868) ( 8.98, 8.18, 11.48) +181: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) +181: electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) +181: 17 ( -0.326, 0.524, 1.534) ( -0.284, 0.447, 1.326) ( 1.35, 4.06, 13.53) +181: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) +181: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) +181: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) +181: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) +181: oop ( -0.243, 0.495, 1.264) ( -0.205, 0.412, 1.051) ( 0.93, 4.15, 16.89) +183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) +183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) +183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) +183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) +183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) +183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) +183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) +183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) +183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) +183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) +183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) +183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) +183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) +183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) +183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) +183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) +183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) +183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) +183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) +183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) +183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) +183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) +183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) +183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) +183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) +183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) +183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) +183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) +183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) +183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) +183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) +183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) +183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) +183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) +183: ok 2 # gradients +183: ok 3 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- 179: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) 179: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) 179: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) @@ -51300,7 +53728,7 @@ 179: torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) 179: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) 179: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) @@ -51316,96 +53744,116 @@ 179: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) -181: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) -181: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) -181: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) -181: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) -181: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) -181: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) -181: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) -181: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) -181: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) -181: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) -181: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) -181: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) -181: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) -181: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) -181: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) -181: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) -181: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) -181: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) -181: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) -181: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) -181: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) -181: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) -181: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) -181: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) -181: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) -181: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) -181: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) -181: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) -181: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) -181: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) -181: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) -181: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) -181: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) -181: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) -181: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) -181: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) -181: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) -181: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) -181: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) -181: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) +181: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) +181: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) +181: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) +181: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) +181: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) +181: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) +181: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) +181: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) +181: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) +181: electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) +181: 19 ( -0.014, 3.511, -4.590) ( 0.033, 3.229, -4.205) ( 0.06, 8.04, 8.38) +181: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) +181: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) +181: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) +181: torsion ( -2.284, 2.619, -3.338) ( -2.284, 2.619, -3.338) ( 0.00, 0.00, 0.00) +181: oop ( -0.200, 3.236, -4.287) ( -0.160, 2.949, -3.907) ( 0.82, 8.88, 8.84) +181: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) +181: electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) +181: 20 ( 1.087, 1.726, -6.160) ( 1.026, 1.634, -5.527) ( 5.62, 5.35, 10.28) +181: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) +181: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) +181: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) +181: torsion ( -0.113, 0.216, 3.410) ( -0.113, 0.216, 3.410) ( 0.00, 0.00, 0.00) +181: oop ( 0.933, 1.474, -5.351) ( 0.867, 1.376, -4.724) ( 6.12, 6.66, 11.72) +181: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) +181: electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) +181: 21 ( 0.043, 0.049, -0.100) ( 0.045, 0.051, -0.100) ( 0.01, 0.01, 0.01) +181: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) +181: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) +181: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) +181: torsion ( 0.131, 0.198, 0.029) ( 0.131, 0.198, 0.029) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) +181: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) -181: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) -181: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) -181: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) -181: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) +181: 22 ( -0.097, 0.001, -0.021) ( -0.097, 0.002, -0.017) ( 0.01, 0.00, 0.01) +181: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) +181: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) +181: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) +181: torsion ( 0.253, -0.745, -0.255) ( 0.253, -0.745, -0.255) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) +181: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) -181: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) -179: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) +181: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) +183: 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) +183: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) +183: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) +183: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) +183: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) +183: electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) +183: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) +183: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) +183: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) +183: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) +183: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) +183: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) +183: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) +183: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) +183: electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) +183: 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) +183: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) +183: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) +183: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) +183: electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) +183: 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) +183: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) +183: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) +183: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) +183: electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) +183: 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) +183: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) +183: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) +183: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) +183: electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00) +183: 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) +183: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) +183: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) +183: electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) +183: ok 4 # gradients +183: ok 5 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) 179: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) 179: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) @@ -51413,7 +53861,7 @@ 179: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) 179: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) 179: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) @@ -51429,7 +53877,7 @@ 179: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) 179: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) 179: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) @@ -51450,51 +53898,132 @@ 179: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) 179: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) 179: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) -181: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) -181: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) -181: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) +181: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) +181: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) +181: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) -181: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) -181: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) -181: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) -181: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) +181: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) +181: electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) +181: 24 ( 0.041, 0.038, -0.066) ( 0.041, 0.040, -0.065) ( 0.00, 0.01, 0.01) +181: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) +181: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) +181: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) +181: torsion ( 0.220, 0.007, -0.016) ( 0.220, 0.007, -0.016) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) +181: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) -181: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) -181: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) -181: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) -181: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) +181: 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) +181: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) +181: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) +181: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) +181: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 ( 1.237, -0.464, 0.129) ( 1.240, -0.447, 0.209) ( 0.28, 0.80, 1.04) -181: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) -181: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) -181: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) -181: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) -181: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) -181: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) -181: electro ( -0.621, 0.690, 0.148) ( -0.621, 0.690, 0.148) ( 0.00, 0.00, 0.00) -181: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) -181: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) -181: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) -181: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) -181: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) +181: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) +181: electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) +181: 26 ( -0.052, -0.091, -0.008) ( -0.051, -0.090, -0.005) ( 0.00, 0.01, 0.00) +181: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) +181: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) +181: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) +181: torsion ( -0.517, 0.425, 0.276) ( -0.517, 0.425, 0.276) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 28 ( 0.896, -0.479, -0.925) ( 0.900, -0.477, -0.920) ( 0.38, 0.08, 0.45) -181: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) -181: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) -181: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) -181: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) +181: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) +181: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) +181: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) +181: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) +181: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) +181: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) +181: electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) +181: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) +181: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) +181: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) +181: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) +181: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) +183: 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) +183: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) +183: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) +183: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) +183: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) +183: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) +183: electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00) +183: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) +183: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) +183: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) +183: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) +183: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) +183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) +183: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) +183: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) +183: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) +183: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) +183: electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00) +183: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) +183: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) +183: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) +183: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) +183: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) +183: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) +183: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35) +183: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) +183: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) +183: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) +183: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) +183: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) +183: electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00) +183: 6 ( 2.555, -2.666, 4.624) ( 2.560, -2.683, 4.614) ( 0.20, 0.63, 0.20) +183: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) +183: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) +183: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) +183: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) +183: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) +183: electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00) +183: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) +183: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) +183: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) +183: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) +183: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) +183: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) +183: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) +183: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) +183: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) +183: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) +183: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) +183: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 6 # gradients +183: ok 7 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- 179: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) 179: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) 179: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) @@ -51539,51 +54068,51 @@ 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) 179: electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) -181: electro ( -2.324, -0.193, -0.270) ( -2.323, -0.193, -0.270) ( 0.00, 0.00, 0.00) -181: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) -181: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) -181: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) -181: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) -181: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) -181: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) -181: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) -181: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) -181: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) 181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) -181: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) -181: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) -181: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) -181: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) +181: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) +181: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) +181: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) +181: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) +181: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) +181: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) -181: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) -181: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) -181: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) -181: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) +181: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) +181: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) +181: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) +181: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) +181: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) +181: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) -181: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) -181: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) -181: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) -181: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) +181: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) +181: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) +181: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) +181: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) +181: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) -181: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) -181: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) -181: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) +181: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) +181: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) +181: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) +181: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) +181: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) +181: electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) +181: 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) +181: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) +181: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) +181: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) +181: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) +181: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) +181: electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) +181: 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) +181: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) +181: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) +181: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) 179: 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) 179: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) 179: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) @@ -51617,6 +54146,123 @@ 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- +183: 1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43) +183: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) +183: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) +183: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) +183: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) +183: electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) +183: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) +183: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) +183: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) +183: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) +183: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) +183: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) +183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) +183: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) +183: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) +183: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) +183: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) +183: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) +183: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) +183: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) +183: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) +183: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) +183: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) +183: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) +183: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) +183: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) +183: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) +183: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) +183: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) +183: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) +183: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) +183: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) +183: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) +183: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) +183: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) +183: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) +183: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) +183: electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) +183: 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) +183: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) +183: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) +183: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) +183: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) +183: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) +183: electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) +183: ok 8 # gradients +183: ok 9 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +181: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) +181: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) +181: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) +181: electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) +181: 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) +181: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) +181: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) +181: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) +181: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) +181: electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) +181: 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) +181: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) +181: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) +181: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) +181: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) +181: electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) +181: 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) +181: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) +181: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) +181: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) +181: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) +181: electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) +181: 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) +181: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) +181: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) +181: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) +181: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) +181: electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) +181: 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) +181: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) +181: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) +181: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) +181: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) +181: electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) 179: 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) 179: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) 179: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) @@ -51661,95 +54307,83 @@ 179: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) 179: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) 179: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) -181: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) -181: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) -181: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) -181: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) -181: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) -181: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) -181: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) -181: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) -181: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) -181: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) -181: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) -181: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) -181: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) -181: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) -181: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) -181: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) -181: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 39 ( 0.197, 1.934, -0.224) ( 0.197, 1.941, -0.201) ( 0.01, 0.38, 0.52) -181: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) -181: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) -181: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) -181: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) -181: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) -181: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) -181: electro ( 0.875, -0.697, 0.340) ( 0.875, -0.697, 0.340) ( 0.00, 0.00, 0.00) -181: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) -181: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) -181: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) -181: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) -181: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) -181: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) -181: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) -181: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) -181: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) -181: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) -181: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) -181: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) -181: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) +181: 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) +181: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) +181: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) +181: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) +181: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) -181: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) -181: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) -181: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) -181: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) +181: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) +181: electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) +181: 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) +181: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) +181: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) +181: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) +181: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) -181: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) -181: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) -181: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) -181: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) +181: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) +181: electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) +181: 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) +181: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) +181: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) +181: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) +181: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) -181: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) -181: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) -181: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) -181: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) +181: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) +181: electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) +181: ok 24 # gradients +181: ok 25 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +183: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) +183: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) +183: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) +183: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) +183: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) +183: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) +183: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) +183: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) +183: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) +183: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) +183: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) +183: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) +183: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) +183: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) +183: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) +183: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) +183: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) +183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) +183: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) +183: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) +183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) +183: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) +183: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 179: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) 179: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) 179: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) @@ -51795,6 +54429,95 @@ 179: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) 179: electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) 179: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) +181: 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) +181: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) +181: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) +181: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) +181: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) +181: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) +181: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) +181: electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) +181: 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) +181: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) +181: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) +181: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) +181: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) +181: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) +181: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) +181: electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) +181: 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) +181: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) +181: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) +181: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) +181: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) +181: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) +181: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) +181: electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) +181: 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) +181: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) +181: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) +181: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) +181: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) +181: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) +181: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) +181: electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) +181: 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) +181: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) +181: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) +181: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) +181: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) +181: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) +181: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) +181: electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) +181: 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) +181: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) +181: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) +181: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) +183: torsion ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) +183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) +183: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) +183: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) +183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) +183: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) +183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) +183: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) +183: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) +183: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) +183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) +183: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) +183: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) +183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) +183: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) +183: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) 179: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) 179: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) 179: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) @@ -51840,51 +54563,75 @@ 179: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) 179: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) 179: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) +183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) +183: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) +183: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) +183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) +183: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) +183: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) +183: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 10 # gradients +183: ok 11 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +181: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) +181: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) +181: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) +181: electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) +181: 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) +181: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) +181: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) +181: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) +181: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) -181: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) -181: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) -181: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) -181: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) -181: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) -181: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) -181: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) -181: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) +181: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) +181: electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) +181: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) +181: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) +181: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) +181: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) +181: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) +181: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) -181: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) -181: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) -181: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) -181: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) +181: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) +181: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) +181: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) +181: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) +181: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) +181: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) -181: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) -181: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) -181: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) -181: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) -181: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) -181: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) -181: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) -181: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) +181: 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) +181: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) +181: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) +181: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) +181: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) -181: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) +181: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) +181: electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) +181: 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) +181: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) +181: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) +181: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) +181: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) +181: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) +181: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) +181: electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) +181: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) 179: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) 179: electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) 179: 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) @@ -51929,6 +54676,95 @@ 179: electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) 179: 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) 179: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) +183: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) +183: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) +183: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) +183: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) +183: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) +183: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) +183: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) +183: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) +183: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) +183: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) +183: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) +183: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) +183: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) +183: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) +183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) +183: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) +183: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) +183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) +183: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) +183: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) +181: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) +181: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) +181: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) +181: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) +181: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) +181: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) +181: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) +181: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) +181: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) +181: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) +181: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) +181: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) +181: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) +181: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) +181: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) +181: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) +181: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) +181: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) +181: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) +181: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) +181: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) +181: electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) +181: 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) +181: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) +181: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) +181: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) +181: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) +181: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) 179: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) 179: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) 179: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) @@ -51974,6 +54810,119 @@ 179: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) 179: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) +183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) +183: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) +183: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) +183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) +183: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) +183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) +183: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) +183: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) +183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) +183: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) +183: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) +183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) +183: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) +183: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) +181: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) +181: electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) +181: 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) +181: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) +181: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) +181: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) +181: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) +181: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) +181: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) +181: electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) +181: 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) +181: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) +181: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) +181: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) +181: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) +181: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) +181: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) +181: electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) +181: 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) +181: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) +181: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) +181: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) +181: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) +181: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) +181: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) +181: electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) +181: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) +181: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) +181: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) +181: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) +181: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) +181: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) +181: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) +181: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) +181: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) +181: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) +181: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) +181: electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) +181: 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) +181: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) +183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) +183: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) +183: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) +183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) +183: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) +183: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) +183: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 12 # gradients +183: ok 13 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- 179: electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) 179: 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) 179: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) @@ -52019,6 +54968,52 @@ 179: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) 179: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) 179: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) +17: /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr +181: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) +181: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) +181: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) +181: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) +181: electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) +181: 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) +181: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) +181: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) +181: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) +181: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) +181: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) +181: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) +181: electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) +181: 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) +181: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) +181: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) +181: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) +181: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) +181: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) +181: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) +181: electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) +181: 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) +181: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) +181: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) +181: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) +181: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) +181: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) +181: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) +181: electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) +181: 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) +181: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) +181: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) +181: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) +181: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) +181: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) +181: electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) +181: 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) +181: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) +181: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) +181: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) +181: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) +181: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) 179: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) @@ -52056,6 +55051,140 @@ 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- +183: 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) +183: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) +183: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) +183: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) +183: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) +183: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) +183: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) +183: electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00) +183: 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87) +183: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) +183: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) +183: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) +183: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) +183: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) +183: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) +183: electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00) +183: 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02) +183: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) +183: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) +183: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) +183: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) +183: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) +183: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) +183: electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) +183: 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48) +183: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) +183: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) +183: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) +183: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) +183: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) +183: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) +183: electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00) +183: 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61) +183: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) +183: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) +183: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) +183: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) +183: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) +183: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) +183: electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00) +183: 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34) +183: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) +183: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) +183: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) +181: electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) +181: 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) +181: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) +181: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) +181: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) +181: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) +181: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) +181: electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) +181: 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) +181: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) +181: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) +181: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) +181: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) +181: electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) +181: 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) +181: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) +181: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) +181: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) +181: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) +181: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) +181: electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) +181: 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) +181: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) +181: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) +181: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) +181: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) +181: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) +181: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) +181: electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) +181: 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) +181: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) +181: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) +181: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) +181: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) +181: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) +181: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) +181: electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) +181: 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) +181: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) +181: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) +181: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) +183: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) +183: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) +183: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) +183: electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) +183: 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30) +183: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) +183: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) +183: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) +183: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) +183: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) +183: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) +183: electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00) +183: 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10) +183: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) +183: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) +183: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) +183: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) +183: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) +183: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00) +183: 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73) +183: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) +183: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) +183: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) +183: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) +183: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) +183: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) +183: electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00) +183: 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13) +183: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) +183: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) +183: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) +183: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) +183: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) +183: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) +183: electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00) +183: 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88) +183: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) +183: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) +183: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) +183: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) +183: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) +183: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) +183: electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00) +183: 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72) 179: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) 179: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) 179: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) @@ -52100,6 +55229,88 @@ 179: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) 179: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) 179: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) +181: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) +181: electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) +181: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) +181: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) +181: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) +181: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) +181: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) +181: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) +181: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) +181: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) +181: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) +181: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) +181: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) +181: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) +181: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 26 # gradients +181: ok 27 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +183: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) +183: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) +183: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) +183: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) +183: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) +183: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) +183: electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00) +183: 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41) +183: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) +183: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) +183: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) +183: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) +183: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) +183: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) +183: electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00) +183: 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05) +183: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) +183: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) +183: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) +183: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) +183: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) +183: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) +183: electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00) +183: 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88) +183: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) +183: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) +183: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) +183: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) +183: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) +183: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) +183: electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00) +183: 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61) +183: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) +183: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) +183: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) +183: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) +183: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) +183: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) +183: electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00) +183: 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35) +183: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) +183: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) +183: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) +183: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) +183: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) 179: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) 179: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) 179: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) @@ -52145,158 +55356,94 @@ 179: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) 179: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) 179: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) -181: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) -181: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) -181: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) -181: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) -181: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) -181: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) -181: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) -181: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) -181: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) -181: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) -181: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) -181: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) -181: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) -181: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) -181: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) -181: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) -181: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) -181: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) -181: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) -181: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) -181: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) -181: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) -181: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) -179/229 Test #17: test_builder_1 ................... Passed 340.56 sec -test 182 - Start 182: test_ffmmff94_4 - -182: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "4" -182: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -182: Environment variables: -182: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -182: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -182: Test timeout computed to be: 1500 -182: # Testing MMFF94 Force Field... -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) -181: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) -181: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) -181: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) -181: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) -181: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) -181: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) -181: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) -181: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) -181: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) -181: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) -181: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) -181: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) -181: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) -181: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) -181: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) -181: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) -181: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) -181: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) -181: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) -181: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) -181: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) -181: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) -182: ok 1 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : cudpas.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -182: 1 ( 0.007, -0.034, -0.015) ( 0.020, -0.030, -0.011) ( 0.01, 0.01, 0.01) -182: bond ( -0.627, 15.886, -4.916) ( -0.627, 15.888, -4.911) ( 0.02, 0.01, 0.10) -182: angle ( 0.285, -5.925, 1.613) ( 0.285, -5.923, 1.613) ( 0.00, 0.03, 0.02) -182: strbnd ( 0.281, -0.139, 0.833) ( 0.281, -0.139, 0.834) ( 0.00, 0.00, 0.06) -182: torsion ( 1.474, -0.034, -0.301) ( 1.475, -0.034, -0.301) ( 0.05, 0.00, 0.00) -182: oop ( -0.070, 0.000, 0.013) ( -0.058, 0.000, 0.010) ( 0.08, 0.00, 0.00) -182: vdw ( 0.215, -8.567, 1.182) ( 0.215, -8.567, 1.182) ( 0.00, 0.00, 0.00) -182: electro ( -1.551, -1.255, 1.561) ( -1.551, -1.255, 1.561) ( 0.00, 0.00, 0.00) -182: 2 ( 0.000, 0.058, 0.027) ( 0.024, 0.065, 0.030) ( 0.00, 0.04, 0.01) -182: bond ( -2.164, -2.951, -9.934) ( -2.163, -2.945, -9.929) ( 0.01, 0.20, 0.05) -182: angle ( -0.734, 3.034, -3.472) ( -0.734, 3.036, -3.470) ( 0.01, 0.06, 0.05) -182: strbnd ( -0.457, 4.090, -1.781) ( -0.457, 4.089, -1.781) ( 0.00, 0.01, 0.01) -182: torsion ( -0.364, 0.018, 0.072) ( -0.363, 0.018, 0.072) ( 0.04, 0.00, 0.00) -182: oop ( -0.132, -0.000, 0.028) ( -0.109, -0.000, 0.023) ( 0.29, 0.00, 0.01) -182: vdw ( 2.945, -6.240, 14.926) ( 2.945, -6.240, 14.926) ( 0.00, 0.00, 0.00) -182: electro ( 0.905, 2.108, 0.188) ( 0.905, 2.108, 0.188) ( 0.00, 0.00, 0.00) -182: 3 ( -0.013, -0.134, -0.004) ( -0.081, -0.127, 0.017) ( 0.09, 0.09, 0.01) -182: bond ( -2.856, 1.520, -14.141) ( -2.856, 1.526, -14.136) ( 0.01, 0.37, 0.04) -182: angle ( 0.155, 3.466, 1.738) ( 0.155, 3.468, 1.740) ( 0.00, 0.05, 0.09) -182: strbnd ( -0.578, -2.580, -2.569) ( -0.578, -2.580, -2.569) ( 0.00, 0.01, 0.00) -182: torsion ( 5.075, 0.158, -0.979) ( 5.077, 0.158, -0.979) ( 0.02, 0.00, 0.00) -182: oop ( 0.439, 0.006, -0.089) ( 0.369, 0.005, -0.074) ( 3.06, 0.00, 0.13) -182: vdw ( -0.451, 3.238, 15.457) ( -0.451, 3.238, 15.457) ( 0.00, 0.01, 0.00) -182: electro ( -1.798, -5.942, 0.580) ( -1.798, -5.942, 0.580) ( 0.00, 0.00, 0.00) -182: 4 ( 0.002, 0.065, -0.009) ( 0.146, 0.078, 0.012) ( 0.03, 0.08, 0.02) -182: bond ( 0.739, -9.087, 3.961) ( 0.739, -9.082, 3.966) ( 0.03, 0.05, 0.13) -182: angle ( 9.507, 2.833, 4.739) ( 9.507, 2.835, 4.740) ( 0.00, 0.07, 0.03) -182: strbnd ( -2.902, 7.782, -9.865) ( -2.902, 7.782, -9.865) ( 0.01, 0.00, 0.00) -182: torsion ( -1.466, -0.116, 0.262) ( -1.465, -0.116, 0.263) ( 0.07, 0.00, 0.00) -182: oop ( -0.861, -0.029, 0.012) ( -0.719, -0.023, 0.026) (12.21, 0.02, 0.02) -182: vdw ( -5.002, -2.445, -0.447) ( -5.002, -2.445, -0.447) ( 0.00, 0.01, 0.00) -182: electro ( -0.012, 1.128, 1.328) ( -0.012, 1.127, 1.328) ( 0.00, 0.00, 0.00) -182: 5 ( 0.005, -0.046, 0.001) ( -0.130, -0.039, 0.034) ( 0.07, 0.03, 0.00) -182: bond ( 3.837, -3.968, 21.878) ( 3.837, -3.963, 21.884) ( 0.01, 0.13, 0.03) -182: angle ( 0.847, -10.923, 3.951) ( 0.847, -10.921, 3.952) ( 0.01, 0.02, 0.05) -182: strbnd ( -1.746, 12.103, -11.050) ( -1.746, 12.103, -11.050) ( 0.01, 0.00, 0.01) -182: torsion ( -3.129, -0.067, 0.763) ( -3.128, -0.067, 0.763) ( 0.04, 0.00, 0.00) -182: oop ( 0.796, 0.002, -0.144) ( 0.659, 0.002, -0.119) (10.87, 0.00, 0.36) -182: vdw ( -1.003, 0.572, -15.165) ( -1.003, 0.573, -15.165) ( 0.00, 0.01, 0.00) -182: electro ( 0.403, 2.234, -0.231) ( 0.403, 2.234, -0.231) ( 0.00, 0.00, 0.00) -182: 6 ( -0.014, 0.019, -0.059) ( -0.034, 0.026, -0.048) ( 0.03, 0.01, 0.07) -182: bond ( 2.360, 2.726, 12.251) ( 2.360, 2.732, 12.256) ( 0.01, 0.21, 0.04) -182: angle ( -0.066, 1.649, -0.869) ( -0.066, 1.650, -0.868) ( 0.00, 0.11, 0.16) -182: strbnd ( 0.208, 6.438, 1.157) ( 0.208, 6.438, 1.157) ( 0.00, 0.01, 0.00) +181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) +181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) +181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) +181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) +181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) +181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) +181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) +181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) +181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) +181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) +181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) +181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) +181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) +181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) +181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) +181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) +181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) +181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) +181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) +181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) +181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) +181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) +181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) +181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) +181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) +181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) +181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) +181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) +181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) +181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) +181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) +181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) +181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) +181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) +181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) +181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) +181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) +181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) +181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) +181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) +181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) +181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) +181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) +181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) +183: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) +183: electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00) +183: 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73) +183: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) +183: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) +183: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) +183: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) +183: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) +183: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) +183: electro ( -0.059, 0.157, -0.040) ( -0.059, 0.157, -0.040) ( 0.00, 0.00, 0.00) +183: 19 ( -0.361, 0.252, -0.085) ( -0.352, 0.256, -0.053) ( 0.36, 0.11, 0.27) +183: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) +183: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) +183: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) +183: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) +183: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) +183: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) +183: electro ( -0.147, -0.161, -0.052) ( -0.147, -0.161, -0.052) ( 0.00, 0.00, 0.00) +183: 20 ( 0.033, 0.210, -0.198) ( 0.028, 0.218, -0.269) ( 0.01, 0.15, 1.41) +183: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) +183: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) +183: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) +183: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) +183: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) +183: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) +183: electro ( -0.159, -0.145, -0.065) ( -0.159, -0.145, -0.065) ( 0.00, 0.00, 0.00) +183: 21 ( 0.580, -0.053, -0.235) ( 0.591, -0.122, -0.471) ( 0.61, 0.37, 5.54) +183: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) +183: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) +183: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) +183: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) +183: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) +183: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) +183: electro ( -0.170, 0.037, 0.202) ( -0.170, 0.037, 0.202) ( 0.00, 0.00, 0.00) +183: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) +183: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) +183: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) +183: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) +183: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) +183: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) 179: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) 179: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) 179: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) @@ -52342,96 +55489,96 @@ 179: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) 179: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) 179: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -181: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) -181: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) -181: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) -181: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) -181: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) -181: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) -181: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) -181: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) -181: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) -181: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) -181: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) -181: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) -181: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) -181: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) -181: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) -181: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) -181: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) -181: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) -181: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) -181: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) -181: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) -181: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) +181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) +181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) +181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) +181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) +181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) +181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) +181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) +181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) +181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) +181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) +181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) +181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) +181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) +181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) +181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) +181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) +181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) +181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) +181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) +181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) +181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) +181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) +181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) +181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) +181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: torsion ( -0.540, 0.017, 0.090) ( -0.539, 0.017, 0.090) ( 0.06, 0.00, 0.00) -182: oop ( 0.087, -0.000, -0.019) ( 0.064, -0.000, -0.014) ( 0.19, 0.00, 0.01) -182: vdw ( -2.723, -10.804, -13.580) ( -2.723, -10.804, -13.580) ( 0.00, 0.00, 0.00) -182: electro ( 0.661, -0.008, 0.910) ( 0.661, -0.008, 0.910) ( 0.00, 0.00, 0.00) -182: 7 ( -0.000, -0.025, 0.003) ( 0.044, -0.019, -0.000) ( 0.00, 0.02, 0.00) -182: bond ( -0.276, 9.120, -8.956) ( -0.276, 9.125, -8.952) ( 0.01, 0.06, 0.04) -182: angle ( -2.902, 6.048, -7.259) ( -2.902, 6.049, -7.258) ( 0.00, 0.01, 0.01) -182: strbnd ( 4.031, -4.453, 22.176) ( 4.031, -4.453, 22.175) ( 0.00, 0.00, 0.00) -182: torsion ( 0.760, -0.466, -0.265) ( 0.760, -0.466, -0.265) ( 0.02, 0.00, 0.00) -182: oop ( -0.230, 0.002, 0.039) ( -0.186, 0.002, 0.031) ( 1.01, 0.00, 0.03) -182: vdw ( 1.328, -4.801, -4.259) ( 1.328, -4.800, -4.259) ( 0.00, 0.00, 0.00) -182: electro ( -2.711, -5.475, -1.472) ( -2.711, -5.475, -1.472) ( 0.00, 0.00, 0.00) -182: 8 ( -0.053, 0.027, -0.033) ( -0.216, -0.497, -0.226) ( 0.87, 1.39, 0.64) -182: bond ( -3.938, 9.942, -2.316) ( -3.934, 9.949, -2.315) ( 0.12, 0.07, 0.05) -182: angle ( -3.540, -17.066, -4.696) ( -3.538, -17.064, -4.695) ( 0.04, 0.01, 0.02) -182: strbnd ( 4.437, -1.012, 2.201) ( 4.437, -1.013, 2.201) ( 0.01, 0.09, 0.00) -182: torsion ( 2.311, -0.228, -0.758) ( 2.312, -0.228, -0.757) ( 0.01, 0.00, 0.04) -182: oop ( 1.408, 4.166, 1.238) ( 1.240, 3.633, 1.042) (11.95, 12.78, 15.83) -182: vdw ( -0.128, 4.264, 1.509) ( -0.128, 4.264, 1.509) ( 0.00, 0.00, 0.01) -182: electro ( -0.604, -0.039, 2.789) ( -0.604, -0.039, 2.789) ( 0.00, 0.00, 0.00) -182: 9 ( 0.038, -0.049, 0.024) ( 0.022, -0.042, 0.070) ( 0.06, 0.04, 0.11) -182: bond ( -6.811, -11.830, -2.866) ( -6.806, -11.826, -2.865) ( 0.08, 0.03, 0.04) -182: angle ( -5.541, 23.308, -2.368) ( -5.540, 23.310, -2.368) ( 0.01, 0.01, 0.01) -182: strbnd ( -9.346, -15.538, -3.964) ( -9.346, -15.538, -3.964) ( 0.00, 0.00, 0.00) -182: torsion ( -0.130, 0.142, -0.104) ( -0.130, 0.142, -0.103) ( 0.00, 0.00, 0.01) -182: oop ( 0.089, -0.009, -0.185) ( 0.068, -0.007, -0.140) ( 0.19, 0.00, 0.82) -182: vdw ( 4.010, 3.065, 1.034) ( 4.010, 3.065, 1.034) ( 0.00, 0.00, 0.00) -182: electro ( 17.767, 0.813, 8.478) ( 17.767, 0.813, 8.478) ( 0.00, 0.00, 0.00) -182: 10 ( -0.019, 0.024, -0.011) ( -0.016, 0.025, -0.010) ( 0.01, 0.00, 0.00) -182: bond ( -2.271, 0.707, -0.996) ( -2.268, 0.707, -0.996) ( 0.12, 0.02, 0.05) -182: angle ( -3.799, -14.334, -1.531) ( -3.799, -14.334, -1.531) ( 0.00, 0.00, 0.00) -182: strbnd ( -3.911, 0.756, -1.713) ( -3.911, 0.756, -1.713) ( 0.00, 0.01, 0.00) -182: torsion ( -1.084, 0.022, 2.483) ( -1.084, 0.022, 2.483) ( 0.00, 0.00, 0.01) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 12.753, 14.661, 1.096) ( 12.753, 14.662, 1.096) ( 0.00, 0.00, 0.00) -182: electro ( -1.708, -1.788, 0.651) ( -1.708, -1.788, 0.651) ( 0.00, 0.00, 0.00) -182: 11 ( 0.015, -0.026, 0.001) ( 0.771, 2.628, 0.451) ( 1.12, 6.89, 0.06) -182: bond ( 3.189, -2.270, -2.910) ( 3.195, -2.269, -2.901) ( 0.19, 0.03, 0.31) -182: angle (-10.982, 12.274, -10.144) (-10.980, 12.275, -10.142) ( 0.02, 0.01, 0.02) -182: strbnd ( 9.932, -4.142, 5.975) ( 9.932, -4.142, 5.974) ( 0.01, 0.00, 0.01) -182: torsion ( 1.366, 0.855, -1.969) ( 1.366, 0.855, -1.969) ( 0.00, 0.01, 0.00) -182: oop ( -4.523, -15.083, -2.694) ( -3.775, -12.431, -2.255) (16.55, 17.58, 16.29) -182: vdw ( -4.277, 7.452, 2.371) ( -4.277, 7.452, 2.371) ( 0.00, 0.00, 0.00) -182: electro ( 5.310, 0.888, 9.373) ( 5.310, 0.888, 9.373) ( 0.00, 0.00, 0.00) -182: 12 ( -0.011, 0.000, 0.007) ( -0.290, -1.084, -0.175) ( 0.29, 0.02, 0.14) +181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) +181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) +181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) +181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) +181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) +181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) +181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) +181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) +181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) +181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) +181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) +181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) +181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) +181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) +181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) +181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) +181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) +181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) +181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) +183: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) +183: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) +183: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) +183: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) +183: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) +183: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) +183: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) +183: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) +183: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) +183: electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00) +183: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) +183: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) +183: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) +183: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) +183: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) +183: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) +183: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) +183: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) +183: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) +183: electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) +183: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) +183: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) +183: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) +183: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) +183: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) +183: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) +183: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) +183: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) +183: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 179: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) 179: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) 179: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) @@ -52476,498 +55623,51 @@ 179: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) 179: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) 179: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) -181: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) -181: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) -181: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) -181: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) -181: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) -181: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) -181: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) -181: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) -181: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) -181: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) -181: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) -181: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) -181: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) -181: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) -181: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) -181: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) -181: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) -181: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) -181: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) -181: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) -181: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) -181: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) -181: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) -181: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) -181: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 74 ( 0.198, 2.184, -1.550) ( 0.200, 2.185, -1.547) ( 0.04, 0.04, 0.23) -181: bond ( -0.028, -0.019, -0.043) ( -0.027, -0.018, -0.040) ( 0.00, 0.00, 0.01) -181: angle ( 2.217, 0.907, -1.911) ( 2.217, 0.907, -1.911) ( 0.01, 0.00, 0.01) -181: strbnd ( 0.644, 0.343, 0.113) ( 0.644, 0.343, 0.113) ( 0.01, 0.00, 0.00) -181: torsion ( -0.820, 1.602, -0.191) ( -0.820, 1.602, -0.191) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.896, -0.668, 0.650) ( -1.896, -0.668, 0.650) ( 0.00, 0.00, 0.00) -181: electro ( 0.081, 0.018, -0.168) ( 0.081, 0.018, -0.168) ( 0.00, 0.00, 0.00) -181: ok 22 # gradients -181: ok 23 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ciprofloxacin.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -182: bond ( 10.583, -1.441, -7.782) ( 10.587, -1.441, -7.780) ( 0.04, 0.01, 0.03) -182: angle ( 6.221, -3.313, 9.078) ( 6.221, -3.312, 9.079) ( 0.01, 0.00, 0.01) -182: strbnd ( 0.003, -0.237, 0.497) ( 0.003, -0.237, 0.497) ( 0.00, 0.00, 0.00) -182: torsion ( -0.228, -0.717, -0.178) ( -0.228, -0.717, -0.178) ( 0.00, 0.00, 0.00) -182: oop ( 1.512, 5.503, 1.038) ( 1.228, 4.419, 0.853) (18.78, 19.70, 17.87) -182: vdw ( -3.491, 1.297, -0.137) ( -3.491, 1.297, -0.137) ( 0.00, 0.00, 0.00) -182: electro (-14.610, -1.093, -2.508) (-14.609, -1.093, -2.508) ( 0.00, 0.00, 0.00) -182: 13 ( -0.004, 0.006, -0.028) ( -0.292, -1.034, -0.161) ( 0.12, 0.58, 0.38) -182: bond ( -0.347, -2.236, 17.411) ( -0.347, -2.236, 17.418) ( 0.00, 0.01, 0.04) -182: angle ( 8.341, -2.202, -0.117) ( 8.342, -2.202, -0.117) ( 0.01, 0.01, 0.00) -182: strbnd ( 0.537, -0.164, -1.098) ( 0.537, -0.164, -1.098) ( 0.00, 0.00, 0.00) -182: torsion ( 0.007, 0.019, 0.003) ( 0.007, 0.019, 0.003) ( 0.00, 0.00, 0.00) -182: oop ( 1.643, 5.440, 0.731) ( 1.355, 4.400, 0.592) (17.57, 19.11, 10.18) -182: vdw ( -4.303, 6.079, -2.483) ( -4.303, 6.079, -2.483) ( 0.00, 0.00, 0.00) -182: electro ( -5.883, -6.929, -14.476) ( -5.883, -6.929, -14.476) ( 0.00, 0.00, 0.00) -182: 14 ( -0.006, 0.009, -0.025) ( -0.009, 0.010, -0.021) ( 0.00, 0.00, 0.01) -182: bond ( -0.262, 0.572, -1.210) ( -0.262, 0.573, -1.207) ( 0.00, 0.04, 0.25) -182: angle ( 0.025, 0.262, 0.119) ( 0.025, 0.263, 0.119) ( 0.00, 0.02, 0.00) -182: strbnd ( -0.068, -0.555, -0.311) ( -0.068, -0.555, -0.311) ( 0.00, 0.00, 0.00) -182: torsion ( -0.529, -0.000, 0.115) ( -0.529, -0.000, 0.115) ( 0.01, 0.00, 0.00) -182: oop ( 0.026, 0.000, -0.006) ( 0.022, 0.000, -0.005) ( 0.01, 0.00, 0.00) -182: vdw ( 0.090, -0.573, 0.418) ( 0.090, -0.573, 0.418) ( 0.00, 0.00, 0.00) -182: electro ( 0.711, 0.304, 0.851) ( 0.711, 0.304, 0.851) ( 0.00, 0.00, 0.00) -182: 15 ( 0.011, 0.025, 0.020) ( 0.026, 0.027, 0.019) ( 0.02, 0.00, 0.00) -182: bond ( -0.317, -1.110, -1.455) ( -0.317, -1.109, -1.453) ( 0.00, 0.12, 0.16) -182: angle ( 0.046, -0.282, 0.205) ( 0.046, -0.282, 0.205) ( 0.00, 0.01, 0.00) -182: strbnd ( -0.095, 0.271, -0.498) ( -0.095, 0.271, -0.498) ( 0.00, 0.00, 0.00) -182: torsion ( -1.381, 0.015, 0.290) ( -1.380, 0.015, 0.290) ( 0.02, 0.00, 0.00) -182: oop ( -0.079, 0.000, 0.017) ( -0.065, 0.000, 0.014) ( 0.11, 0.00, 0.01) -182: vdw ( -0.910, -2.950, 3.814) ( -0.910, -2.950, 3.814) ( 0.00, 0.00, 0.00) -182: electro ( 2.748, 4.081, -2.353) ( 2.748, 4.081, -2.353) ( 0.00, 0.00, 0.00) -182: 16 ( -0.000, -0.001, 0.020) ( 0.015, 0.001, 0.020) ( 0.00, 0.00, 0.00) -182: bond ( 0.218, 1.033, 1.174) ( 0.219, 1.034, 1.176) ( 0.00, 0.16, 0.18) -182: angle ( -0.076, 0.463, -0.393) ( -0.076, 0.463, -0.393) ( 0.00, 0.02, 0.01) -182: strbnd ( 0.016, -0.834, 0.057) ( 0.016, -0.834, 0.057) ( 0.00, 0.00, 0.00) -182: torsion ( -0.089, -0.002, 0.018) ( -0.089, -0.002, 0.018) ( 0.00, 0.00, 0.00) -182: oop ( -0.109, 0.000, 0.020) ( -0.094, 0.000, 0.017) ( 0.17, 0.00, 0.01) -182: vdw ( 0.013, -2.157, 0.235) ( 0.013, -2.157, 0.235) ( 0.00, 0.00, 0.00) -182: electro ( 0.026, 1.497, -1.090) ( 0.026, 1.496, -1.090) ( 0.00, 0.00, 0.00) -182: 17 ( -0.000, 0.006, -0.002) ( -0.000, 0.011, -0.001) ( 0.00, 0.00, 0.00) -182: bond ( -1.080, -6.670, 0.744) ( -1.080, -6.665, 0.744) ( 0.02, 0.08, 0.01) -182: angle ( 2.207, 0.691, 9.393) ( 2.207, 0.691, 9.393) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.344, -1.784, -0.047) ( -0.344, -1.784, -0.047) ( 0.00, 0.00, 0.00) -182: torsion ( -2.062, 0.385, 0.456) ( -2.062, 0.385, 0.456) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.933, -2.094, -5.972) ( 0.933, -2.094, -5.971) ( 0.00, 0.00, 0.00) -182: electro ( 0.346, 9.478, -4.577) ( 0.346, 9.478, -4.577) ( 0.00, 0.00, 0.00) -182: ok 2 # gradients -182: ok 3 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : fadvub.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -182: 1 ( 0.032, -0.022, -0.017) ( 0.040, -0.014, -0.012) ( 0.03, 0.02, 0.01) -182: bond ( 4.193, -0.133, 4.673) ( 4.200, -0.126, 4.676) ( 0.15, 0.09, 0.07) -182: angle (-17.099, -3.471, -8.358) (-17.096, -3.469, -8.356) ( 0.01, 0.07, 0.03) -182: strbnd ( 4.695, 5.793, 5.057) ( 4.694, 5.792, 5.057) ( 0.02, 0.01, 0.01) -182: torsion ( -0.415, -0.232, 3.381) ( -0.415, -0.232, 3.381) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.119, -2.488, -2.762) ( -0.119, -2.488, -2.762) ( 0.00, 0.00, 0.00) -182: electro ( 8.777, 0.508, -2.008) ( 8.777, 0.508, -2.008) ( 0.00, 0.00, 0.00) -182: 2 ( -0.013, 0.003, 0.000) ( -0.008, 0.006, 0.001) ( 0.01, 0.00, 0.00) -182: bond ( 1.103, -0.872, 0.032) ( 1.108, -0.869, 0.032) ( 0.43, 0.26, 0.00) -182: angle ( 5.971, 7.760, 4.115) ( 5.971, 7.760, 4.115) ( 0.00, 0.01, 0.02) -182: strbnd ( -1.798, 1.228, -0.204) ( -1.798, 1.228, -0.204) ( 0.00, 0.01, 0.00) -182: torsion ( -0.240, -0.377, -1.934) ( -0.240, -0.377, -1.934) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.447, -0.778, -4.529) ( -3.447, -0.778, -4.529) ( 0.00, 0.00, 0.00) -182: electro ( -1.601, -6.958, 2.522) ( -1.601, -6.958, 2.522) ( 0.00, 0.00, 0.00) -182: 3 ( -0.004, 0.032, 0.024) ( -0.000, 0.037, 0.026) ( 0.00, 0.02, 0.00) -182: bond ( 2.117, 3.479, 0.356) ( 2.120, 3.484, 0.357) ( 0.15, 0.14, 0.04) -182: angle ( 5.205, 1.489, 6.637) ( 5.206, 1.489, 6.638) ( 0.02, 0.02, 0.01) -182: strbnd ( 0.649, -4.129, -1.875) ( 0.649, -4.130, -1.875) ( 0.00, 0.01, 0.01) -182: torsion ( -1.574, 1.955, -4.025) ( -1.574, 1.955, -4.025) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -1.957, -2.115, -2.420) ( -1.957, -2.115, -2.420) ( 0.00, 0.00, 0.00) -182: electro ( -4.445, -0.646, 1.351) ( -4.445, -0.646, 1.351) ( 0.00, 0.00, 0.00) -182: 4 ( 0.013, 0.008, 0.009) ( 0.018, 0.014, 0.015) ( 0.01, 0.00, 0.01) -182: bond ( -4.350, -2.902, 1.332) ( -4.346, -2.898, 1.336) ( 0.09, 0.15, 0.33) -182: angle ( 2.535, 3.636, -0.898) ( 2.537, 3.638, -0.897) ( 0.07, 0.05, 0.15) -182: strbnd ( -0.741, -1.162, 0.765) ( -0.742, -1.163, 0.764) ( 0.06, 0.04, 0.04) -182: torsion ( 0.668, -0.672, 0.545) ( 0.668, -0.672, 0.545) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.251, 0.436, -2.285) ( 0.251, 0.436, -2.285) ( 0.00, 0.00, 0.00) -182: electro ( 1.651, 0.673, 0.551) ( 1.651, 0.673, 0.551) ( 0.00, 0.00, 0.00) -182: 5 ( -0.017, -0.028, -0.024) ( -0.011, -0.023, -0.020) ( 0.01, 0.01, 0.01) -182: bond ( -5.276, 10.539, 0.735) ( -5.272, 10.543, 0.738) ( 0.08, 0.04, 0.23) -182: angle ( 5.214, -11.328, 4.079) ( 5.216, -11.326, 4.081) ( 0.04, 0.02, 0.05) -182: strbnd ( 0.208, 1.026, -1.791) ( 0.207, 1.025, -1.792) ( 0.01, 0.09, 0.06) -182: torsion ( 1.012, 1.023, -1.293) ( 1.012, 1.023, -1.293) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.996, -2.526, -2.331) ( -3.996, -2.526, -2.331) ( 0.00, 0.00, 0.00) -182: electro ( 2.822, 1.238, 0.577) ( 2.822, 1.238, 0.577) ( 0.00, 0.00, 0.00) -182: 6 ( 0.047, 0.015, -0.035) ( 0.053, 0.020, -0.030) ( 0.03, 0.01, 0.02) -182: bond ( 3.643, -8.573, -2.156) ( 3.647, -8.569, -2.152) ( 0.12, 0.05, 0.18) -182: angle ( -3.553, 12.963, -7.820) ( -3.551, 12.965, -7.818) ( 0.05, 0.02, 0.03) -182: strbnd ( 3.941, -0.711, 4.570) ( 3.941, -0.712, 4.569) ( 0.01, 0.05, 0.02) -182: torsion ( -0.466, -2.160, 2.319) ( -0.466, -2.160, 2.319) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.518, -1.505, 3.052) ( -3.518, -1.505, 3.052) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 7 ( 0.020, 0.062, -0.058) ( -0.071, 0.288, -0.172) ( 0.18, 1.40, 0.66) -182: bond ( 11.219, 18.634, 3.192) ( 11.222, 18.638, 3.196) ( 0.03, 0.02, 0.12) -182: angle ( -2.190, -11.744, 1.811) ( -2.188, -11.742, 1.813) ( 0.09, 0.02, 0.12) -182: strbnd ( -6.827, -7.330, -8.396) ( -6.828, -7.331, -8.397) ( 0.01, 0.01, 0.01) -182: torsion ( -2.070, 0.870, 0.194) ( -2.070, 0.870, 0.194) ( 0.00, 0.00, 0.00) -182: oop ( 1.043, -2.385, 1.346) ( 0.948, -2.164, 1.226) ( 9.15, 9.24, 8.89) -182: vdw ( -0.143, 1.896, 2.023) ( -0.143, 1.896, 2.023) ( 0.00, 0.00, 0.00) -182: electro ( -1.011, 0.120, -0.229) ( -1.011, 0.120, -0.229) ( 0.00, 0.00, 0.00) -182: 8 ( -0.037, -0.036, 0.030) ( -0.030, -0.029, 0.037) ( 0.03, 0.02, 0.02) -182: bond ( 31.436, -5.462, -8.582) ( 31.441, -5.456, -8.577) ( 0.02, 0.09, 0.06) -182: angle ( 24.318, 2.673, -13.460) ( 24.320, 2.675, -13.458) ( 0.01, 0.08, 0.02) -182: strbnd ( -3.349, 3.958, 4.185) ( -3.349, 3.958, 4.185) ( 0.01, 0.01, 0.01) -182: torsion ( 0.865, 0.668, -0.128) ( 0.865, 0.668, -0.128) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw (-15.296, -0.490, 6.181) (-15.295, -0.490, 6.182) ( 0.00, 0.00, 0.00) -182: electro (-38.012, -1.383, 11.833) (-38.012, -1.383, 11.833) ( 0.00, 0.01, 0.00) -182: 9 ( -0.084, 0.011, 0.103) ( 0.977, -2.037, 1.266) ( 8.96, 2.15, 12.00) -182: bond (-24.944, 7.709, 33.079) (-24.940, 7.712, 33.088) ( 0.01, 0.04, 0.03) -182: angle (-17.079, 0.187, 13.198) (-17.077, 0.188, 13.199) ( 0.01, 0.02, 0.01) -182: strbnd ( 11.466, -5.334, -19.281) ( 11.465, -5.335, -19.282) ( 0.01, 0.01, 0.01) -182: torsion ( 0.142, -0.694, -0.397) ( 0.142, -0.694, -0.396) ( 0.00, 0.00, 0.00) -182: oop ( -4.647, 9.685, -5.474) ( -3.590, 7.635, -4.320) (22.74, 21.18, 21.08) -182: vdw ( 6.485, -1.479, -2.117) ( 6.485, -1.479, -2.117) ( 0.00, 0.00, 0.00) -182: electro ( 28.493, -10.064, -18.905) ( 28.493, -10.064, -18.904) ( 0.00, 0.00, 0.00) -182: 10 ( 0.052, -0.027, -0.107) ( -0.475, 0.999, -0.671) ( 2.75, 2.73, 6.04) -182: bond ( 7.223, -4.901, -15.530) ( 7.224, -4.900, -15.524) ( 0.02, 0.01, 0.04) -182: angle ( -0.823, 0.087, -0.410) ( -0.822, 0.087, -0.410) ( 0.06, 0.00, 0.00) -182: strbnd ( -5.921, 2.262, 9.306) ( -5.920, 2.262, 9.306) ( 0.00, 0.00, 0.00) -182: torsion ( -0.293, 0.686, -0.353) ( -0.293, 0.686, -0.353) ( 0.00, 0.00, 0.00) -182: oop ( 1.878, -3.841, 2.086) ( 1.349, -2.816, 1.517) (28.20, 26.69, 27.32) -182: vdw ( 10.301, 3.828, 1.517) ( 10.301, 3.828, 1.517) ( 0.00, 0.00, 0.00) -182: electro (-12.313, 1.852, 3.276) (-12.313, 1.852, 3.276) ( 0.00, 0.00, 0.00) -182: 11 ( 0.001, -0.001, -0.007) ( -0.428, 0.808, -0.467) ( 0.06, 0.12, 0.34) -182: bond ( -5.364, -10.247, -12.843) ( -5.364, -10.244, -12.839) ( 0.01, 0.02, 0.03) -182: angle ( 17.615, 2.690, -9.506) ( 17.616, 2.690, -9.506) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.975, 4.889, 8.707) ( -0.975, 4.889, 8.707) ( 0.01, 0.00, 0.00) -182: torsion ( 0.208, -0.464, 0.284) ( 0.208, -0.464, 0.284) ( 0.00, 0.00, 0.00) -182: oop ( 1.725, -3.462, 2.041) ( 1.294, -2.654, 1.578) (24.99, 23.32, 22.72) -182: vdw ( 20.549, 2.004, -4.094) ( 20.550, 2.004, -4.094) ( 0.00, 0.00, 0.00) -182: electro (-33.756, 4.588, 15.404) (-33.756, 4.588, 15.404) ( 0.00, 0.00, 0.00) -182: 12 ( -0.014, -0.020, -0.003) ( -0.011, -0.018, -0.003) ( 0.00, 0.00, 0.00) -182: bond ( -2.108, -1.364, 0.667) ( -2.104, -1.362, 0.667) ( 0.15, 0.09, 0.02) -182: angle ( 1.431, -3.486, -2.605) ( 1.431, -3.486, -2.605) ( 0.00, 0.01, 0.01) -182: strbnd ( -0.286, -0.078, 0.143) ( -0.286, -0.077, 0.143) ( 0.00, 0.00, 0.00) -182: torsion ( 1.600, -1.233, 2.529) ( 1.600, -1.233, 2.529) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.031, -0.022, -0.112) ( -0.031, -0.022, -0.112) ( 0.00, 0.00, 0.00) -182: electro ( -0.620, 6.163, -0.625) ( -0.620, 6.163, -0.625) ( 0.00, 0.00, 0.00) -182: 13 ( -0.027, 0.011, -0.004) ( -0.024, 0.012, -0.004) ( 0.01, 0.00, 0.00) -182: bond ( 0.777, -0.529, 0.119) ( 0.779, -0.528, 0.119) ( 0.18, 0.06, 0.00) -182: angle ( -0.885, -1.096, 0.925) ( -0.884, -1.096, 0.926) ( 0.01, 0.03, 0.04) -182: strbnd ( -1.504, 0.684, -0.090) ( -1.504, 0.684, -0.090) ( 0.00, 0.00, 0.00) -182: torsion ( -0.038, -0.109, -0.234) ( -0.038, -0.109, -0.234) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.623, 1.061, -0.724) ( 1.623, 1.061, -0.724) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 14 ( -0.007, -0.027, -0.010) ( -0.006, -0.024, -0.009) ( 0.00, 0.01, 0.00) -182: bond ( 0.115, 1.126, 0.629) ( 0.115, 1.129, 0.630) ( 0.00, 0.23, 0.05) -182: angle ( -0.934, -0.881, 1.748) ( -0.934, -0.881, 1.748) ( 0.05, 0.01, 0.02) -182: strbnd ( -0.363, -1.245, -0.504) ( -0.363, -1.245, -0.504) ( 0.00, 0.00, 0.00) -182: torsion ( -0.233, 0.175, -0.272) ( -0.233, 0.175, -0.272) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.409, 0.798, -1.611) ( 1.409, 0.798, -1.611) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 15 ( -0.001, -0.003, -0.008) ( -0.000, -0.002, -0.004) ( 0.00, 0.00, 0.00) -182: bond ( -0.078, 0.087, -0.487) ( -0.077, 0.087, -0.484) ( 0.00, 0.00, 0.16) -182: angle ( -0.356, -1.049, -0.131) ( -0.355, -1.048, -0.131) ( 0.02, 0.04, 0.00) -182: strbnd ( -0.107, -0.325, 1.008) ( -0.107, -0.325, 1.008) ( 0.00, 0.00, 0.00) -182: torsion ( -0.227, 0.446, 0.116) ( -0.227, 0.446, 0.116) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.767, 0.838, -0.514) ( 0.767, 0.839, -0.514) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( -0.007, 0.000, 0.002) ( -0.004, 0.001, 0.003) ( 0.00, 0.00, 0.00) -182: bond ( 0.169, -0.061, 0.004) ( 0.172, -0.060, 0.004) ( 0.05, 0.00, 0.00) -182: angle ( 1.751, 5.151, 2.051) ( 1.751, 5.151, 2.052) ( 0.00, 0.01, 0.03) -182: strbnd ( -0.007, 0.573, -0.048) ( -0.007, 0.573, -0.048) ( 0.00, 0.00, 0.00) -182: torsion ( -0.110, -0.369, -0.744) ( -0.110, -0.369, -0.744) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -1.811, -5.293, -1.262) ( -1.811, -5.293, -1.262) ( 0.00, 0.00, 0.01) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 17 ( -0.003, -0.013, 0.004) ( -0.001, -0.011, 0.005) ( 0.00, 0.00, 0.00) -182: bond ( 1.206, 1.529, -0.696) ( 1.207, 1.530, -0.695) ( 0.10, 0.12, 0.03) -182: angle ( -0.729, -0.235, -1.783) ( -0.729, -0.235, -1.782) ( 0.02, 0.01, 0.03) -182: strbnd ( -0.850, -0.116, 0.251) ( -0.850, -0.116, 0.251) ( 0.00, 0.00, 0.00) -182: torsion ( 0.296, 0.197, 0.948) ( 0.296, 0.197, 0.948) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.074, -1.387, 1.283) ( 0.074, -1.387, 1.284) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( -0.002, -0.011, 0.015) ( -0.001, -0.009, 0.017) ( 0.00, 0.00, 0.00) -182: bond ( -0.434, -2.155, 1.394) ( -0.434, -2.153, 1.395) ( 0.00, 0.11, 0.07) -182: angle ( 1.665, -1.741, -2.169) ( 1.666, -1.741, -2.169) ( 0.03, 0.01, 0.02) -182: strbnd ( 0.479, 0.577, -0.839) ( 0.479, 0.577, -0.839) ( 0.00, 0.00, 0.00) -182: torsion ( 0.578, -0.321, -0.316) ( 0.578, -0.321, -0.316) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.290, 3.630, 1.944) ( -2.290, 3.630, 1.945) ( 0.00, 0.00, 0.01) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( -0.048, -0.003, 0.010) ( -0.045, -0.002, 0.010) ( 0.02, 0.00, 0.00) -182: bond ( 3.011, -0.074, -0.795) ( 3.014, -0.074, -0.795) ( 0.10, 0.00, 0.02) -182: angle ( 0.861, 0.161, 3.246) ( 0.861, 0.162, 3.247) ( 0.00, 0.01, 0.02) -182: strbnd ( -1.180, -0.479, 0.265) ( -1.180, -0.479, 0.265) ( 0.00, 0.00, 0.00) -182: torsion ( -0.346, 0.357, -1.346) ( -0.346, 0.357, -1.346) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.394, 0.033, -1.359) ( -2.394, 0.033, -1.359) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( -0.003, -0.042, 0.032) ( -0.002, -0.039, 0.034) ( 0.00, 0.01, 0.00) -182: bond ( -0.042, 1.240, -0.654) ( -0.042, 1.243, -0.653) ( 0.00, 0.21, 0.05) -182: angle ( -0.781, -1.615, -3.020) ( -0.780, -1.614, -3.020) ( 0.04, 0.01, 0.02) -182: strbnd ( -0.130, 0.941, 1.010) ( -0.130, 0.941, 1.010) ( 0.00, 0.00, 0.00) -182: torsion ( 0.609, 0.345, 0.616) ( 0.609, 0.345, 0.616) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.342, -0.953, 2.080) ( 0.342, -0.953, 2.080) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.012, 0.012, -0.003) ( 0.014, 0.013, -0.002) ( 0.00, 0.00, 0.00) -182: bond (-16.919, -7.195, -8.595) (-16.917, -7.195, -8.594) ( 0.02, 0.01, 0.01) -182: angle ( -8.625, 3.959, 13.661) ( -8.625, 3.959, 13.662) ( 0.00, 0.01, 0.00) -182: strbnd ( 0.614, -0.231, -0.297) ( 0.614, -0.231, -0.297) ( 0.00, 0.00, 0.00) -182: torsion ( -0.035, -0.717, 0.668) ( -0.035, -0.717, 0.668) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -6.207, 2.647, 6.206) ( -6.207, 2.647, 6.206) ( 0.00, 0.00, 0.00) -182: electro ( 31.183, 1.549, -11.648) ( 31.183, 1.549, -11.648) ( 0.00, 0.01, 0.00) -182: 22 ( 0.006, 0.001, -0.013) ( 0.008, 0.003, -0.011) ( 0.00, 0.00, 0.00) -182: bond ( -4.934, -3.520, 6.017) ( -4.932, -3.519, 6.019) ( 0.03, 0.02, 0.04) -182: angle ( -3.213, 0.593, -2.286) ( -3.213, 0.593, -2.286) ( 0.01, 0.03, 0.01) -182: strbnd ( 1.267, -0.292, -1.268) ( 1.267, -0.292, -1.268) ( 0.00, 0.00, 0.00) -182: torsion ( -0.847, 0.124, -0.622) ( -0.847, 0.124, -0.622) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.353, 0.460, 0.417) ( -0.353, 0.460, 0.417) ( 0.00, 0.00, 0.00) -182: electro ( 8.086, 2.636, -2.271) ( 8.086, 2.636, -2.271) ( 0.00, 0.00, 0.00) -182: 23 ( 0.007, 0.003, -0.009) ( 0.008, 0.006, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( -1.822, 3.586, -1.944) ( -1.821, 3.589, -1.943) ( 0.04, 0.08, 0.04) -182: angle (-10.320, -4.719, 0.955) (-10.319, -4.719, 0.956) ( 0.01, 0.00, 0.04) -182: strbnd ( 0.722, -0.493, -0.668) ( 0.722, -0.493, -0.668) ( 0.00, 0.00, 0.00) -182: torsion ( 0.917, 0.500, 0.064) ( 0.917, 0.500, 0.064) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.240, 1.405, 1.413) ( -0.240, 1.405, 1.413) ( 0.00, 0.00, 0.00) -182: electro ( 10.749, -0.275, 0.171) ( 10.749, -0.275, 0.171) ( 0.00, 0.00, 0.00) -182: ok 4 # gradients -182: ok 5 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : fiybiy.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -182: 1 ( -0.037, 0.000, -0.051) ( -0.039, 0.006, -0.047) ( 0.01, 0.00, 0.02) -182: bond ( 7.810, -1.840, 7.980) ( 7.815, -1.832, 7.984) ( 0.05, 0.48, 0.05) -182: angle ( -4.687, -2.600, -7.659) ( -4.685, -2.598, -7.656) ( 0.05, 0.09, 0.03) -182: strbnd ( 1.520, -7.648, 19.637) ( 1.519, -7.649, 19.636) ( 0.05, 0.01, 0.00) -182: torsion ( 0.281, -0.182, -0.226) ( 0.281, -0.182, -0.226) ( 0.00, 0.00, 0.00) -182: oop ( 0.047, 0.028, 0.008) ( 0.040, 0.024, 0.006) ( 0.04, 0.01, 0.00) -182: vdw ( -0.861, -7.381, 0.991) ( -0.861, -7.381, 0.991) ( 0.00, 0.00, 0.01) -182: electro ( -4.147, 19.624, -20.782) ( -4.147, 19.624, -20.782) ( 0.00, 0.00, 0.00) -182: 2 ( 0.015, -0.021, -0.013) ( 0.016, -0.015, -0.011) ( 0.00, 0.01, 0.00) -182: bond ( 0.188, -1.235, -0.576) ( 0.188, -1.229, -0.574) ( 0.00, 0.51, 0.08) -182: angle ( 2.833, -2.246, 5.734) ( 2.833, -2.246, 5.734) ( 0.02, 0.01, 0.01) -182: strbnd ( 0.058, -0.206, 0.531) ( 0.058, -0.206, 0.531) ( 0.00, 0.00, 0.00) -182: torsion ( -0.582, -0.145, 0.120) ( -0.582, -0.145, 0.120) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.490, -0.763, -6.600) ( -2.490, -0.763, -6.600) ( 0.00, 0.00, 0.00) -182: electro ( 0.009, 4.575, 0.778) ( 0.009, 4.575, 0.778) ( 0.00, 0.00, 0.00) -182: 3 ( -0.083, 0.019, -0.119) ( -0.123, 0.094, -0.069) ( 0.34, 0.14, 0.60) -182: bond ( -1.055, 0.134, -1.295) ( -1.051, 0.134, -1.289) ( 0.35, 0.00, 0.43) -182: angle ( -0.395, -0.549, 0.265) ( -0.395, -0.548, 0.265) ( 0.02, 0.03, 0.01) -182: strbnd ( -4.612, 1.446, -7.083) ( -4.612, 1.446, -7.083) ( 0.00, 0.00, 0.00) -182: torsion ( -0.187, 0.312, 0.185) ( -0.187, 0.312, 0.185) ( 0.00, 0.00, 0.00) -182: oop ( 0.225, -0.371, -0.222) ( 0.180, -0.296, -0.178) ( 1.01, 2.75, 0.99) -182: vdw ( -0.123, 0.138, -0.190) ( -0.123, 0.138, -0.190) ( 0.00, 0.00, 0.00) -182: electro ( 6.064, -1.092, 8.221) ( 6.064, -1.092, 8.221) ( 0.00, 0.00, 0.00) -182: 4 ( -0.072, -0.017, -0.030) ( -0.094, 0.028, -0.000) ( 0.16, 0.08, 0.09) -182: bond ( -0.836, -8.517, 13.382) ( -0.832, -8.516, 13.384) ( 0.33, 0.01, 0.02) -182: angle ( 7.130, 8.296, -11.537) ( 7.131, 8.297, -11.535) ( 0.00, 0.01, 0.01) -182: strbnd ( -2.982, -0.215, -2.921) ( -2.982, -0.215, -2.921) ( 0.00, 0.00, 0.01) -182: torsion ( 0.423, 0.846, -0.211) ( 0.423, 0.846, -0.211) ( 0.00, 0.01, 0.00) -182: oop ( 0.186, -0.302, -0.180) ( 0.159, -0.259, -0.154) ( 0.49, 1.29, 0.46) -182: vdw ( -2.535, 5.528, -3.997) ( -2.535, 5.528, -3.997) ( 0.00, 0.00, 0.00) -182: electro ( -1.458, -5.655, 5.433) ( -1.458, -5.655, 5.433) ( 0.00, 0.00, 0.00) -182: 5 ( 0.010, 0.036, -0.046) ( -0.018, 0.093, -0.011) ( 0.03, 0.20, 0.16) -182: bond ( -5.684, 0.935, 3.018) ( -5.681, 0.938, 3.021) ( 0.04, 0.31, 0.10) -182: angle ( 19.037, 0.921, 3.045) ( 19.039, 0.921, 3.046) ( 0.01, 0.05, 0.03) -182: strbnd ( -4.528, 0.738, 3.763) ( -4.528, 0.738, 3.763) ( 0.01, 0.01, 0.00) -182: torsion ( 0.060, 0.659, 0.624) ( 0.060, 0.659, 0.624) ( 0.00, 0.00, 0.00) -182: oop ( 0.189, -0.311, -0.184) ( 0.157, -0.258, -0.153) ( 0.60, 1.64, 0.57) -182: vdw (-16.349, -10.170, -11.577) (-16.349, -10.170, -11.576) ( 0.00, 0.00, 0.00) -182: electro ( 7.284, 7.264, 1.264) ( 7.284, 7.264, 1.264) ( 0.00, 0.00, 0.00) -182: 6 ( -0.067, 0.088, 0.083) ( -0.052, 0.101, 0.090) ( 0.10, 0.11, 0.06) -182: bond ( -0.701, -2.222, 11.603) ( -0.699, -2.218, 11.607) ( 0.11, 0.18, 0.03) -182: angle ( -0.364, -2.925, 13.817) ( -0.363, -2.923, 13.819) ( 0.02, 0.05, 0.01) -182: strbnd ( 0.639, 2.955, -12.934) ( 0.639, 2.955, -12.935) ( 0.00, 0.00, 0.00) -182: torsion ( 2.329, 1.562, 0.380) ( 2.330, 1.562, 0.380) ( 0.03, 0.02, 0.00) -182: oop ( -0.074, -0.043, -0.014) ( -0.062, -0.036, -0.012) ( 0.09, 0.03, 0.00) -182: vdw ( -1.895, 0.720, -12.746) ( -1.895, 0.720, -12.746) ( 0.00, 0.00, 0.00) -182: electro ( -0.002, 0.041, -0.023) ( -0.002, 0.041, -0.023) ( 0.00, 0.00, 0.00) -182: 7 ( 0.013, -0.054, 0.044) ( 0.021, -0.046, 0.052) ( 0.01, 0.04, 0.03) -182: bond ( -7.170, 10.526, 6.570) ( -7.169, 10.530, 6.576) ( 0.02, 0.04, 0.08) -182: angle ( 2.588, -3.055, -4.852) ( 2.588, -3.053, -4.850) ( 0.02, 0.04, 0.03) -182: strbnd ( -1.496, 3.392, -2.547) ( -1.496, 3.392, -2.547) ( 0.00, 0.00, 0.01) -182: torsion ( -1.418, -0.816, -0.200) ( -1.417, -0.816, -0.200) ( 0.07, 0.03, 0.00) -182: oop ( -0.027, -0.014, -0.002) ( -0.022, -0.012, -0.002) ( 0.01, 0.00, 0.00) -182: vdw ( 6.692, -9.975, -2.511) ( 6.692, -9.975, -2.511) ( 0.00, 0.00, 0.01) -182: electro ( 0.844, -0.112, 3.586) ( 0.844, -0.112, 3.586) ( 0.00, 0.00, 0.00) -182: 8 ( -0.029, 0.068, -0.054) ( -0.019, 0.078, -0.046) ( 0.03, 0.07, 0.04) -182: bond ( -5.733, 10.916, -5.111) ( -5.731, 10.920, -5.106) ( 0.03, 0.04, 0.10) -182: angle ( -0.069, 0.148, -0.147) ( -0.069, 0.149, -0.145) ( 0.00, 0.02, 0.02) -182: strbnd ( 0.254, -0.317, -0.321) ( 0.254, -0.317, -0.321) ( 0.00, 0.00, 0.01) -182: torsion ( -0.506, -0.295, -0.082) ( -0.505, -0.294, -0.082) ( 0.05, 0.01, 0.00) -182: oop ( -0.039, -0.023, -0.006) ( -0.033, -0.019, -0.005) ( 0.03, 0.01, 0.00) -182: vdw ( 5.846, -11.080, 5.290) ( 5.846, -11.080, 5.290) ( 0.00, 0.00, 0.00) -182: electro ( 0.218, 0.720, 0.323) ( 0.218, 0.720, 0.323) ( 0.00, 0.00, 0.00) -182: 9 ( -0.014, 0.016, -0.063) ( 0.004, 0.030, -0.053) ( 0.02, 0.02, 0.06) -182: bond ( 0.583, 2.170, -13.287) ( 0.585, 2.174, -13.282) ( 0.09, 0.18, 0.04) -182: angle ( 0.007, -0.113, 0.340) ( 0.007, -0.112, 0.341) ( 0.00, 0.01, 0.06) -182: strbnd ( 0.032, -0.099, 0.170) ( 0.032, -0.099, 0.170) ( 0.00, 0.00, 0.00) -182: torsion ( -0.193, -0.115, -0.023) ( -0.192, -0.114, -0.023) ( 0.02, 0.00, 0.00) -182: oop ( -0.086, -0.051, -0.013) ( -0.072, -0.043, -0.011) ( 0.13, 0.04, 0.00) -182: vdw ( -0.816, -2.222, 14.046) ( -0.816, -2.222, 14.046) ( 0.00, 0.00, 0.00) -182: electro ( 0.459, 0.446, -1.294) ( 0.459, 0.446, -1.294) ( 0.00, 0.00, 0.00) -182: 10 ( 0.012, -0.026, 0.043) ( 0.023, -0.017, 0.051) ( 0.01, 0.03, 0.03) -182: bond ( 6.512, -8.973, -7.628) ( 6.514, -8.969, -7.623) ( 0.03, 0.05, 0.07) -182: angle ( 0.058, -0.079, -0.055) ( 0.058, -0.078, -0.054) ( 0.00, 0.01, 0.01) -182: strbnd ( -0.185, 0.392, -0.179) ( -0.185, 0.392, -0.179) ( 0.00, 0.00, 0.00) -182: torsion ( -0.572, -0.345, -0.095) ( -0.571, -0.345, -0.095) ( 0.05, 0.01, 0.00) -182: oop ( -0.040, -0.024, -0.007) ( -0.032, -0.020, -0.005) ( 0.03, 0.01, 0.00) -182: vdw ( -6.571, 9.136, 7.766) ( -6.571, 9.136, 7.766) ( 0.00, 0.00, 0.00) -182: electro ( 0.809, -0.133, 0.241) ( 0.809, -0.133, 0.241) ( 0.00, 0.00, 0.00) -182: 11 ( 0.067, -0.113, -0.076) ( 0.083, -0.099, -0.068) ( 0.11, 0.16, 0.06) -182: bond ( 6.849, -12.437, 4.398) ( 6.851, -12.433, 4.404) ( 0.02, 0.03, 0.12) -182: angle ( -2.678, 5.816, -4.951) ( -2.677, 5.818, -4.949) ( 0.02, 0.02, 0.03) -182: strbnd ( 2.697, -3.157, -4.284) ( 2.697, -3.158, -4.284) ( 0.00, 0.00, 0.00) -182: torsion ( -1.703, -1.064, -0.247) ( -1.702, -1.063, -0.247) ( 0.06, 0.03, 0.00) -182: oop ( -0.078, -0.050, -0.010) ( -0.065, -0.042, -0.009) ( 0.10, 0.04, 0.00) -182: vdw ( -5.728, 10.270, 1.476) ( -5.728, 10.270, 1.476) ( 0.00, 0.00, 0.01) -182: electro ( 0.708, 0.510, 3.541) ( 0.708, 0.510, 3.542) ( 0.00, 0.00, 0.00) -182: 12 ( 0.104, -0.040, 0.163) ( 0.215, -0.206, 0.071) ( 1.16, 0.66, 1.49) -182: bond ( 13.123, 9.974, -3.258) ( 13.130, 9.977, -3.250) ( 0.05, 0.02, 0.25) -182: angle (-14.649, 0.422, 3.858) (-14.647, 0.423, 3.860) ( 0.02, 0.06, 0.05) -182: strbnd ( 6.144, 3.136, 1.986) ( 6.144, 3.135, 1.985) ( 0.01, 0.02, 0.05) -182: torsion ( 0.114, -1.966, -1.386) ( 0.114, -1.966, -1.386) ( 0.00, 0.01, 0.00) -182: oop ( -0.600, 0.982, 0.585) ( -0.496, 0.813, 0.485) ( 6.21, 16.58, 5.91) -182: vdw ( -6.672, 1.688, -4.514) ( -6.672, 1.688, -4.514) ( 0.00, 0.00, 0.00) -182: electro ( 2.643, -14.275, 2.893) ( 2.643, -14.275, 2.893) ( 0.00, 0.00, 0.00) -182: 13 ( 0.040, -0.004, 0.029) ( 0.046, 0.002, 0.035) ( 0.02, 0.00, 0.02) -182: bond ( -2.991, 1.047, -11.722) ( -2.987, 1.051, -11.718) ( 0.13, 0.39, 0.04) -182: angle ( -2.018, 2.285, 8.597) ( -2.016, 2.287, 8.599) ( 0.11, 0.09, 0.02) -182: strbnd ( 2.619, -2.990, 4.758) ( 2.618, -2.991, 4.758) ( 0.04, 0.03, 0.02) -182: torsion ( -0.041, -0.092, 0.175) ( -0.041, -0.092, 0.175) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 14.014, 8.530, 0.129) ( 14.014, 8.530, 0.129) ( 0.00, 0.00, 0.00) -182: electro (-11.542, -8.783, -1.908) (-11.542, -8.783, -1.908) ( 0.00, 0.00, 0.00) -182: 14 ( 0.024, -0.010, 0.034) ( 0.029, -0.005, 0.040) ( 0.01, 0.00, 0.02) -182: bond ( -4.655, 3.822, -2.177) ( -4.651, 3.826, -2.172) ( 0.08, 0.10, 0.21) -182: angle ( -4.059, -1.702, -4.245) ( -4.057, -1.700, -4.243) ( 0.05, 0.12, 0.05) -182: strbnd ( 2.089, 1.563, 0.776) ( 2.088, 1.562, 0.776) ( 0.05, 0.07, 0.03) -182: torsion ( 0.938, 1.048, 1.864) ( 0.938, 1.048, 1.864) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.794, -3.935, 2.717) ( 3.794, -3.935, 2.717) ( 0.00, 0.00, 0.00) -182: electro ( 1.918, -0.806, 1.098) ( 1.918, -0.806, 1.098) ( 0.00, 0.00, 0.00) -182: 15 ( -0.042, -0.017, 0.014) ( -0.037, -0.011, 0.020) ( 0.02, 0.01, 0.01) -182: bond ( -6.167, -3.752, 0.389) ( -6.163, -3.748, 0.393) ( 0.07, 0.11, 0.18) -182: angle ( 3.378, 1.344, -4.652) ( 3.380, 1.345, -4.650) ( 0.06, 0.14, 0.04) -182: strbnd ( 0.915, 0.369, -0.380) ( 0.914, 0.369, -0.380) ( 0.08, 0.02, 0.02) -182: torsion ( 1.467, -0.659, 4.905) ( 1.467, -0.659, 4.905) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.366, 2.682, -0.248) ( 0.366, 2.682, -0.248) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( 0.001, -0.001, -0.009) ( -0.007, -0.004, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( -1.392, 1.999, 1.715) ( -1.392, 2.000, 1.716) ( 0.06, 0.08, 0.07) -182: angle ( -0.390, 1.079, -1.575) ( -0.390, 1.079, -1.575) ( 0.00, 0.02, 0.03) -182: strbnd ( 0.199, -0.272, -0.384) ( 0.199, -0.272, -0.384) ( 0.00, 0.00, 0.00) -182: torsion ( 0.947, 0.545, 0.133) ( 0.948, 0.545, 0.133) ( 0.02, 0.00, 0.00) -182: oop ( 0.050, 0.029, 0.007) ( 0.041, 0.024, 0.006) ( 0.04, 0.01, 0.00) -182: vdw ( 1.566, -2.362, 2.661) ( 1.566, -2.362, 2.662) ( 0.00, 0.00, 0.00) -182: electro ( -0.979, -1.018, -2.566) ( -0.979, -1.018, -2.566) ( 0.00, 0.00, 0.00) -182: 17 ( 0.013, -0.037, 0.011) ( 0.006, -0.039, 0.010) ( 0.01, 0.01, 0.00) -182: bond ( -1.079, 2.138, -1.059) ( -1.078, 2.140, -1.059) ( 0.06, 0.12, 0.06) -182: angle ( 0.033, -0.019, -0.072) ( 0.033, -0.019, -0.072) ( 0.00, 0.00, 0.00) -182: strbnd ( 0.329, -0.679, 0.351) ( 0.329, -0.679, 0.351) ( 0.00, 0.00, 0.00) -182: torsion ( 0.254, 0.148, 0.041) ( 0.254, 0.148, 0.041) ( 0.01, 0.00, 0.00) -182: oop ( 0.051, 0.029, 0.008) ( 0.042, 0.025, 0.007) ( 0.04, 0.01, 0.00) -182: vdw ( 0.321, -0.617, 0.307) ( 0.321, -0.617, 0.307) ( 0.00, 0.00, 0.00) -182: electro ( 0.104, -1.037, 0.435) ( 0.104, -1.037, 0.435) ( 0.00, 0.00, 0.00) -182: 18 ( -0.002, -0.001, 0.010) ( -0.012, -0.006, 0.011) ( 0.00, 0.00, 0.00) -182: bond ( 0.172, 0.436, -2.694) ( 0.172, 0.436, -2.691) ( 0.00, 0.00, 0.13) -182: angle ( 0.012, 0.006, 0.002) ( 0.012, 0.006, 0.002) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.076, -0.152, 0.941) ( -0.076, -0.152, 0.941) ( 0.00, 0.00, 0.00) -182: torsion ( 0.138, 0.082, 0.022) ( 0.138, 0.082, 0.022) ( 0.00, 0.00, 0.00) -182: oop ( 0.066, 0.040, 0.011) ( 0.055, 0.033, 0.009) ( 0.07, 0.03, 0.00) -182: vdw ( -0.039, -0.117, 0.755) ( -0.039, -0.117, 0.755) ( 0.00, 0.00, 0.00) -182: electro ( -0.275, -0.295, 0.974) ( -0.275, -0.295, 0.974) ( 0.00, 0.00, 0.00) -182: 19 ( -0.010, 0.002, 0.007) ( -0.018, -0.002, 0.007) ( 0.01, 0.00, 0.00) -182: bond ( 1.319, -1.740, -1.572) ( 1.320, -1.739, -1.570) ( 0.07, 0.09, 0.08) -182: angle ( -0.010, 0.055, -0.071) ( -0.010, 0.056, -0.070) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.440, 0.556, 0.528) ( -0.440, 0.556, 0.528) ( 0.00, 0.00, 0.00) -182: torsion ( 0.286, 0.174, 0.048) ( 0.286, 0.174, 0.048) ( 0.01, 0.00, 0.00) -182: oop ( 0.057, 0.035, 0.009) ( 0.048, 0.029, 0.008) ( 0.05, 0.02, 0.00) -182: vdw ( -0.364, 0.499, 0.452) ( -0.364, 0.499, 0.452) ( 0.00, 0.00, 0.00) -182: electro ( -0.858, 0.422, 0.612) ( -0.858, 0.422, 0.612) ( 0.00, 0.00, 0.00) -182: 20 ( -0.011, 0.019, -0.003) ( -0.022, 0.014, -0.004) ( 0.01, 0.01, 0.00) -182: bond ( 1.065, -1.923, 0.931) ( 1.066, -1.921, 0.932) ( 0.07, 0.13, 0.05) -182: angle ( 0.816, -0.719, -2.417) ( 0.816, -0.719, -2.416) ( 0.01, 0.00, 0.02) -182: strbnd ( -0.179, 0.321, -0.263) ( -0.179, 0.321, -0.263) ( 0.00, 0.00, 0.00) -182: torsion ( 1.157, 0.723, 0.167) ( 1.157, 0.723, 0.167) ( 0.02, 0.01, 0.00) -182: oop ( 0.072, 0.045, 0.011) ( 0.060, 0.037, 0.009) ( 0.09, 0.03, 0.00) -182: vdw ( -1.141, 1.967, 4.393) ( -1.141, 1.967, 4.393) ( 0.00, 0.00, 0.00) -182: electro ( -1.800, -0.394, -2.826) ( -1.800, -0.394, -2.826) ( 0.00, 0.00, 0.00) -182: 21 ( -0.002, -0.005, -0.023) ( -0.001, -0.004, -0.021) ( 0.00, 0.00, 0.01) -182: bond ( 1.444, -1.170, -2.502) ( 1.445, -1.169, -2.500) ( 0.05, 0.04, 0.09) -182: angle ( -2.245, -3.938, 0.544) ( -2.244, -3.937, 0.544) ( 0.02, 0.01, 0.01) -182: strbnd ( -0.862, 0.401, -0.476) ( -0.862, 0.401, -0.476) ( 0.00, 0.00, 0.00) -182: torsion ( -1.116, -0.117, -0.590) ( -1.116, -0.117, -0.590) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.776, 4.819, 3.001) ( 2.776, 4.819, 3.001) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 22 ( -0.015, 0.012, -0.030) ( -0.014, 0.013, -0.028) ( 0.00, 0.00, 0.01) -182: bond ( 0.154, -0.044, 0.213) ( 0.155, -0.044, 0.215) ( 0.02, 0.00, 0.05) -182: angle ( -3.150, 0.346, 2.340) ( -3.150, 0.346, 2.340) ( 0.01, 0.02, 0.01) -182: strbnd ( -1.019, 0.402, -1.027) ( -1.019, 0.402, -1.027) ( 0.00, 0.00, 0.00) -182: torsion ( 1.025, -0.593, -0.859) ( 1.025, -0.593, -0.859) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.975, -0.099, -0.696) ( 2.975, -0.099, -0.696) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 23 ( -0.002, -0.007, -0.010) ( -0.000, -0.006, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( -0.844, 0.674, 1.498) ( -0.843, 0.674, 1.500) ( 0.06, 0.03, 0.15) +181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) +181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) +181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) +181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) +181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) +181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) +181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) +181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) +181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) +181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) +181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) +181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) +181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) +181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) +181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) +181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) +181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) +181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) +181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) +181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) +181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) +181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) +181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) +181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) +181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) +181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) +181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) +181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) +181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) +181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) +181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) +181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) +181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) +181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) +181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) +181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) +181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) +181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) +181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) +181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) +181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) +181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) +181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) 179: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) 179: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) 179: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) @@ -53013,178 +55713,140 @@ 179: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -182: angle ( 0.780, 0.980, -0.002) ( 0.780, 0.980, -0.002) ( 0.03, 0.05, 0.00) -182: strbnd ( -0.246, 0.126, -0.182) ( -0.246, 0.126, -0.182) ( 0.00, 0.00, 0.00) -182: torsion ( -1.955, -0.263, -0.980) ( -1.955, -0.263, -0.980) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.263, -1.523, -0.342) ( 2.263, -1.523, -0.342) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 24 ( 0.008, -0.004, -0.001) ( 0.009, -0.001, -0.001) ( 0.00, 0.00, 0.00) -182: bond ( 0.400, -1.579, 0.234) ( 0.400, -1.576, 0.235) ( 0.01, 0.20, 0.00) -182: angle ( -0.974, 0.080, 2.199) ( -0.974, 0.080, 2.199) ( 0.05, 0.00, 0.02) -182: strbnd ( -0.565, 0.621, -0.074) ( -0.565, 0.621, -0.074) ( 0.00, 0.00, 0.00) -182: torsion ( -0.236, -0.429, -2.483) ( -0.236, -0.429, -2.483) ( 0.00, 0.00, 0.00) -182: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.383, 1.303, 0.122) ( 1.383, 1.303, 0.122) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 25 ( -0.003, 0.003, 0.000) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) -182: bond ( -0.527, 0.046, -0.630) ( -0.526, 0.046, -0.628) ( 0.07, 0.00, 0.13) -182: angle ( -0.726, -0.901, 0.541) ( -0.725, -0.901, 0.541) ( 0.02, 0.04, 0.01) -182: strbnd ( -0.277, -0.238, 0.153) ( -0.277, -0.238, 0.153) ( 0.00, 0.00, 0.00) -182: torsion ( 0.187, -0.339, -0.181) ( 0.187, -0.338, -0.181) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.340, 1.434, 0.118) ( 1.340, 1.434, 0.118) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 26 ( 0.006, -0.002, -0.020) ( 0.007, -0.001, -0.018) ( 0.00, 0.00, 0.01) -182: bond ( -0.838, 0.546, 1.494) ( -0.837, 0.547, 1.496) ( 0.06, 0.02, 0.16) -182: angle ( -0.275, -2.955, 0.926) ( -0.274, -2.954, 0.926) ( 0.01, 0.02, 0.01) -182: strbnd ( -0.022, -0.439, -0.536) ( -0.022, -0.439, -0.536) ( 0.00, 0.00, 0.00) -182: torsion ( -1.106, 1.318, -1.100) ( -1.106, 1.318, -1.100) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.246, 1.528, -0.804) ( 2.246, 1.528, -0.804) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: ok 6 # gradients -182: ok 7 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : fizgok.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -182: 1 ( 0.075, 0.147, -0.085) ( 0.082, 0.159, -0.080) ( 0.05, 0.19, 0.04) -182: bond ( -7.838, -3.903, -3.643) ( -7.834, -3.894, -3.639) ( 0.06, 0.21, 0.11) -182: angle ( 7.377, -14.044, 12.273) ( 7.380, -14.042, 12.275) ( 0.04, 0.02, 0.02) -182: strbnd ( 0.657, 1.642, -0.343) ( 0.656, 1.641, -0.344) ( 0.08, 0.06, 0.04) -182: torsion ( -0.045, 0.673, -0.372) ( -0.045, 0.673, -0.371) ( 0.00, 0.01, 0.00) -182: oop ( -0.007, -0.027, 0.009) ( -0.007, -0.024, 0.008) ( 0.00, 0.01, 0.00) -182: vdw ( -0.525, -6.965, 3.135) ( -0.525, -6.965, 3.135) ( 0.00, 0.00, 0.00) -182: electro ( 0.455, 22.771, -11.143) ( 0.455, 22.771, -11.143) ( 0.00, 0.00, 0.00) -182: 2 ( 1.636, -0.294, 0.523) ( 1.645, -0.288, 0.526) ( 0.60, 0.19, 0.15) -182: bond (-11.204, 8.407, 18.715) (-11.196, 8.408, 18.718) ( 0.07, 0.01, 0.02) -182: angle ( 0.078, 5.582, 5.314) ( 0.080, 5.582, 5.316) ( 0.01, 0.01, 0.04) -182: strbnd ( 14.683, -10.263, -21.918) ( 14.682, -10.263, -21.919) ( 0.01, 0.00, 0.00) -182: torsion ( 0.150, 0.067, -0.035) ( 0.150, 0.067, -0.035) ( 0.00, 0.00, 0.00) -182: oop ( -0.011, -0.041, 0.013) ( -0.010, -0.036, 0.012) ( 0.00, 0.02, 0.00) -182: vdw ( -1.009, -4.181, -1.167) ( -1.009, -4.181, -1.167) ( 0.00, 0.00, 0.00) -182: electro ( -1.053, 0.135, -0.399) ( -1.053, 0.135, -0.399) ( 0.00, 0.00, 0.00) -182: 3 ( -1.196, -0.099, -1.352) ( -1.194, -0.124, -1.338) ( 0.11, 0.25, 1.02) -182: bond ( -4.431, 5.571, 14.123) ( -4.424, 5.572, 14.127) ( 0.17, 0.01, 0.03) -182: angle ( 2.807, -2.317, -5.897) ( 2.808, -2.317, -5.895) ( 0.05, 0.01, 0.04) -182: strbnd ( -0.396, -3.222, -10.930) ( -0.396, -3.222, -10.931) ( 0.03, 0.00, 0.01) -182: torsion ( 0.009, 0.024, -0.016) ( 0.009, 0.024, -0.016) ( 0.00, 0.00, 0.00) -182: oop ( 0.040, 0.151, -0.046) ( 0.033, 0.124, -0.038) ( 0.03, 0.41, 0.04) -182: vdw ( -1.180, -0.564, -1.315) ( -1.180, -0.564, -1.315) ( 0.00, 0.00, 0.00) -182: electro ( 1.956, 0.259, 2.729) ( 1.956, 0.259, 2.729) ( 0.00, 0.00, 0.00) -182: 4 ( -0.453, 0.371, 0.817) ( -0.453, 0.347, 0.833) ( 0.03, 0.90, 1.31) -182: bond ( 11.836, -5.927, -8.661) ( 11.841, -5.926, -8.655) ( 0.04, 0.01, 0.08) -182: angle ( -4.489, 2.870, 4.414) ( -4.487, 2.870, 4.415) ( 0.05, 0.01, 0.03) -182: strbnd ( -9.187, 3.979, 4.504) ( -9.187, 3.979, 4.504) ( 0.01, 0.00, 0.01) -182: torsion ( -0.003, 0.015, 0.000) ( -0.003, 0.016, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( 0.040, 0.146, -0.047) ( 0.033, 0.121, -0.038) ( 0.03, 0.38, 0.04) -182: vdw ( -1.795, -0.128, -0.448) ( -1.795, -0.128, -0.448) ( 0.00, 0.00, 0.00) -182: electro ( 3.145, -0.584, 1.055) ( 3.145, -0.584, 1.055) ( 0.00, 0.00, 0.00) -182: 5 ( -0.041, 0.004, 0.038) ( -0.035, 0.010, 0.045) ( 0.02, 0.00, 0.03) -182: bond ( 13.675, -9.287, -16.484) ( 13.679, -9.286, -16.477) ( 0.03, 0.01, 0.04) -182: angle ( 6.589, 0.956, -3.854) ( 6.590, 0.957, -3.852) ( 0.03, 0.06, 0.04) -182: strbnd (-16.570, 11.056, 19.409) (-16.571, 11.055, 19.409) ( 0.01, 0.00, 0.00) -182: torsion ( 0.066, 0.138, 0.084) ( 0.066, 0.138, 0.084) ( 0.00, 0.01, 0.00) -182: oop ( -0.010, -0.039, 0.012) ( -0.009, -0.035, 0.011) ( 0.00, 0.02, 0.00) -182: vdw ( -3.074, -2.716, 1.743) ( -3.074, -2.716, 1.743) ( 0.00, 0.00, 0.00) -182: electro ( -0.716, -0.103, -0.873) ( -0.716, -0.103, -0.873) ( 0.00, 0.00, 0.00) -182: 6 ( 0.013, -0.004, -0.008) ( 0.016, 0.001, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( 11.948, -5.575, -8.525) ( 11.950, -5.574, -8.524) ( 0.01, 0.01, 0.01) -182: angle ( -0.801, -0.056, -1.086) ( -0.801, -0.057, -1.085) ( 0.01, 0.00, 0.03) -182: strbnd (-17.035, 8.265, 13.244) (-17.035, 8.265, 13.244) ( 0.00, 0.00, 0.00) -182: torsion ( -0.113, -0.440, 0.129) ( -0.113, -0.440, 0.129) ( 0.00, 0.01, 0.00) -182: oop ( -0.004, -0.017, 0.005) ( -0.003, -0.013, 0.004) ( 0.00, 0.01, 0.00) -182: vdw ( 5.058, -1.595, -0.879) ( 5.058, -1.595, -0.879) ( 0.00, 0.00, 0.00) -182: electro ( 0.961, -0.585, -2.896) ( 0.961, -0.585, -2.896) ( 0.00, 0.00, 0.00) -182: 7 ( 0.004, -0.006, -0.007) ( 0.009, 0.011, -0.010) ( 0.00, 0.01, 0.00) -182: bond ( -1.576, -0.689, -3.698) ( -1.575, -0.689, -3.696) ( 0.02, 0.00, 0.06) -182: angle ( -1.762, 0.781, 0.606) ( -1.762, 0.781, 0.606) ( 0.02, 0.00, 0.00) -182: strbnd ( 3.973, 2.058, 10.392) ( 3.974, 2.058, 10.392) ( 0.00, 0.00, 0.00) -182: torsion ( 0.002, 0.010, -0.003) ( 0.002, 0.010, -0.003) ( 0.00, 0.00, 0.00) -182: oop ( -0.021, -0.079, 0.024) ( -0.017, -0.062, 0.019) ( 0.01, 0.13, 0.01) -182: vdw ( -0.489, -2.014, -7.035) ( -0.489, -2.014, -7.035) ( 0.01, 0.00, 0.00) -182: electro ( -0.123, -0.073, -0.293) ( -0.123, -0.073, -0.293) ( 0.00, 0.00, 0.00) -182: 8 ( -0.014, 0.006, 0.005) ( -0.006, 0.023, 0.000) ( 0.01, 0.01, 0.00) -182: bond ( -3.952, 0.990, -0.369) ( -3.949, 0.990, -0.369) ( 0.06, 0.01, 0.00) -182: angle ( 0.055, -0.510, -1.957) ( 0.055, -0.510, -1.957) ( 0.00, 0.00, 0.02) -182: strbnd ( 10.930, -2.876, 0.597) ( 10.930, -2.875, 0.597) ( 0.00, 0.00, 0.00) -182: torsion ( 0.004, 0.013, -0.005) ( 0.004, 0.013, -0.005) ( 0.00, 0.00, 0.00) -182: oop ( -0.022, -0.078, 0.025) ( -0.017, -0.061, 0.019) ( 0.01, 0.13, 0.01) -182: vdw ( -6.710, 2.400, 1.731) ( -6.710, 2.400, 1.731) ( 0.00, 0.00, 0.01) -182: electro ( -0.319, 0.065, -0.017) ( -0.319, 0.065, -0.017) ( 0.00, 0.00, 0.00) -182: 9 ( 0.001, -0.005, -0.013) ( 0.003, 0.000, -0.012) ( 0.00, 0.00, 0.00) -182: bond ( -4.048, 5.770, 13.996) ( -4.048, 5.770, 13.999) ( 0.00, 0.01, 0.02) -182: angle ( -1.241, 0.257, -0.465) ( -1.241, 0.257, -0.465) ( 0.03, 0.00, 0.00) -182: strbnd ( 6.786, -8.639, -20.325) ( 6.786, -8.639, -20.325) ( 0.00, 0.00, 0.00) -182: torsion ( -0.124, -0.435, 0.144) ( -0.124, -0.435, 0.144) ( 0.00, 0.01, 0.00) -182: oop ( -0.005, -0.018, 0.006) ( -0.004, -0.013, 0.004) ( 0.00, 0.01, 0.00) -182: vdw ( 0.799, 1.425, 5.120) ( 0.799, 1.425, 5.120) ( 0.01, 0.00, 0.00) -182: electro ( -2.167, 1.634, 1.511) ( -2.167, 1.634, 1.511) ( 0.00, 0.00, 0.00) -182: 10 ( -0.041, -0.122, 0.031) ( -0.038, -0.116, 0.034) ( 0.01, 0.07, 0.01) -182: bond ( -3.216, -14.697, 5.117) ( -3.214, -14.692, 5.118) ( 0.06, 0.04, 0.02) -182: angle ( -7.773, 6.823, -8.945) ( -7.771, 6.824, -8.944) ( 0.02, 0.01, 0.01) -182: strbnd ( 6.282, 1.107, 3.899) ( 6.282, 1.107, 3.898) ( 0.01, 0.00, 0.01) -182: torsion ( 0.055, -0.068, 0.073) ( 0.055, -0.068, 0.073) ( 0.00, 0.00, 0.00) -182: oop ( 0.002, -0.001, -0.002) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) -182: vdw ( 2.079, 0.861, 1.042) ( 2.079, 0.861, 1.042) ( 0.00, 0.00, 0.00) -182: electro ( 2.530, 5.853, -1.152) ( 2.530, 5.853, -1.152) ( 0.00, 0.00, 0.00) -182: 11 ( -0.148, 0.096, -0.138) ( -0.138, 0.102, -0.133) ( 0.15, 0.06, 0.07) -182: bond ( -2.324, 11.771, -7.579) ( -2.317, 11.777, -7.575) ( 0.31, 0.05, 0.07) -182: angle ( -3.241, -6.144, 0.794) ( -3.239, -6.142, 0.795) ( 0.06, 0.04, 0.10) -182: strbnd ( 3.432, 4.890, -0.026) ( 3.432, 4.889, -0.026) ( 0.02, 0.02, 0.00) -182: torsion ( -0.002, 0.001, 0.002) ( -0.002, 0.001, 0.002) ( 0.00, 0.00, 0.00) -182: oop ( -0.006, 0.004, 0.007) ( -0.005, 0.003, 0.007) ( 0.00, 0.00, 0.00) -182: vdw ( 1.330, -2.187, 2.045) ( 1.330, -2.187, 2.045) ( 0.00, 0.01, 0.00) -182: electro ( 0.662, -8.239, 4.619) ( 0.662, -8.239, 4.619) ( 0.00, 0.00, 0.00) -182: 12 ( 0.104, -0.045, 0.088) ( 0.109, -0.043, 0.092) ( 0.05, 0.01, 0.04) -181: 1 ( -0.188, -0.096, -0.051) ( -0.199, -0.052, -0.005) ( 0.20, 0.42, 0.24) -181: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) -181: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) -181: strbnd ( -5.562, -3.003, -0.620) ( -5.562, -3.004, -0.620) ( 0.00, 0.02, 0.00) -181: torsion ( 0.209, -0.213, -0.135) ( 0.209, -0.213, -0.134) ( 0.00, 0.00, 0.01) -181: oop ( 0.102, -0.210, -0.295) ( 0.085, -0.175, -0.250) ( 0.17, 0.74, 1.31) -181: vdw ( -9.274, -5.085, -0.061) ( -9.274, -5.085, -0.061) ( 0.00, 0.00, 0.00) -181: electro ( 0.268, -0.021, 0.047) ( 0.268, -0.021, 0.047) ( 0.00, 0.00, 0.00) -181: 2 ( -0.463, 0.409, 1.503) ( -0.406, 0.355, 1.294) ( 2.62, 2.22, 13.86) -181: bond ( 5.859, -4.939, 3.180) ( 5.864, -4.931, 3.182) ( 0.09, 0.16, 0.04) -181: angle ( -5.582, 0.865, -2.937) ( -5.580, 0.867, -2.937) ( 0.03, 0.13, 0.01) -181: strbnd ( 3.439, -2.665, 1.582) ( 3.438, -2.666, 1.582) ( 0.02, 0.03, 0.00) -181: torsion ( -0.645, 0.747, 3.059) ( -0.645, 0.747, 3.060) ( 0.01, 0.01, 0.04) -181: oop ( -0.337, 0.427, 1.409) ( -0.287, 0.364, 1.198) ( 1.69, 2.70, 14.97) -181: vdw ( -3.802, 4.778, -4.508) ( -3.801, 4.778, -4.508) ( 0.01, 0.00, 0.00) -181: electro ( 0.606, 1.196, -0.282) ( 0.606, 1.196, -0.282) ( 0.00, 0.00, 0.00) -181: 3 ( 0.200, -0.018, -0.182) ( 0.192, -0.006, -0.027) ( 0.16, 0.02, 2.83) -181: bond ( 8.537, 8.504, 0.695) ( 8.543, 8.515, 0.695) ( 0.06, 0.14, 0.00) -181: angle (-28.587, -3.313, -5.216) (-28.584, -3.311, -5.216) ( 0.01, 0.05, 0.00) -181: strbnd ( 13.895, 1.569, 1.674) ( 13.894, 1.567, 1.674) ( 0.01, 0.12, 0.00) -181: torsion ( -0.070, 0.291, -0.883) ( -0.070, 0.291, -0.883) ( 0.00, 0.00, 0.04) -181: oop ( 0.085, -0.003, -0.855) ( 0.070, -0.003, -0.700) ( 0.13, 0.00, 13.23) -181: vdw ( -3.152, -1.167, -0.567) ( -3.152, -1.167, -0.567) ( 0.00, 0.00, 0.00) -181: electro ( 9.492, -5.898, 4.971) ( 9.492, -5.898, 4.971) ( 0.00, 0.00, 0.00) -181: 4 ( 0.068, 0.192, 0.159) ( 0.107, 0.130, -0.008) ( 0.27, 1.19, 2.64) -181: bond ( 5.784, 6.960, -1.839) ( 5.788, 6.969, -1.837) ( 0.07, 0.13, 0.11) -181: angle ( 0.982, -10.064, 4.762) ( 0.983, -10.062, 4.762) ( 0.17, 0.02, 0.00) -181: strbnd ( 2.113, 6.313, -2.390) ( 2.113, 6.312, -2.391) ( 0.01, 0.02, 0.01) -181: torsion ( 0.211, -0.053, -0.431) ( 0.211, -0.052, -0.430) ( 0.00, 0.00, 0.02) -181: oop ( -0.201, 0.426, 1.012) ( -0.167, 0.355, 0.843) ( 0.68, 3.05, 16.69) -181: vdw ( -0.575, -5.329, 2.147) ( -0.575, -5.329, 2.147) ( 0.00, 0.00, 0.00) -181: electro ( -8.246, 1.938, -3.102) ( -8.246, 1.938, -3.102) ( 0.00, 0.00, 0.00) -181: 5 ( -0.011, -0.146, -0.052) ( -0.021, -0.112, 0.008) ( 0.01, 0.49, 0.32) -181: bond ( 0.169, 6.053, -2.652) ( 0.169, 6.060, -2.651) ( 0.00, 0.13, 0.06) -181: angle ( -0.570, -0.029, -0.102) ( -0.569, -0.029, -0.102) ( 0.04, 0.00, 0.00) -181: strbnd ( -0.449, -0.737, 0.244) ( -0.449, -0.737, 0.244) ( 0.00, 0.00, 0.00) -181: torsion ( 0.351, -0.798, -1.802) ( 0.351, -0.798, -1.802) ( 0.00, 0.00, 0.00) -181: oop ( 0.063, -0.144, -0.325) ( 0.052, -0.118, -0.265) ( 0.07, 0.38, 1.92) -181: vdw ( -5.042, -4.784, 2.331) ( -5.041, -4.784, 2.331) ( 0.00, 0.00, 0.00) -181: electro ( 5.466, 0.293, 2.253) ( 5.466, 0.293, 2.253) ( 0.00, 0.00, 0.00) -181: 6 ( 0.048, -0.085, -0.062) ( 0.044, -0.054, 0.004) ( 0.02, 0.27, 0.41) -181: bond ( -0.057, 4.697, -1.723) ( -0.052, 4.701, -1.723) ( 0.03, 0.10, 0.04) -181: angle ( 6.722, 9.815, -3.104) ( 6.724, 9.816, -3.104) ( 0.03, 0.02, 0.00) -181: strbnd ( -8.096, -2.087, -0.459) ( -8.096, -2.087, -0.459) ( 0.00, 0.00, 0.00) +183: electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) +183: 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) +183: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) +183: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) +183: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) +183: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) +183: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) +183: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) +183: electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00) +183: 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97) +183: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) +183: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) +183: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) +183: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) +183: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) +183: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) +183: electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00) +183: 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46) +183: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) +183: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) +183: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) +183: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) +183: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) +183: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) +183: electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00) +183: 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56) +183: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) +183: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) +183: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) +183: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) +183: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) +183: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) +183: electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00) +183: 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20) +183: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) +183: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) +183: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) +183: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) +183: electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) +183: 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) +183: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) +183: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) +183: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) +181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) +181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) +181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) +181: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) +181: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) +181: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) +181: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) +181: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) +181: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) +181: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) +181: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) +181: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) +181: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) +181: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) +181: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) +181: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) +181: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) +181: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) +181: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) +181: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) +181: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) +181: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) +181: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) +181: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) +181: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) +181: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) +181: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) +181: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) +181: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) +181: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) +181: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) +181: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) +181: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) +181: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) +181: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) +181: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) +181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) +181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) +181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) +181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) +181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) +181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) +181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) +181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) +181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) +181: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) +181: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) +181: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) +181: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) +181: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) +181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) +181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) +181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) +181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) +181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) +181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) +181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) +181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) +181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) +181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) +181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) +181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) +181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) +181: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) +181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) +181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) +181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) +181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) +181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) 179: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) @@ -53230,139 +55892,50 @@ 179: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) 179: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) 179: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) -182: bond ( 2.062, -0.697, 1.813) ( 2.066, -0.696, 1.817) ( 0.24, 0.04, 0.21) -182: angle ( 4.094, 8.524, -1.388) ( 4.094, 8.525, -1.388) ( 0.00, 0.01, 0.00) -182: strbnd ( -2.194, 1.376, -2.250) ( -2.194, 1.376, -2.250) ( 0.00, 0.01, 0.00) -182: torsion ( 0.001, -0.001, -0.001) ( 0.001, -0.001, -0.001) ( 0.00, 0.00, 0.00) -182: oop ( 0.002, -0.002, -0.003) ( 0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) -182: vdw ( -4.811, 4.186, -5.523) ( -4.811, 4.186, -5.523) ( 0.00, 0.01, 0.00) -182: electro ( 0.951, -13.432, 7.439) ( 0.951, -13.432, 7.439) ( 0.00, 0.00, 0.00) -182: 13 ( 0.019, -0.062, 0.035) ( 0.022, -0.057, 0.038) ( 0.01, 0.03, 0.01) -182: bond ( -0.415, 6.996, -3.819) ( -0.413, 7.000, -3.818) ( 0.10, 0.06, 0.03) -182: angle ( 8.099, 0.357, 5.569) ( 8.100, 0.358, 5.570) ( 0.01, 0.02, 0.02) -182: strbnd ( -1.445, -0.164, -0.943) ( -1.445, -0.164, -0.943) ( 0.01, 0.00, 0.00) -182: torsion ( 0.096, 0.027, 0.051) ( 0.096, 0.027, 0.051) ( 0.00, 0.00, 0.00) -182: oop ( 0.002, -0.001, -0.003) ( 0.001, -0.001, -0.002) ( 0.00, 0.00, 0.00) -182: vdw ( -1.982, -2.198, -0.300) ( -1.982, -2.198, -0.300) ( 0.00, 0.00, 0.00) -182: electro ( -4.335, -5.079, -0.519) ( -4.335, -5.079, -0.519) ( 0.00, 0.00, 0.00) -182: 14 ( 0.006, 0.040, -0.035) ( 0.012, 0.045, -0.029) ( 0.00, 0.02, 0.02) -182: bond ( 2.536, -3.983, 3.794) ( 2.540, -3.979, 3.799) ( 0.17, 0.11, 0.12) -182: angle ( -4.065, 3.789, -4.804) ( -4.063, 3.791, -4.803) ( 0.05, 0.05, 0.04) -182: strbnd ( -0.833, 0.598, -0.890) ( -0.834, 0.596, -0.891) ( 0.05, 0.09, 0.05) -182: torsion ( -0.191, -0.892, 0.315) ( -0.191, -0.892, 0.315) ( 0.00, 0.01, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 6.216, 6.029, 1.376) ( 6.216, 6.029, 1.376) ( 0.00, 0.00, 0.00) -182: electro ( -3.657, -5.500, 0.174) ( -3.657, -5.500, 0.174) ( 0.00, 0.00, 0.00) -182: 15 ( -0.047, -0.022, 0.038) ( -0.042, -0.016, 0.044) ( 0.03, 0.01, 0.02) -182: bond ( -2.867, -2.743, -0.596) ( -2.863, -2.738, -0.591) ( 0.15, 0.16, 0.26) -182: angle ( 3.517, -2.080, 3.550) ( 3.519, -2.078, 3.552) ( 0.05, 0.09, 0.05) -182: strbnd ( 0.684, 0.667, 0.147) ( 0.683, 0.666, 0.146) ( 0.06, 0.04, 0.01) -182: torsion ( -1.441, 4.053, -3.064) ( -1.441, 4.053, -3.064) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.060, 0.081, 0.002) ( 0.060, 0.081, 0.002) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( -0.011, -0.078, 0.040) ( -0.010, -0.073, 0.042) ( 0.00, 0.05, 0.01) -182: bond ( -0.642, 8.502, -4.741) ( -0.642, 8.508, -4.739) ( 0.00, 0.07, 0.04) -182: angle ( -2.615, -0.955, -1.361) ( -2.614, -0.955, -1.360) ( 0.03, 0.02, 0.04) -182: strbnd ( 0.050, -9.018, 4.574) ( 0.050, -9.018, 4.574) ( 0.00, 0.00, 0.00) -182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.486, -1.486, 1.804) ( 1.486, -1.486, 1.804) ( 0.00, 0.00, 0.00) -182: electro ( 1.710, 2.879, -0.236) ( 1.710, 2.879, -0.236) ( 0.00, 0.00, 0.00) -182: 17 ( -0.005, 0.002, -0.011) ( -0.004, 0.003, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( -0.079, 0.242, 1.908) ( -0.079, 0.242, 1.911) ( 0.00, 0.00, 0.17) -182: angle ( -1.927, -2.302, 0.212) ( -1.927, -2.301, 0.212) ( 0.03, 0.03, 0.00) -182: strbnd ( 0.174, -0.470, 0.195) ( 0.174, -0.470, 0.195) ( 0.00, 0.00, 0.00) -182: torsion ( 0.269, -0.028, 0.015) ( 0.269, -0.028, 0.015) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.110, 0.259, 0.519) ( -0.110, 0.259, 0.520) ( 0.00, 0.00, 0.06) -181: oop ( 0.071, -0.161, -0.404) ( 0.060, -0.136, -0.340) ( 0.08, 0.40, 2.58) -181: vdw ( 1.049, -12.118, 4.931) ( 1.049, -12.118, 4.931) ( 0.03, 0.00, 0.00) -181: electro ( 0.469, -0.490, 0.178) ( 0.469, -0.490, 0.178) ( 0.00, 0.00, 0.00) -181: 7 ( -0.211, 0.490, 1.592) ( -0.170, 0.415, 1.339) ( 0.88, 3.66, 15.89) -181: bond ( 3.349, -0.633, 0.565) ( 3.354, -0.629, 0.566) ( 0.16, 0.29, 0.05) -181: angle ( -2.010, -5.848, 0.374) ( -2.008, -5.846, 0.374) ( 0.11, 0.04, 0.01) -181: strbnd ( -0.379, -1.736, 0.181) ( -0.380, -1.737, 0.181) ( 0.03, 0.03, 0.00) -181: torsion ( -0.325, 0.273, 1.507) ( -0.325, 0.273, 1.508) ( 0.00, 0.00, 0.09) -181: oop ( -0.205, 0.452, 1.462) ( -0.171, 0.371, 1.207) ( 0.71, 3.68, 17.45) -181: vdw ( -0.926, 8.721, -2.733) ( -0.925, 8.721, -2.733) ( 0.03, 0.00, 0.00) -181: electro ( 0.284, -0.738, 0.237) ( 0.284, -0.738, 0.237) ( 0.00, 0.00, 0.00) -181: 8 ( -0.038, -0.007, -0.024) ( -0.033, 0.006, -0.005) ( 0.02, 0.01, 0.05) -181: bond ( -2.335, 12.424, -4.470) ( -2.330, 12.429, -4.470) ( 0.23, 0.04, 0.02) -181: angle ( -1.627, -0.904, 0.021) ( -1.626, -0.902, 0.021) ( 0.10, 0.16, 0.00) -181: strbnd ( -5.052, -1.205, -0.263) ( -5.052, -1.206, -0.263) ( 0.00, 0.01, 0.00) -181: torsion ( -0.060, 0.134, 0.425) ( -0.060, 0.134, 0.426) ( 0.00, 0.00, 0.05) -181: oop ( 0.013, -0.035, -0.105) ( 0.011, -0.030, -0.088) ( 0.00, 0.02, 0.18) -181: vdw ( 6.553, -10.647, 4.170) ( 6.553, -10.647, 4.170) ( 0.00, 0.00, 0.00) -181: electro ( 2.471, 0.227, 0.198) ( 2.471, 0.227, 0.198) ( 0.00, 0.00, 0.00) -181: 9 ( 0.946, -1.368, -4.548) ( 0.837, -1.147, -3.903) (10.32, 16.19, 14.19) -181: bond ( 7.584, -6.522, 1.280) ( 7.590, -6.517, 1.281) ( 0.08, 0.07, 0.06) -181: angle ( -6.868, -3.074, 6.963) ( -6.866, -3.072, 6.964) ( 0.03, 0.07, 0.01) -181: strbnd ( -1.384, 3.697, -1.135) ( -1.385, 3.696, -1.136) ( 0.05, 0.02, 0.01) -181: torsion ( 0.914, -1.383, -5.636) ( 0.914, -1.383, -5.635) ( 0.00, 0.01, 0.01) -181: oop ( 0.745, -1.298, -3.922) ( 0.629, -1.083, -3.278) ( 8.65, 16.58, 16.41) -181: vdw ( -1.168, 4.392, -3.048) ( -1.168, 4.393, -3.048) ( 0.00, 0.00, 0.00) -181: electro ( 1.123, 2.820, 0.950) ( 1.123, 2.820, 0.950) ( 0.00, 0.00, 0.00) -181: 10 ( -0.051, -0.123, -0.257) ( -0.046, -0.109, -0.239) ( 0.02, 0.17, 0.44) -181: bond ( 2.250, -21.552, 7.812) ( 2.255, -21.547, 7.813) ( 0.22, 0.02, 0.01) -181: angle ( 0.157, 10.838, -3.791) ( 0.158, 10.840, -3.791) ( 0.02, 0.02, 0.01) -181: strbnd ( -4.774, 3.240, -1.394) ( -4.774, 3.239, -1.394) ( 0.00, 0.01, 0.00) -181: torsion ( -0.383, 0.976, 3.097) ( -0.383, 0.976, 3.098) ( 0.00, 0.02, 0.04) -181: oop ( 0.001, -0.020, -0.019) ( -0.000, -0.013, -0.004) ( 0.00, 0.01, 0.03) -181: vdw ( 1.632, 4.936, -5.898) ( 1.632, 4.937, -5.898) ( 0.01, 0.01, 0.00) -181: electro ( 1.066, 1.459, -0.063) ( 1.066, 1.459, -0.063) ( 0.00, 0.00, 0.00) -181: 11 ( -1.565, 1.497, -6.484) ( -1.426, 1.426, -5.566) ( 8.90, 4.71, 14.17) -181: bond (-16.382, -5.258, -0.908) (-16.377, -5.253, -0.907) ( 0.03, 0.09, 0.07) -181: angle (-11.115, 1.090, 2.569) (-11.112, 1.092, 2.569) ( 0.02, 0.19, 0.01) -181: strbnd ( 22.133, 1.950, 2.757) ( 22.132, 1.949, 2.757) ( 0.00, 0.03, 0.00) -181: torsion ( 0.030, -0.147, -1.459) ( 0.030, -0.146, -1.458) ( 0.00, 0.00, 0.07) -181: oop ( -1.363, 1.188, -6.786) ( -1.230, 1.111, -5.870) ( 9.71, 6.48, 13.50) -181: vdw ( 4.671, 2.284, -2.768) ( 4.672, 2.284, -2.768) ( 0.00, 0.00, 0.00) -181: electro ( 0.459, 0.390, 0.111) ( 0.459, 0.390, 0.111) ( 0.00, 0.00, 0.00) -181: 12 ( -0.002, 0.033, 0.022) ( 0.002, 0.028, -0.000) ( 0.00, 0.02, 0.05) -182: vdw ( 1.559, 2.559, -2.340) ( 1.559, 2.559, -2.340) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( -0.013, 0.008, -0.002) ( -0.010, 0.010, -0.001) ( 0.00, 0.00, 0.00) -182: bond ( 1.600, -0.952, -0.465) ( 1.603, -0.952, -0.465) ( 0.15, 0.08, 0.01) -182: angle ( -1.585, -2.541, -0.266) ( -1.585, -2.540, -0.265) ( 0.01, 0.02, 0.01) -182: strbnd ( 0.041, -0.375, 0.383) ( 0.041, -0.375, 0.383) ( 0.00, 0.00, 0.00) -182: torsion ( 0.115, 0.081, 0.231) ( 0.115, 0.081, 0.231) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.184, 3.795, 0.115) ( -0.184, 3.795, 0.115) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( -0.003, 0.007, -0.003) ( -0.003, 0.010, -0.002) ( 0.00, 0.00, 0.00) -182: bond ( -0.011, -0.341, 0.161) ( -0.011, -0.338, 0.162) ( 0.00, 0.09, 0.01) -182: angle ( -0.425, -0.104, -0.247) ( -0.425, -0.104, -0.246) ( 0.02, 0.00, 0.01) -182: strbnd ( -0.183, -0.109, -0.074) ( -0.183, -0.109, -0.074) ( 0.00, 0.00, 0.00) -182: torsion ( -0.000, 0.000, 0.000) ( -0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.617, 0.560, 0.156) ( 0.617, 0.560, 0.156) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( 0.031, -0.017, -0.014) ( 0.033, -0.015, -0.014) ( 0.01, 0.00, 0.00) -182: bond ( -1.142, 0.665, 0.296) ( -1.140, 0.665, 0.296) ( 0.21, 0.05, 0.00) -182: angle ( -0.598, 0.006, -2.313) ( -0.598, 0.007, -2.313) ( 0.01, 0.00, 0.02) -182: strbnd ( 0.341, -0.436, -0.190) ( 0.341, -0.436, -0.190) ( 0.00, 0.00, 0.00) -182: torsion ( -0.100, -1.141, 2.178) ( -0.100, -1.141, 2.178) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.529, 0.890, 0.014) ( 1.529, 0.890, 0.014) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.003, 0.010, -0.024) ( 0.003, 0.010, -0.020) ( 0.00, 0.00, 0.01) -182: bond ( 0.025, -0.167, -1.404) ( 0.025, -0.167, -1.400) ( 0.00, 0.00, 0.24) -182: angle ( -2.115, 1.092, -0.168) ( -2.114, 1.093, -0.168) ( 0.03, 0.04, 0.00) -182: strbnd ( -0.186, -0.062, 0.552) ( -0.186, -0.062, 0.552) ( 0.00, 0.00, 0.00) -182: torsion ( 1.253, -2.101, 0.273) ( 1.253, -2.101, 0.273) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.026, 1.247, 0.724) ( 1.026, 1.247, 0.724) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: ok 8 # gradients -182: ok 9 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : semdix.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- +183: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) +183: electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) +183: 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) +183: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) +183: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) +183: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) +183: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) +183: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) +183: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) +183: electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00) +183: 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32) +183: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) +183: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) +183: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) +183: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) +183: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) +183: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) +183: electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00) +183: 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31) +183: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) +183: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) +183: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) +183: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) +183: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) +183: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) +183: electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00) +183: 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53) +183: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) +183: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) +183: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) +183: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) +183: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) +183: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) +183: electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00) +183: 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77) +183: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) +183: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) +183: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) +183: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) +183: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) +183: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) +183: electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00) 179: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) @@ -53416,6 +55989,149 @@ 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) +181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) +181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) +181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) +181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) +181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) +181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) +181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) +181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) +181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) +181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) +181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) +181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) +181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) +181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) +181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) +181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) +181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) +181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) +181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) +181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) +181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) +181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) +181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) +183: 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) +183: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) +183: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) +183: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) +183: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) +183: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) +183: electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00) +183: 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93) +183: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) +183: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) +183: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) +183: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) +183: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) +183: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) +183: electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00) +183: 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18) +183: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) +183: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) +183: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) +183: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) +183: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) +183: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) +183: electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00) +183: 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24) +183: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) +183: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) +183: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) +183: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) +183: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) +183: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) +183: electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00) +183: 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57) +183: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) +183: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) +183: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) +183: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) +183: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) +183: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) +183: electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00) +183: 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90) +183: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) +183: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) +183: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) +183: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) +181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) +181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) +181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) +181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) +181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) +181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) +181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) +181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) +181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) +181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) +181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) +181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) +181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) +181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) +181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) +181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) +181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) +181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) +181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) +181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) +181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) +181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) +181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) +181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) +181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) +181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) +181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) +181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) +181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) +181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) +181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) +181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) +181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) +181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) +181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) +181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) +181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) +181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) +181: ok 28 # gradients +181: ok 29 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- 179: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) 179: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) 179: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) @@ -53423,7 +56139,7 @@ 179: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) 179: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) 179: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) @@ -53431,7 +56147,7 @@ 179: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) 179: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) 179: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) @@ -53460,6 +56176,95 @@ 179: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) 179: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) 179: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) +183: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) +183: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) +183: electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) +183: 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) +183: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) +183: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) +183: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) +183: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) +183: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) +183: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) +183: electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) +183: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) +183: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) +183: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) +183: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) +183: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) +183: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) +183: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) +183: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) +183: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) +183: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) +183: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) +183: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) +183: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) +183: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) +183: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) +183: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) +183: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) +183: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) +181: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) +181: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) +181: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) +181: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) +181: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) +181: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) +181: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) +181: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) +181: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) +181: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) +181: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) +181: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) +181: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) +181: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) +181: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) +181: electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) +181: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) +181: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) +181: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) +181: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) +181: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) +181: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) +181: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) +181: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) +181: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) +181: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) +181: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) +181: electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) +181: 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) +181: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) +181: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) +181: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) 179: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) 179: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) 179: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) @@ -53505,13 +56310,103 @@ 179: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) 179: electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) 179: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) +183: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) +183: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) +183: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) +183: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) +183: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) +183: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) +183: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) +183: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) +183: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) +183: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) +183: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) +183: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) +183: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) +183: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) +183: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) +183: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) +183: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) +183: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) +183: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) +183: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) +183: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) +183: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) +181: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) +181: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) +181: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) +181: electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) +181: 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) +181: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) +181: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) +181: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) +181: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) +181: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) +181: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) +181: electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) +181: 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) +181: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) +181: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) +181: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) +181: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) +181: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) +181: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) +181: electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) +181: 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) +181: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) +181: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) +181: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) +181: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) +181: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) +181: electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) +181: 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) +181: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) +181: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) +181: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) +181: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) +181: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) +181: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) +181: electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) +181: 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) +181: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) +181: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) +181: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) +181: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) +181: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) +181: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) +181: electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) +181: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) 179: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) 179: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) 179: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) 179: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) 179: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) 179: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) @@ -53543,282 +56438,142 @@ 179: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) 179: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) 179: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) 179: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) 179: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 1 ( -0.039, -0.073, 0.047) ( -0.036, -0.064, 0.051) ( 0.01, 0.06, 0.02) -182: bond ( -7.512, 1.783, -2.223) ( -7.509, 1.791, -2.220) ( 0.04, 0.44, 0.14) -182: angle ( 9.520, 8.593, 6.171) ( 9.521, 8.594, 6.173) ( 0.01, 0.01, 0.03) -182: strbnd (-12.566, 3.932, -2.829) (-12.567, 3.932, -2.830) ( 0.00, 0.01, 0.02) -182: torsion ( 0.272, 0.999, -0.774) ( 0.272, 0.999, -0.774) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 8.163, -13.337, -0.869) ( 8.163, -13.337, -0.869) ( 0.00, 0.00, 0.00) -182: electro ( 2.084, -2.043, 0.571) ( 2.084, -2.043, 0.571) ( 0.00, 0.00, 0.00) -182: 2 ( -0.001, -0.011, 0.004) ( 0.000, -0.009, 0.007) ( 0.00, 0.00, 0.00) -182: bond ( 0.455, 0.358, -0.667) ( 0.457, 0.359, -0.665) ( 0.05, 0.03, 0.16) -182: angle ( 4.611, -3.755, 1.139) ( 4.612, -3.754, 1.139) ( 0.01, 0.02, 0.02) -182: strbnd ( -0.238, 1.721, 0.675) ( -0.238, 1.720, 0.675) ( 0.00, 0.00, 0.01) -182: torsion ( 0.420, -0.286, 0.134) ( 0.420, -0.286, 0.134) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.879, -9.651, 0.860) ( 3.879, -9.651, 0.860) ( 0.00, 0.00, 0.00) -182: electro ( -9.129, 11.602, -2.137) ( -9.129, 11.602, -2.137) ( 0.00, 0.00, 0.00) -182: 3 ( 0.003, -0.013, 0.006) ( 0.004, -0.007, 0.006) ( 0.00, 0.01, 0.00) -182: bond ( 0.045, -0.386, -0.051) ( 0.045, -0.380, -0.051) ( 0.00, 0.23, 0.00) -182: angle ( -3.619, -0.541, 0.864) ( -3.619, -0.541, 0.864) ( 0.02, 0.00, 0.03) -182: strbnd ( -0.660, 0.252, -0.120) ( -0.660, 0.252, -0.120) ( 0.00, 0.00, 0.00) -182: torsion ( -0.212, -0.151, 0.948) ( -0.212, -0.151, 0.948) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.344, -0.504, 0.445) ( 1.344, -0.504, 0.445) ( 0.00, 0.00, 0.00) -182: electro ( 3.105, 1.317, -2.081) ( 3.105, 1.317, -2.081) ( 0.00, 0.00, 0.00) -182: 4 ( 0.044, 0.056, -0.067) ( 0.045, 0.058, -0.063) ( 0.01, 0.01, 0.02) -182: bond ( -0.400, -0.524, 0.650) ( -0.398, -0.522, 0.653) ( 0.04, 0.10, 0.20) -182: angle ( -5.854, 2.869, -1.277) ( -5.853, 2.870, -1.277) ( 0.01, 0.01, 0.01) -182: strbnd ( -1.135, -0.538, 0.610) ( -1.135, -0.538, 0.610) ( 0.01, 0.01, 0.01) -182: torsion ( 0.032, -0.698, -0.538) ( 0.032, -0.698, -0.538) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 10.552, -8.215, 3.363) ( 10.552, -8.215, 3.363) ( 0.00, 0.00, 0.00) -182: electro ( -3.151, 7.161, -2.875) ( -3.151, 7.161, -2.875) ( 0.00, 0.00, 0.00) -182: 5 ( -0.016, -0.032, -0.036) ( -0.011, -0.028, -0.031) ( 0.01, 0.02, 0.02) -182: bond ( 8.665, -5.869, -2.407) ( 8.668, -5.866, -2.405) ( 0.03, 0.04, 0.11) -182: angle ( 14.891, -11.135, -0.108) ( 14.893, -11.133, -0.105) ( 0.02, 0.02, 0.03) -182: strbnd ( -4.622, 7.292, -0.077) ( -4.623, 7.291, -0.078) ( 0.02, 0.01, 0.01) -182: torsion ( 0.115, -0.478, 0.649) ( 0.115, -0.478, 0.649) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.615, -0.366, 0.687) ( 0.615, -0.366, 0.687) ( 0.00, 0.00, 0.00) -182: electro (-19.678, 10.524, 1.221) (-19.678, 10.524, 1.221) ( 0.00, 0.00, 0.00) -182: 6 ( -0.030, 0.012, 0.002) ( -0.026, 0.016, 0.008) ( 0.01, 0.01, 0.00) -182: bond ( -5.107, 28.856, -3.817) ( -5.104, 28.859, -3.812) ( 0.06, 0.01, 0.13) -182: angle (-16.294, -14.070, -0.576) (-16.291, -14.068, -0.574) ( 0.02, 0.02, 0.12) -182: strbnd ( 14.404, -7.085, 3.027) ( 14.402, -7.086, 3.026) ( 0.01, 0.01, 0.02) -181: bond ( -0.083, -1.551, 0.585) ( -0.083, -1.548, 0.586) ( 0.00, 0.21, 0.03) -181: angle ( -2.409, 0.039, -0.237) ( -2.408, 0.039, -0.237) ( 0.03, 0.00, 0.00) -181: strbnd ( 0.317, 2.635, -1.018) ( 0.317, 2.635, -1.018) ( 0.00, 0.00, 0.00) -181: torsion ( -0.335, 0.971, 2.518) ( -0.335, 0.971, 2.518) ( 0.00, 0.00, 0.01) -181: oop ( -0.020, 0.060, 0.155) ( -0.017, 0.051, 0.132) ( 0.01, 0.05, 0.36) -181: vdw ( 1.947, -0.339, -2.146) ( 1.947, -0.339, -2.146) ( 0.01, 0.00, 0.00) -181: electro ( 0.582, -1.781, 0.164) ( 0.582, -1.781, 0.164) ( 0.00, 0.00, 0.00) -181: 13 ( -0.161, 0.206, 0.379) ( -0.135, 0.166, 0.239) ( 0.42, 0.83, 5.33) -181: bond (-10.578, 16.134, -6.570) (-10.572, 16.139, -6.569) ( 0.06, 0.03, 0.01) -181: angle ( 3.774, -9.877, 3.575) ( 3.776, -9.875, 3.575) ( 0.06, 0.02, 0.00) -181: strbnd ( 6.607, 8.014, -1.786) ( 6.607, 8.014, -1.786) ( 0.00, 0.00, 0.00) -181: torsion ( 0.109, -0.516, -1.612) ( 0.109, -0.516, -1.611) ( 0.00, 0.01, 0.06) -181: oop ( -0.104, 0.267, 0.810) ( -0.086, 0.220, 0.668) ( 0.18, 1.25, 11.54) -181: vdw ( 2.473, -10.532, 5.124) ( 2.473, -10.532, 5.124) ( 0.01, 0.00, 0.00) -181: electro ( -2.443, -3.284, 0.838) ( -2.443, -3.284, 0.838) ( 0.00, 0.00, 0.00) -181: 14 ( -0.003, 0.005, 0.001) ( -0.002, 0.008, -0.001) ( 0.00, 0.00, 0.00) -181: bond ( 0.027, 1.931, -0.640) ( 0.027, 1.934, -0.640) ( 0.00, 0.18, 0.02) -181: angle ( -2.454, -0.061, -0.290) ( -2.454, -0.061, -0.290) ( 0.03, 0.00, 0.00) -181: strbnd ( -0.157, -0.599, 0.177) ( -0.157, -0.599, 0.177) ( 0.00, 0.00, 0.00) -181: torsion ( 0.008, -0.021, -0.062) ( 0.008, -0.021, -0.062) ( 0.00, 0.00, 0.00) -181: oop ( -0.002, 0.005, 0.014) ( -0.001, 0.004, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( 3.894, -1.054, 0.744) ( 3.894, -1.054, 0.744) ( 0.00, 0.00, 0.00) -181: electro ( -1.319, -0.195, 0.058) ( -1.319, -0.195, 0.058) ( 0.00, 0.00, 0.00) -181: 15 ( 0.084, -0.049, 0.001) ( 0.085, -0.040, 0.023) ( 0.00, 0.04, 0.00) -181: bond ( 0.221, -0.141, 0.077) ( 0.224, -0.139, 0.077) ( 0.07, 0.02, 0.00) -181: angle ( 4.781, 6.809, -1.605) ( 4.781, 6.810, -1.605) ( 0.01, 0.01, 0.00) -181: strbnd ( -0.896, 1.110, -0.480) ( -0.896, 1.110, -0.480) ( 0.00, 0.00, 0.00) -181: torsion ( 0.065, -0.159, -0.479) ( 0.065, -0.159, -0.479) ( 0.00, 0.00, 0.01) -181: oop ( 0.019, -0.046, -0.139) ( 0.016, -0.039, -0.117) ( 0.01, 0.03, 0.30) -181: vdw ( -4.637, -7.161, 2.713) ( -4.637, -7.161, 2.713) ( 0.00, 0.00, 0.00) -181: electro ( 0.531, -0.461, -0.087) ( 0.531, -0.461, -0.087) ( 0.00, 0.00, 0.00) -181: 16 ( 0.592, -6.830, 17.259) ( 0.475, -6.321, 15.463) ( 6.92, 7.44, 10.40) -181: bond ( 11.932, 3.001, 15.852) ( 11.937, 3.005, 15.854) ( 0.04, 0.13, 0.01) -181: angle ( 23.478, 14.321, -5.626) ( 23.480, 14.322, -5.625) ( 0.01, 0.01, 0.02) -181: strbnd (-17.338, -10.628, -0.306) (-17.339, -10.629, -0.306) ( 0.01, 0.01, 0.01) -181: torsion ( 2.180, -3.338, -2.414) ( 2.180, -3.338, -2.413) ( 0.00, 0.00, 0.01) -181: oop ( 0.730, -6.148, 15.666) ( 0.607, -5.645, 13.868) ( 8.98, 8.18, 11.48) -181: vdw ( -3.584, -3.576, 0.274) ( -3.584, -3.576, 0.274) ( 0.00, 0.00, 0.00) -181: electro (-16.806, -0.461, -6.188) (-16.806, -0.461, -6.188) ( 0.00, 0.00, 0.00) -181: 17 ( -0.326, 0.524, 1.534) ( -0.284, 0.447, 1.326) ( 1.35, 4.06, 13.53) -181: bond ( -1.611, -0.017, 3.957) ( -1.609, -0.012, 3.962) ( 0.12, 0.01, 0.12) -181: angle ( 6.180, 1.067, -5.100) ( 6.182, 1.069, -5.098) ( 0.03, 0.17, 0.04) -181: strbnd ( 0.100, -7.392, 3.328) ( 0.099, -7.392, 3.327) ( 0.00, 0.01, 0.03) -181: torsion ( 0.098, -0.377, 0.788) ( 0.098, -0.377, 0.788) ( 0.00, 0.00, 0.00) -181: oop ( -0.243, 0.495, 1.264) ( -0.205, 0.412, 1.051) ( 0.93, 4.15, 16.89) -181: vdw ( -4.964, 6.311, -2.568) ( -4.963, 6.311, -2.568) ( 0.00, 0.00, 0.00) -181: electro ( 0.114, 0.437, -0.136) ( 0.114, 0.437, -0.136) ( 0.00, 0.00, 0.00) -181: 18 ( 0.022, -0.013, 0.018) ( 0.025, -0.012, 0.017) ( 0.01, 0.00, 0.00) -181: bond ( 2.427, -1.578, 1.180) ( 2.429, -1.577, 1.181) ( 0.09, 0.06, 0.04) -181: angle ( 0.938, 1.300, -0.193) ( 0.938, 1.300, -0.193) ( 0.02, 0.03, 0.00) -181: strbnd ( 0.253, 0.443, -0.086) ( 0.253, 0.443, -0.086) ( 0.00, 0.00, 0.00) -181: torsion ( -0.194, 0.249, 0.730) ( -0.194, 0.249, 0.731) ( 0.00, 0.00, 0.02) -181: oop ( -0.004, 0.005, 0.016) ( -0.004, 0.005, 0.014) ( 0.00, 0.00, 0.00) -181: vdw ( -0.726, 0.545, -1.869) ( -0.726, 0.545, -1.869) ( 0.01, 0.01, 0.00) -181: electro ( -2.672, -0.977, 0.240) ( -2.672, -0.977, 0.240) ( 0.00, 0.00, 0.00) -181: 19 ( -0.014, 3.511, -4.590) ( 0.033, 3.229, -4.205) ( 0.06, 8.04, 8.38) -181: bond ( 14.557, -7.075, -16.796) ( 14.561, -7.071, -16.792) ( 0.03, 0.06, 0.03) -181: angle ( -6.287, 1.336, 9.984) ( -6.284, 1.338, 9.986) ( 0.04, 0.15, 0.02) -181: strbnd ( -1.105, -2.672, 1.853) ( -1.106, -2.672, 1.852) ( 0.07, 0.04, 0.04) -181: torsion ( -2.284, 2.619, -3.338) ( -2.284, 2.619, -3.338) ( 0.00, 0.00, 0.00) -181: oop ( -0.200, 3.236, -4.287) ( -0.160, 2.949, -3.907) ( 0.82, 8.88, 8.84) -181: vdw ( -0.883, 6.505, 5.249) ( -0.883, 6.505, 5.250) ( 0.01, 0.00, 0.00) -181: electro ( -3.811, -0.439, 2.744) ( -3.811, -0.439, 2.744) ( 0.00, 0.00, 0.00) -181: 20 ( 1.087, 1.726, -6.160) ( 1.026, 1.634, -5.527) ( 5.62, 5.35, 10.28) -181: bond ( -3.175, 21.247, -4.289) ( -3.171, 21.251, -4.285) ( 0.12, 0.02, 0.11) -181: angle ( -1.211, -12.477, 2.194) ( -1.209, -12.475, 2.196) ( 0.17, 0.02, 0.08) -181: strbnd ( -3.415, -1.229, 2.715) ( -3.416, -1.230, 2.715) ( 0.04, 0.07, 0.01) -181: torsion ( -0.113, 0.216, 3.410) ( -0.113, 0.216, 3.410) ( 0.00, 0.00, 0.00) -181: oop ( 0.933, 1.474, -5.351) ( 0.867, 1.376, -4.724) ( 6.12, 6.66, 11.72) -181: vdw ( 9.608, -0.387, -5.167) ( 9.608, -0.387, -5.167) ( 0.00, 0.01, 0.00) -181: electro ( -1.539, -7.118, 0.328) ( -1.539, -7.118, 0.328) ( 0.00, 0.00, 0.00) -181: 21 ( 0.043, 0.049, -0.100) ( 0.045, 0.051, -0.100) ( 0.01, 0.01, 0.01) -181: bond ( 1.613, -1.085, 0.142) ( 1.615, -1.084, 0.142) ( 0.14, 0.10, 0.00) -181: angle ( -3.259, -5.157, -2.297) ( -3.259, -5.157, -2.296) ( 0.01, 0.01, 0.02) -181: strbnd ( -0.614, 0.250, -1.435) ( -0.614, 0.250, -1.435) ( 0.00, 0.00, 0.00) -181: torsion ( 0.131, 0.198, 0.029) ( 0.131, 0.198, 0.029) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 ( -0.097, 0.001, -0.021) ( -0.097, 0.002, -0.017) ( 0.01, 0.00, 0.01) -181: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) -181: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) -181: strbnd ( 0.973, -1.118, 0.103) ( 0.973, -1.118, 0.103) ( 0.00, 0.00, 0.00) -181: torsion ( 0.253, -0.745, -0.255) ( 0.253, -0.745, -0.255) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.220, 1.896, 3.796) ( -1.220, 1.896, 3.796) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( 0.003, -0.104, -0.010) ( 0.007, -0.098, -0.004) ( 0.00, 0.06, 0.01) -181: bond ( -3.127, -17.812, 3.460) ( -3.123, -17.808, 3.465) ( 0.13, 0.02, 0.13) -181: angle ( 0.202, 7.188, -7.171) ( 0.204, 7.190, -7.169) ( 0.04, 0.03, 0.02) -181: strbnd ( 3.369, -1.380, -2.585) ( 3.367, -1.380, -2.585) ( 0.04, 0.05, 0.01) -181: torsion ( -0.244, 1.380, 2.916) ( -0.244, 1.381, 2.917) ( 0.00, 0.01, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.952, 7.510, 2.573) ( -0.952, 7.510, 2.573) ( 0.00, 0.00, 0.00) -181: electro ( 0.755, 3.009, 0.796) ( 0.755, 3.009, 0.796) ( 0.00, 0.00, 0.00) -181: 24 ( 0.041, 0.038, -0.066) ( 0.041, 0.040, -0.065) ( 0.00, 0.01, 0.01) -181: bond ( 0.060, 1.792, 1.597) ( 0.060, 1.794, 1.599) ( 0.00, 0.10, 0.09) -181: angle ( -3.575, -1.364, 1.663) ( -3.575, -1.363, 1.664) ( 0.02, 0.02, 0.02) -181: strbnd ( -0.521, 0.527, -1.117) ( -0.521, 0.527, -1.117) ( 0.00, 0.00, 0.00) -181: torsion ( 0.220, 0.007, -0.016) ( 0.220, 0.007, -0.016) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( 0.066, -0.058, -0.075) ( 0.072, -0.052, -0.069) ( 0.04, 0.03, 0.04) -181: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) -181: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) -181: strbnd ( 0.055, 4.163, -0.501) ( 0.054, 4.162, -0.502) ( 0.00, 0.03, 0.04) -181: torsion ( 2.065, -2.248, 1.183) ( 2.065, -2.248, 1.183) ( 0.00, 0.00, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 6.223, -3.991, -2.667) ( 6.223, -3.991, -2.667) ( 0.00, 0.00, 0.00) -181: electro ( 3.006, -1.338, -1.097) ( 3.006, -1.338, -1.097) ( 0.00, 0.00, 0.00) -181: 26 ( -0.052, -0.091, -0.008) ( -0.051, -0.090, -0.005) ( 0.00, 0.01, 0.00) -181: bond ( -0.508, 1.114, -2.671) ( -0.508, 1.115, -2.668) ( 0.01, 0.04, 0.10) -181: angle ( -3.386, -1.138, 0.169) ( -3.386, -1.138, 0.170) ( 0.02, 0.04, 0.00) -181: strbnd ( -0.285, 1.027, 0.757) ( -0.285, 1.027, 0.757) ( 0.00, 0.00, 0.00) -181: torsion ( -0.517, 0.425, 0.276) ( -0.517, 0.425, 0.276) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 27 ( -0.053, 0.087, 0.044) ( -0.047, 0.093, 0.047) ( 0.03, 0.05, 0.01) -181: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) -181: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) -181: strbnd ( -1.543, -1.202, 1.549) ( -1.544, -1.203, 1.548) ( 0.04, 0.04, 0.03) -181: torsion ( -0.831, 0.963, -3.227) ( -0.831, 0.963, -3.226) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 6.577, 4.313, -0.037) ( 6.577, 4.313, -0.037) ( 0.00, 0.00, 0.00) -181: electro ( 16.093, 10.014, 3.054) ( 16.093, 10.014, 3.054) ( 0.00, 0.00, 0.00) -181: 28 ( 0.001, 0.014, -0.042) ( 0.002, 0.015, -0.039) ( 0.00, 0.00, 0.01) -181: bond ( 0.463, -1.202, 2.694) ( 0.464, -1.202, 2.697) ( 0.00, 0.05, 0.10) -181: angle ( 0.035, -0.321, -0.149) ( 0.036, -0.320, -0.149) ( 0.00, 0.01, 0.00) -181: strbnd ( -0.222, -0.567, -1.132) ( -0.222, -0.567, -1.132) ( 0.00, 0.00, 0.00) -181: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) -181: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) -181: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) -181: strbnd ( 0.115, 0.045, 1.331) ( 0.115, 0.045, 1.331) ( 0.00, 0.00, 0.00) -181: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) +183: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) +183: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) +183: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) +183: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) +183: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) +183: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) +183: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) +183: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) +183: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) +183: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) +183: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) +183: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) +183: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) +183: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) +183: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) +183: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) +183: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) +183: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) +183: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) +183: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) +183: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) +183: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) +183: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) +183: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) +183: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) +183: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) +183: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) +183: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) +183: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) +183: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) +183: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) +183: electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) +183: 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) +183: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) +183: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) +183: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) +183: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) +183: electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) +183: ok 14 # gradients +183: ok 15 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +181: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) +181: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) +181: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) +181: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) +181: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) 181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) -181: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) -181: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) -181: strbnd ( 0.598, -0.582, 1.034) ( 0.598, -0.582, 1.034) ( 0.00, 0.00, 0.00) -181: torsion ( -0.027, -0.078, -0.298) ( -0.027, -0.078, -0.297) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.930, 0.070, -0.299) ( 0.930, 0.070, -0.299) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 31 ( 0.005, -0.020, 0.028) ( 0.006, -0.019, 0.031) ( 0.00, 0.00, 0.01) -181: bond ( 0.312, -0.902, 2.849) ( 0.312, -0.902, 2.852) ( 0.00, 0.03, 0.11) -181: angle ( -0.502, 0.107, 0.089) ( -0.501, 0.107, 0.089) ( 0.03, 0.01, 0.00) -181: strbnd ( -0.940, 0.677, -0.469) ( -0.940, 0.677, -0.469) ( 0.00, 0.00, 0.00) -181: torsion ( -1.235, 1.160, 0.502) ( -1.235, 1.160, 0.502) ( 0.00, 0.00, 0.00) +181: 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) +181: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) +181: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) +181: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) +181: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) +181: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) +181: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) +181: electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) +181: 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) +181: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) +181: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) +181: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) +181: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) +181: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) +181: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) +181: electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) +181: 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) +181: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) +181: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) +181: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) +181: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) +181: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) +181: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) +181: electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) +181: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) +181: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) +181: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) +181: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) +181: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.370, -1.062, -2.942) ( 2.370, -1.062, -2.942) ( 0.00, 0.00, 0.00) +181: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 32 ( 0.003, -0.016, -0.010) ( 0.005, -0.014, -0.009) ( 0.00, 0.00, 0.00) -181: bond ( -0.021, -0.018, 0.009) ( -0.019, -0.016, 0.009) ( 0.00, 0.00, 0.00) -181: angle ( -0.160, 0.222, 0.062) ( -0.160, 0.222, 0.062) ( 0.00, 0.01, 0.00) -181: strbnd ( -0.521, 0.030, -0.937) ( -0.521, 0.030, -0.938) ( 0.00, 0.00, 0.01) -181: torsion ( 0.592, -0.069, 1.057) ( 0.592, -0.069, 1.057) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.902, 0.369, 0.423) ( 0.902, 0.369, 0.423) ( 0.00, 0.00, 0.00) -181: electro ( -0.789, -0.550, -0.623) ( -0.789, -0.550, -0.623) ( 0.00, 0.00, 0.00) -181: 33 ( -0.030, -0.053, 0.105) ( -0.019, -0.047, 0.022) ( 0.03, 0.03, 0.87) -181: bond ( -1.616, -9.765, 0.189) ( -1.616, -9.756, 0.189) ( 0.01, 0.10, 0.00) -181: angle ( 20.636, -3.367, 2.623) ( 20.637, -3.367, 2.623) ( 0.00, 0.00, 0.00) -181: strbnd ( 0.680, 2.049, 0.006) ( 0.680, 2.049, 0.006) ( 0.00, 0.00, 0.00) -181: torsion ( -0.339, 0.113, 2.931) ( -0.339, 0.113, 2.931) ( 0.00, 0.00, 0.00) -181: oop ( -0.045, 0.015, 0.377) ( -0.035, 0.012, 0.294) ( 0.04, 0.00, 3.13) -181: vdw ( -3.314, -1.163, -1.055) ( -3.314, -1.163, -1.055) ( 0.00, 0.00, 0.00) -181: electro (-16.031, 12.066, -4.968) (-16.031, 12.066, -4.968) ( 0.00, 0.00, 0.00) -181: 34 ( 0.021, 0.161, 0.031) ( 0.031, 0.164, -0.005) ( 0.02, 0.05, 0.11) -181: bond ( -3.927, 2.786, -0.594) ( -3.921, 2.789, -0.594) ( 0.15, 0.13, 0.00) -181: angle ( 16.132, -2.853, 2.371) ( 16.132, -2.852, 2.372) ( 0.00, 0.05, 0.01) -181: strbnd ( -0.845, 3.072, -0.258) ( -0.845, 3.072, -0.258) ( 0.00, 0.01, 0.00) -181: torsion ( 0.144, -0.049, -1.174) ( 0.144, -0.049, -1.173) ( 0.00, 0.00, 0.02) -181: oop ( -0.036, 0.013, 0.294) ( -0.031, 0.011, 0.258) ( 0.02, 0.00, 1.06) -181: vdw (-11.558, -6.965, 1.339) (-11.558, -6.965, 1.339) ( 0.00, 0.00, 0.00) -181: electro ( 0.110, 4.158, -1.948) ( 0.110, 4.158, -1.948) ( 0.00, 0.00, 0.00) -181: 35 ( -0.101, -0.084, -0.013) ( -0.097, -0.081, -0.013) ( 0.04, 0.02, 0.00) -181: bond ( 0.234, 0.187, 0.015) ( 0.238, 0.189, 0.015) ( 0.08, 0.04, 0.00) -181: angle ( -9.135, 11.640, -1.684) ( -9.135, 11.640, -1.684) ( 0.00, 0.00, 0.00) -181: strbnd ( -1.252, -0.773, -0.092) ( -1.252, -0.773, -0.092) ( 0.00, 0.00, 0.00) -181: torsion ( 0.050, -0.027, -0.452) ( 0.050, -0.027, -0.452) ( 0.00, 0.00, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.204, 0.155, -0.034) ( -0.204, 0.155, -0.034) ( 0.00, 0.00, 0.00) -181: electro ( 10.207, -11.265, 2.235) ( 10.207, -11.265, 2.235) ( 0.00, 0.00, 0.00) -181: 36 ( 0.023, -0.029, -0.012) ( 0.030, -0.025, -0.007) ( 0.01, 0.01, 0.01) -181: bond ( 1.340, -4.011, -2.272) ( 1.346, -4.008, -2.268) ( 0.45, 0.07, 0.18) -181: angle ( -1.289, 0.664, 1.982) ( -1.288, 0.666, 1.984) ( 0.08, 0.10, 0.10) -181: strbnd ( 0.232, -0.792, 0.487) ( 0.231, -0.793, 0.486) ( 0.02, 0.03, 0.03) -181: torsion ( -1.155, 0.195, -0.282) ( -1.155, 0.195, -0.282) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.717, 5.471, 0.093) ( 0.717, 5.471, 0.093) ( 0.00, 0.00, 0.00) -181: electro ( 0.179, -1.556, -0.020) ( 0.179, -1.556, -0.020) ( 0.00, 0.00, 0.00) -181: 37 ( 0.029, 0.043, -0.047) ( 0.034, 0.047, -0.041) ( 0.01, 0.02, 0.03) -181: bond ( 1.435, -3.700, -1.718) ( 1.438, -3.696, -1.713) ( 0.27, 0.10, 0.31) -181: angle ( 0.328, 0.545, 0.556) ( 0.329, 0.546, 0.558) ( 0.03, 0.08, 0.12) -181: strbnd ( -0.069, -0.300, 0.440) ( -0.069, -0.301, 0.439) ( 0.00, 0.01, 0.04) -181: torsion ( 0.956, 0.601, 0.479) ( 0.956, 0.601, 0.479) ( 0.01, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.832, 4.136, 0.355) ( -2.832, 4.136, 0.355) ( 0.00, 0.00, 0.00) -181: electro ( 0.210, -1.238, -0.159) ( 0.210, -1.238, -0.159) ( 0.00, 0.00, 0.00) -181: 38 ( -0.013, 0.017, -0.005) ( -0.012, 0.019, -0.003) ( 0.00, 0.00, 0.00) -181: bond ( 0.435, -0.767, 0.899) ( 0.435, -0.766, 0.901) ( 0.02, 0.11, 0.17) -181: angle ( 0.496, 0.229, -0.045) ( 0.496, 0.229, -0.045) ( 0.03, 0.00, 0.00) -181: strbnd ( -0.157, 0.213, -0.446) ( -0.157, 0.213, -0.446) ( 0.00, 0.00, 0.00) -181: torsion ( 0.563, -0.012, -0.282) ( 0.563, -0.012, -0.283) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.724, 0.200, 0.015) ( -0.724, 0.200, 0.015) ( 0.00, 0.00, 0.00) -181: electro ( -0.625, 0.154, -0.145) ( -0.625, 0.154, -0.145) ( 0.00, 0.00, 0.00) -181: 39 ( -0.005, -0.008, 0.012) ( -0.003, -0.007, 0.014) ( 0.00, 0.00, 0.00) -181: bond ( 0.863, 0.325, -0.866) ( 0.864, 0.325, -0.865) ( 0.15, 0.01, 0.15) -181: angle ( 0.432, -1.789, -0.241) ( 0.433, -1.789, -0.241) ( 0.01, 0.02, 0.01) -181: strbnd ( -0.148, -0.179, 0.111) ( -0.148, -0.179, 0.111) ( 0.00, 0.00, 0.00) -181: torsion ( 0.500, -0.248, 0.406) ( 0.500, -0.248, 0.406) ( 0.00, 0.00, 0.00) +181: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) +181: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) +181: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) +181: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) +181: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.310, 2.013, 0.436) ( -1.310, 2.013, 0.436) ( 0.00, 0.00, 0.00) -181: electro ( -0.342, -0.130, 0.167) ( -0.342, -0.130, 0.167) ( 0.00, 0.00, 0.00) 179: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) 179: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) 179: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) @@ -53834,7 +56589,7 @@ 179: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) 179: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) 179: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) @@ -53842,7 +56597,7 @@ 179: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) 179: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) 179: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) @@ -53850,7 +56605,7 @@ 179: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) 179: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) 179: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) @@ -53861,268 +56616,12 @@ 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) 179: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) -181: 40 ( -0.029, -0.039, 0.034) ( -0.028, -0.036, 0.035) ( 0.00, 0.01, 0.00) -181: bond ( -0.592, -0.813, 0.455) ( -0.591, -0.811, 0.456) ( 0.06, 0.16, 0.03) -181: angle ( -0.349, 0.064, -0.339) ( -0.348, 0.064, -0.339) ( 0.01, 0.00, 0.02) -181: strbnd ( 0.254, 0.177, -0.194) ( 0.254, 0.177, -0.194) ( 0.00, 0.00, 0.00) -181: torsion ( -0.231, -0.135, -0.540) ( -0.231, -0.135, -0.540) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.504, 0.376, 0.413) ( 0.504, 0.376, 0.413) ( 0.00, 0.00, 0.00) -181: electro ( 0.385, 0.292, 0.238) ( 0.385, 0.292, 0.238) ( 0.00, 0.00, 0.00) -181: 41 ( 0.005, -0.012, 0.021) ( 0.005, -0.011, 0.024) ( 0.00, 0.00, 0.01) -181: bond ( -0.265, 0.213, -1.387) ( -0.265, 0.213, -1.384) ( 0.00, 0.00, 0.25) -181: angle ( -0.002, -0.794, -0.122) ( -0.001, -0.793, -0.122) ( 0.00, 0.04, 0.00) -181: strbnd ( 0.104, -0.149, 0.254) ( 0.104, -0.149, 0.254) ( 0.00, 0.00, 0.00) -181: torsion ( -0.534, -0.473, 0.029) ( -0.534, -0.473, 0.029) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.465, 1.537, 0.914) ( 0.465, 1.537, 0.914) ( 0.00, 0.00, 0.00) -181: electro ( 0.237, -0.346, 0.332) ( 0.237, -0.346, 0.332) ( 0.00, 0.00, 0.00) -181: 42 ( 0.013, 0.008, -0.041) ( 0.014, 0.009, -0.038) ( 0.00, 0.00, 0.01) -181: bond ( -1.424, -0.121, 4.422) ( -1.424, -0.120, 4.425) ( 0.03, 0.00, 0.07) -181: angle ( 0.750, -1.072, 0.212) ( 0.750, -1.071, 0.212) ( 0.02, 0.08, 0.00) -181: strbnd ( 0.500, -0.190, -1.471) ( 0.500, -0.190, -1.471) ( 0.00, 0.00, 0.00) -181: torsion ( -0.246, 0.662, -0.061) ( -0.246, 0.662, -0.061) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.074, 0.895, -1.822) ( -0.074, 0.895, -1.822) ( 0.00, 0.00, 0.00) -181: electro ( 0.507, -0.167, -1.321) ( 0.507, -0.167, -1.321) ( 0.00, 0.00, 0.00) -181: ok 24 # gradients -181: ok 25 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/clopidogrel.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -181: 1 ( 0.094, -0.054, 0.252) ( 0.101, -0.049, 0.257) ( 0.07, 0.03, 0.12) -181: bond ( 0.405, 3.441, 0.242) ( 0.412, 3.445, 0.242) ( 0.28, 0.13, 0.00) -181: angle ( -0.409, 0.650, -0.195) ( -0.408, 0.652, -0.195) ( 0.06, 0.11, 0.00) -181: strbnd ( -0.322, -4.041, -0.254) ( -0.322, -4.042, -0.254) ( 0.01, 0.03, 0.00) -181: torsion ( -0.032, -0.018, 0.320) ( -0.032, -0.018, 0.321) ( 0.00, 0.00, 0.03) -181: oop ( 0.002, 0.001, -0.014) ( 0.001, 0.001, -0.011) ( 0.00, 0.00, 0.01) -181: vdw ( -0.047, -0.020, -0.019) ( -0.047, -0.020, -0.019) ( 0.00, 0.00, 0.00) -181: electro ( 0.497, -0.068, 0.172) ( 0.497, -0.068, 0.172) ( 0.00, 0.00, 0.00) -181: 2 ( -0.202, -0.384, 0.053) ( -0.198, -0.377, 0.070) ( 0.09, 0.28, 0.09) -181: bond ( 3.541, -2.137, 0.264) ( 3.546, -2.131, 0.265) ( 0.15, 0.30, 0.00) -181: angle ( 1.746, 1.275, 0.298) ( 1.748, 1.277, 0.298) ( 0.10, 0.14, 0.00) -181: strbnd ( -2.090, 1.285, -0.146) ( -2.091, 1.285, -0.146) ( 0.05, 0.01, 0.00) -181: torsion ( 0.033, 0.016, -0.297) ( 0.034, 0.016, -0.296) ( 0.00, 0.00, 0.04) -181: oop ( 0.010, 0.005, -0.088) ( 0.009, 0.004, -0.072) ( 0.00, 0.00, 0.14) -181: vdw ( -3.041, -0.539, -0.132) ( -3.041, -0.539, -0.132) ( 0.00, 0.00, 0.00) -181: electro ( -0.403, -0.288, 0.154) ( -0.403, -0.288, 0.154) ( 0.00, 0.00, 0.00) -181: 3 ( -0.110, 0.062, 0.058) ( -0.093, 0.078, -0.064) ( 0.18, 0.10, 0.70) -181: bond ( 10.808, 8.532, 1.851) ( 10.812, 8.538, 1.851) ( 0.04, 0.07, 0.01) -181: angle ( -1.280, -12.576, -1.628) ( -1.278, -12.574, -1.628) ( 0.16, 0.02, 0.03) -181: strbnd ( -2.662, -2.231, -0.989) ( -2.662, -2.232, -0.989) ( 0.02, 0.03, 0.01) -181: torsion ( -0.153, 0.061, 1.120) ( -0.153, 0.061, 1.121) ( 0.00, 0.00, 0.09) -181: oop ( -0.073, -0.051, 0.782) ( -0.062, -0.043, 0.659) ( 0.08, 0.04, 9.60) -181: vdw ( -8.513, 7.070, -1.049) ( -8.513, 7.070, -1.049) ( 0.00, 0.00, 0.00) -181: electro ( 1.764, -0.743, -0.030) ( 1.764, -0.743, -0.030) ( 0.00, 0.00, 0.00) -181: 4 ( -0.088, -0.102, -0.382) ( -0.110, -0.122, -0.055) ( 0.20, 0.20, 12.48) -181: bond ( 20.270, -4.350, 1.475) ( 20.275, -4.343, 1.476) ( 0.02, 0.15, 0.01) -181: angle ( 12.458, 12.739, 3.115) ( 12.460, 12.741, 3.115) ( 0.02, 0.01, 0.01) -181: strbnd (-17.883, -3.513, -1.809) (-17.884, -3.514, -1.809) ( 0.01, 0.03, 0.00) -181: torsion ( 0.036, 0.065, -1.684) ( 0.036, 0.065, -1.683) ( 0.00, 0.00, 0.04) -181: oop ( 0.171, 0.149, -1.871) ( 0.143, 0.122, -1.545) ( 0.48, 0.40, 17.39) -181: vdw (-12.241, -4.949, 0.142) (-12.241, -4.949, 0.142) ( 0.00, 0.00, 0.00) -181: electro ( -2.899, -0.244, 0.249) ( -2.899, -0.244, 0.249) ( 0.00, 0.00, 0.00) -181: 5 ( -0.068, -0.017, -0.125) ( -0.065, -0.011, -0.110) ( 0.02, 0.01, 0.19) -181: bond ( 1.518, -21.327, -9.249) ( 1.522, -21.323, -9.244) ( 0.25, 0.02, 0.05) -181: angle ( -8.489, 14.472, 7.087) ( -8.487, 14.475, 7.088) ( 0.02, 0.02, 0.02) -181: strbnd ( 11.557, 1.653, 2.302) ( 11.556, 1.652, 2.302) ( 0.01, 0.05, 0.02) -181: torsion ( -0.182, 0.061, -1.411) ( -0.182, 0.061, -1.410) ( 0.00, 0.00, 0.02) -181: oop ( 0.005, 0.003, -0.040) ( 0.004, 0.002, -0.031) ( 0.00, 0.00, 0.04) -181: vdw ( -7.969, 3.574, 1.404) ( -7.968, 3.574, 1.404) ( 0.00, 0.00, 0.00) -181: electro ( 3.491, 1.548, -0.219) ( 3.491, 1.548, -0.219) ( 0.00, 0.00, 0.00) -181: 6 ( 0.024, -0.167, 0.098) ( 0.036, -0.156, 0.018) ( 0.03, 0.18, 0.79) -181: bond ( -9.999, -4.566, -1.383) ( -9.996, -4.563, -1.383) ( 0.03, 0.06, 0.00) -181: angle ( 0.723, -4.226, -0.076) ( 0.723, -4.225, -0.077) ( 0.04, 0.03, 0.00) -181: strbnd ( 12.551, 6.889, 1.807) ( 12.551, 6.889, 1.807) ( 0.00, 0.01, 0.00) -181: torsion ( 0.080, 0.020, -0.668) ( 0.080, 0.020, -0.667) ( 0.00, 0.00, 0.01) -181: oop ( -0.057, -0.045, 0.532) ( -0.048, -0.038, 0.452) ( 0.05, 0.03, 4.28) -181: vdw ( -3.283, 1.455, -0.244) ( -3.283, 1.455, -0.244) ( 0.00, 0.00, 0.00) -181: electro ( 0.009, 0.307, 0.130) ( 0.009, 0.307, 0.130) ( 0.00, 0.00, 0.00) -181: 7 ( -0.002, 0.041, -0.083) ( 0.003, 0.047, -0.081) ( 0.00, 0.02, 0.02) -181: bond ( 10.203, 5.616, 25.277) ( 10.207, 5.620, 25.278) ( 0.04, 0.07, 0.00) -181: angle (-14.427, 4.571, -29.699) (-14.425, 4.572, -29.697) ( 0.01, 0.03, 0.01) -181: strbnd ( 1.147, -1.228, -0.703) ( 1.146, -1.229, -0.703) ( 0.05, 0.04, 0.03) -181: torsion ( 1.193, -0.605, -0.282) ( 1.193, -0.605, -0.282) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.912, 0.367, 4.636) ( 5.912, 0.367, 4.636) ( 0.00, 0.00, 0.00) -181: electro ( -4.030, -8.679, 0.687) ( -4.030, -8.679, 0.687) ( 0.00, 0.00, 0.00) -181: 8 ( -0.124, -0.019, -0.296) ( -0.123, -0.017, -0.295) ( 0.01, 0.01, 0.03) -181: bond ( -0.019, -0.836, 0.410) ( -0.019, -0.833, 0.411) ( 0.00, 0.23, 0.03) -181: angle ( 4.770, -0.609, -1.012) ( 4.771, -0.609, -1.012) ( 0.01, 0.01, 0.04) -181: strbnd ( 0.249, 0.128, -1.740) ( 0.249, 0.128, -1.740) ( 0.00, 0.00, 0.00) -181: torsion ( -0.173, -0.083, -0.176) ( -0.173, -0.083, -0.176) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.951, 1.380, 2.222) ( -4.951, 1.380, 2.222) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 9 ( -0.069, 0.131, -0.224) ( -0.068, 0.132, -0.221) ( 0.01, 0.01, 0.07) -181: bond ( -0.548, -0.489, -3.470) ( -0.548, -0.489, -3.467) ( 0.01, 0.00, 0.09) -181: angle ( 2.634, -1.083, -0.264) ( 2.635, -1.082, -0.264) ( 0.02, 0.05, 0.00) -181: strbnd ( 0.419, -1.396, 0.765) ( 0.419, -1.396, 0.765) ( 0.00, 0.00, 0.00) -181: torsion ( -0.167, -0.223, 0.058) ( -0.167, -0.223, 0.058) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.406, 3.323, 2.687) ( -2.406, 3.323, 2.687) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 10 ( -0.074, -0.055, -0.182) ( -0.069, -0.050, -0.177) ( 0.04, 0.03, 0.10) -181: bond (-15.381, 12.089, -12.058) (-15.377, 12.093, -12.053) ( 0.02, 0.04, 0.04) -181: angle ( 8.484, -11.406, 11.903) ( 8.487, -11.404, 11.904) ( 0.03, 0.02, 0.01) -181: strbnd ( 4.060, 9.673, 0.443) ( 4.059, 9.672, 0.443) ( 0.02, 0.01, 0.02) -181: torsion ( 1.330, -0.770, -1.490) ( 1.330, -0.769, -1.490) ( 0.01, 0.00, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.699, -11.336, 1.328) ( 1.699, -11.336, 1.328) ( 0.01, 0.00, 0.00) -181: electro ( -0.266, 1.694, -0.308) ( -0.266, 1.694, -0.308) ( 0.00, 0.00, 0.00) -181: 11 ( 0.037, -0.007, -0.105) ( 0.053, 0.011, -0.240) ( 0.06, 0.01, 1.41) -181: bond ( 9.639, 15.878, 4.037) ( 9.642, 15.883, 4.041) ( 0.04, 0.03, 0.11) -181: angle ( -9.172, -2.161, -6.458) ( -9.170, -2.158, -6.456) ( 0.02, 0.11, 0.02) -181: strbnd ( 1.149, -6.264, -0.982) ( 1.147, -6.265, -0.982) ( 0.10, 0.02, 0.04) -181: torsion ( -0.350, -0.442, 3.225) ( -0.350, -0.442, 3.225) ( 0.00, 0.00, 0.00) -181: oop ( -0.054, -0.059, 0.659) ( -0.042, -0.046, 0.518) ( 0.06, 0.07, 9.28) -181: vdw ( -0.242, -4.058, -0.450) ( -0.242, -4.058, -0.450) ( 0.00, 0.00, 0.00) -181: electro ( -0.932, -2.902, -0.135) ( -0.932, -2.902, -0.135) ( 0.00, 0.00, 0.00) -181: 12 ( 0.007, 0.058, -0.013) ( 0.009, 0.059, -0.013) ( 0.00, 0.01, 0.00) -181: bond ( -1.070, 0.929, 0.454) ( -1.069, 0.931, 0.454) ( 0.16, 0.12, 0.01) -181: angle ( 4.468, 5.608, -0.977) ( 4.468, 5.608, -0.977) ( 0.01, 0.01, 0.05) -181: strbnd ( 0.788, -0.295, -1.704) ( 0.788, -0.295, -1.704) ( 0.00, 0.00, 0.00) -181: torsion ( -0.551, -1.028, 0.811) ( -0.551, -1.028, 0.811) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.628, -5.157, 1.404) ( -3.628, -5.157, 1.404) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 ( -0.120, 0.039, -0.037) ( -0.119, 0.040, -0.033) ( 0.01, 0.00, 0.01) -181: bond ( -0.328, -0.292, -3.901) ( -0.328, -0.292, -3.897) ( 0.00, 0.00, 0.08) -181: angle ( -0.446, 1.585, -0.081) ( -0.446, 1.585, -0.081) ( 0.02, 0.04, 0.00) -181: strbnd ( -0.722, 1.212, 0.784) ( -0.722, 1.212, 0.784) ( 0.00, 0.00, 0.00) -181: torsion ( -0.435, 1.492, -0.075) ( -0.435, 1.492, -0.075) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.812, -3.957, 3.236) ( 1.812, -3.957, 3.236) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 14 ( 0.067, 0.147, -0.288) ( 0.068, 0.148, -0.285) ( 0.00, 0.01, 0.08) -181: bond ( -0.175, 1.062, 2.357) ( -0.175, 1.063, 2.360) ( 0.00, 0.05, 0.12) -181: angle ( -0.080, -0.961, 0.427) ( -0.080, -0.961, 0.427) ( 0.00, 0.04, 0.00) -181: strbnd ( 0.554, 0.475, -1.094) ( 0.554, 0.475, -1.094) ( 0.00, 0.00, 0.00) -181: torsion ( -0.550, 1.444, -0.691) ( -0.550, 1.444, -0.691) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.318, -1.873, -1.287) ( 0.318, -1.873, -1.287) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 15 ( 0.046, -0.135, -0.333) ( 0.047, -0.133, -0.331) ( 0.00, 0.03, 0.06) -181: bond ( 0.373, 1.480, -1.330) ( 0.373, 1.482, -1.328) ( 0.00, 0.12, 0.11) -181: angle ( -2.004, 0.579, 0.084) ( -2.004, 0.580, 0.085) ( 0.03, 0.01, 0.00) -181: strbnd ( 0.258, 0.339, 0.948) ( 0.258, 0.339, 0.948) ( 0.00, 0.00, 0.00) -181: torsion ( 0.462, -0.620, -0.562) ( 0.462, -0.620, -0.562) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.958, -1.914, 0.528) ( 0.958, -1.914, 0.528) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 16 ( -0.222, -0.176, 0.346) ( -0.217, -0.175, 0.343) ( 0.09, 0.02, 0.10) -181: bond ( 0.758, -0.200, 0.086) ( 0.762, -0.200, 0.086) ( 0.28, 0.01, 0.00) -181: angle ( 0.078, 0.315, 0.044) ( 0.078, 0.315, 0.044) ( 0.00, 0.02, 0.00) -181: strbnd ( -0.224, 0.410, -0.006) ( -0.224, 0.410, -0.006) ( 0.00, 0.00, 0.00) -181: torsion ( -0.053, -0.023, 0.416) ( -0.053, -0.023, 0.416) ( 0.00, 0.00, 0.01) -181: oop ( -0.002, -0.001, 0.014) ( -0.001, -0.001, 0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.370, -0.087, -0.051) ( -0.370, -0.087, -0.051) ( 0.00, 0.00, 0.00) -181: electro ( -0.409, -0.590, -0.156) ( -0.409, -0.590, -0.156) ( 0.00, 0.00, 0.00) -181: 17 ( -0.172, -0.001, 0.210) ( -0.170, 0.003, 0.205) ( 0.02, 0.00, 0.11) -181: bond ( 0.202, -2.402, -0.106) ( 0.202, -2.398, -0.106) ( 0.00, 0.16, 0.00) -181: angle ( 0.155, 0.010, 0.062) ( 0.156, 0.010, 0.062) ( 0.01, 0.00, 0.00) -181: strbnd ( 0.312, 1.242, 0.101) ( 0.312, 1.242, 0.101) ( 0.00, 0.00, 0.00) -181: torsion ( -0.037, -0.018, 0.329) ( -0.037, -0.018, 0.329) ( 0.00, 0.00, 0.01) -181: oop ( -0.003, -0.001, 0.025) ( -0.002, -0.001, 0.019) ( 0.00, 0.00, 0.01) -181: vdw ( -0.532, 0.720, -0.009) ( -0.532, 0.720, -0.009) ( 0.00, 0.00, 0.00) -181: electro ( -0.269, 0.447, -0.192) ( -0.269, 0.447, -0.192) ( 0.00, 0.00, 0.00) -181: 18 ( -0.081, -0.033, -0.057) ( -0.060, -0.053, -0.067) ( 0.17, 0.07, 0.06) -181: bond ( -6.379, 0.928, -24.889) ( -6.375, 0.931, -24.885) ( 0.06, 0.30, 0.02) -181: angle ( 9.056, 0.616, 23.534) ( 9.058, 0.619, 23.536) ( 0.02, 0.14, 0.01) -181: strbnd ( -5.196, -2.586, -0.461) ( -5.197, -2.587, -0.462) ( 0.03, 0.04, 0.02) -181: torsion ( 1.569, -1.208, 0.648) ( 1.569, -1.208, 0.648) ( 0.00, 0.01, 0.00) -181: oop ( -0.120, 0.144, 0.106) ( -0.104, 0.120, 0.090) ( 0.19, 0.35, 0.17) -181: vdw ( 1.409, 4.724, -3.655) ( 1.409, 4.724, -3.655) ( 0.01, 0.00, 0.00) -181: electro ( -0.420, -2.651, 4.661) ( -0.420, -2.651, 4.661) ( 0.00, 0.00, 0.00) -181: 19 ( -0.058, 0.004, 0.349) ( -0.047, 0.015, 0.354) ( 0.06, 0.00, 0.19) -181: bond ( -2.284, 1.490, -1.564) ( -2.281, 1.492, -1.560) ( 0.13, 0.13, 0.31) -181: angle ( -1.097, -5.742, -2.880) ( -1.096, -5.741, -2.878) ( 0.12, 0.02, 0.06) -181: strbnd ( 3.814, -3.033, 2.137) ( 3.814, -3.033, 2.137) ( 0.01, 0.00, 0.01) -181: torsion ( 0.420, 0.671, -0.162) ( 0.420, 0.672, -0.162) ( 0.02, 0.04, 0.00) -181: oop ( -0.056, -0.065, 0.006) ( -0.050, -0.058, 0.005) ( 0.04, 0.05, 0.00) -181: vdw ( -0.306, 9.504, 2.421) ( -0.306, 9.504, 2.421) ( 0.01, 0.00, 0.00) -181: electro ( -0.549, -2.822, 0.391) ( -0.549, -2.822, 0.391) ( 0.00, 0.00, 0.00) -181: 20 ( 0.614, 0.560, 0.386) ( 0.502, 0.609, 0.460) ( 6.89, 2.73, 2.86) -181: bond ( -2.231, -20.883, 8.347) ( -2.227, -20.877, 8.352) ( 0.15, 0.03, 0.06) -181: angle ( -4.426, 15.205, -3.475) ( -4.426, 15.207, -3.473) ( 0.02, 0.01, 0.05) -181: strbnd ( -4.771, -2.312, -7.995) ( -4.772, -2.313, -7.996) ( 0.01, 0.04, 0.02) -181: torsion ( -2.925, 0.824, 1.217) ( -2.924, 0.824, 1.217) ( 0.01, 0.00, 0.00) -181: oop ( 0.652, -0.226, -0.380) ( 0.536, -0.185, -0.311) ( 7.57, 0.92, 2.60) -181: vdw ( 7.151, 3.310, 3.612) ( 7.151, 3.310, 3.612) ( 0.00, 0.00, 0.00) -181: electro ( 7.163, 4.641, -0.940) ( 7.163, 4.641, -0.940) ( 0.00, 0.00, 0.00) -181: 21 ( -0.124, -0.034, 0.051) ( -0.123, -0.033, 0.055) ( 0.01, 0.00, 0.02) -181: bond ( -0.235, -0.308, -2.219) ( -0.235, -0.308, -2.216) ( 0.00, 0.00, 0.15) -181: angle ( 4.698, -5.851, 0.315) ( 4.699, -5.850, 0.315) ( 0.01, 0.01, 0.00) -181: strbnd ( -0.581, -0.336, 1.443) ( -0.581, -0.336, 1.443) ( 0.00, 0.00, 0.00) -181: torsion ( -1.301, 0.144, 0.118) ( -1.301, 0.144, 0.118) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.704, 6.318, 0.395) ( -2.704, 6.318, 0.395) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 ( -0.190, -0.210, -0.397) ( -0.195, -0.220, -0.390) ( 0.10, 0.21, 0.27) -181: bond ( 7.110, -5.000, 16.974) ( 7.113, -4.998, 16.979) ( 0.05, 0.04, 0.03) -181: angle ( -2.542, 1.862, -6.168) ( -2.541, 1.862, -6.166) ( 0.04, 0.04, 0.03) -181: strbnd ( -2.998, 2.586, 2.923) ( -2.998, 2.586, 2.923) ( 0.00, 0.00, 0.01) -181: torsion ( 0.187, 0.206, 0.004) ( 0.187, 0.207, 0.004) ( 0.01, 0.02, 0.00) -181: oop ( 0.071, 0.090, -0.001) ( 0.060, 0.076, -0.000) ( 0.07, 0.12, 0.00) -181: vdw ( -3.409, 1.113, -13.213) ( -3.409, 1.113, -13.213) ( 0.00, 0.01, 0.00) -181: electro ( 1.392, -1.067, -0.917) ( 1.392, -1.067, -0.917) ( 0.00, 0.00, 0.00) -181: 23 ( -0.334, -0.228, 0.485) ( -0.328, -0.223, 0.493) ( 0.22, 0.13, 0.36) -181: bond ( -4.764, 3.427, 11.494) ( -4.760, 3.429, 11.499) ( 0.07, 0.06, 0.05) -181: angle ( 1.122, -0.757, 2.811) ( 1.123, -0.756, 2.813) ( 0.09, 0.04, 0.06) -181: strbnd ( 2.035, -1.610, -1.356) ( 2.035, -1.610, -1.356) ( 0.01, 0.01, 0.01) -181: torsion ( -0.226, -0.307, 0.011) ( -0.225, -0.307, 0.011) ( 0.01, 0.03, 0.00) -181: oop ( -0.009, -0.013, -0.000) ( -0.008, -0.010, -0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.387, -0.990, -13.718) ( 1.387, -0.990, -13.718) ( 0.00, 0.00, 0.00) -181: electro ( 0.120, 0.021, 1.244) ( 0.120, 0.021, 1.244) ( 0.00, 0.00, 0.00) -181: 24 ( 0.020, -0.128, -0.527) ( 0.034, -0.112, -0.520) ( 0.03, 0.20, 0.37) -181: bond ( -7.605, 5.610, 5.554) ( -7.601, 5.612, 5.560) ( 0.05, 0.04, 0.10) -181: angle ( -1.737, 1.343, 0.082) ( -1.736, 1.343, 0.083) ( 0.06, 0.05, 0.01) -181: strbnd ( 0.340, -0.282, -1.073) ( 0.340, -0.282, -1.073) ( 0.00, 0.00, 0.02) -181: torsion ( 0.141, 0.176, 0.004) ( 0.142, 0.177, 0.004) ( 0.01, 0.01, 0.00) -181: oop ( -0.055, -0.073, -0.001) ( -0.046, -0.061, -0.001) ( 0.05, 0.09, 0.00) -181: vdw ( 9.119, -7.021, -4.701) ( 9.119, -7.021, -4.701) ( 0.00, 0.00, 0.00) -181: electro ( -0.183, 0.118, -0.392) ( -0.183, 0.118, -0.392) ( 0.00, 0.00, 0.00) -181: 25 ( 0.159, 0.213, 0.583) ( 0.143, 0.190, 0.589) ( 0.26, 0.50, 0.38) -181: bond (-11.078, 8.736, -4.694) (-11.074, 8.738, -4.688) ( 0.03, 0.02, 0.12) -181: angle ( 1.300, -0.887, -3.803) ( 1.301, -0.886, -3.801) ( 0.08, 0.06, 0.05) -181: strbnd ( 1.316, -0.991, 0.244) ( 1.316, -0.991, 0.244) ( 0.01, 0.01, 0.00) -181: torsion ( -0.076, -0.091, 0.002) ( -0.076, -0.090, 0.002) ( 0.00, 0.01, 0.00) -181: oop ( 0.140, 0.179, 0.005) ( 0.119, 0.152, 0.004) ( 0.30, 0.49, 0.00) -181: vdw ( 8.950, -6.944, 9.005) ( 8.950, -6.943, 9.005) ( 0.00, 0.00, 0.00) -181: electro ( -0.393, 0.211, -0.176) ( -0.393, 0.211, -0.176) ( 0.00, 0.00, 0.00) -181: 26 ( 0.084, 0.183, -0.225) ( 0.142, 0.255, -0.217) ( 0.48, 1.32, 0.18) -181: bond ( -0.944, 0.846, -18.247) ( -0.940, 0.848, -18.243) ( 0.30, 0.17, 0.02) -181: angle ( 7.126, -5.296, 3.718) ( 7.127, -5.296, 3.720) ( 0.01, 0.01, 0.05) -181: strbnd ( -7.430, 5.904, 0.945) ( -7.430, 5.904, 0.944) ( 0.00, 0.00, 0.05) -181: torsion ( -0.866, -1.152, -0.063) ( -0.866, -1.152, -0.063) ( 0.03, 0.06, 0.00) -181: oop ( -0.313, -0.407, -0.015) ( -0.261, -0.338, -0.012) ( 1.66, 2.81, 0.00) -181: vdw ( 3.069, -0.873, 13.253) ( 3.069, -0.873, 13.253) ( 0.00, 0.00, 0.00) -181: electro ( -0.557, 1.161, 0.184) ( -0.557, 1.161, 0.184) ( 0.00, 0.00, 0.00) -181: 27 ( -0.315, -0.428, 0.139) ( -0.314, -0.427, 0.141) ( 0.05, 0.03, 0.03) -181: bond ( 2.446, -1.770, 2.501) ( 2.447, -1.769, 2.503) ( 0.06, 0.04, 0.06) -181: angle ( -1.543, 1.181, 2.343) ( -1.543, 1.181, 2.344) ( 0.01, 0.01, 0.02) -181: strbnd ( -1.339, 0.977, -0.789) ( -1.339, 0.977, -0.789) ( 0.00, 0.00, 0.00) -181: torsion ( 0.988, 1.336, -0.022) ( 0.988, 1.336, -0.022) ( 0.01, 0.02, 0.00) -181: oop ( 0.002, 0.003, -0.000) ( 0.002, 0.002, -0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.259, -2.708, -3.410) ( 1.260, -2.708, -3.410) ( 0.00, 0.00, 0.00) -181: electro ( -2.129, 0.554, -0.484) ( -2.129, 0.554, -0.484) ( 0.00, 0.00, 0.00) -181: 28 ( 0.161, 0.473, -0.074) ( 0.162, 0.473, -0.072) ( 0.01, 0.00, 0.01) -181: bond ( -1.791, 1.438, -1.751) ( -1.790, 1.439, -1.750) ( 0.08, 0.07, 0.08) -181: angle ( -0.694, 0.523, 1.139) ( -0.694, 0.523, 1.139) ( 0.01, 0.00, 0.04) -181: strbnd ( 0.572, -0.470, 0.906) ( 0.572, -0.470, 0.906) ( 0.00, 0.00, 0.00) -181: torsion ( 0.222, 0.282, 0.005) ( 0.222, 0.283, 0.005) ( 0.00, 0.01, 0.00) -181: oop ( 0.006, 0.008, 0.000) ( 0.005, 0.007, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.510, -1.901, -1.427) ( 2.510, -1.901, -1.427) ( 0.00, 0.00, 0.00) 179: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) 179: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) 179: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) 179: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) 179: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) @@ -54130,7 +56629,7 @@ 179: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) 179: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) 179: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) @@ -54162,373 +56661,94 @@ 179: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) 179: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) 179: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) -182: torsion ( 0.382, -0.345, 0.073) ( 0.382, -0.345, 0.073) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 6.585, -7.344, 1.295) ( 6.585, -7.344, 1.295) ( 0.00, 0.00, 0.01) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 7 ( -0.008, 0.056, 0.024) ( -0.002, 0.062, 0.028) ( 0.00, 0.03, 0.01) -182: bond (-17.495, -2.527, 22.456) (-17.491, -2.523, 22.459) ( 0.02, 0.17, 0.01) -182: angle ( 6.906, 4.793, -20.315) ( 6.908, 4.795, -20.313) ( 0.03, 0.05, 0.01) -182: strbnd ( -0.312, 0.860, -1.629) ( -0.313, 0.860, -1.630) ( 0.02, 0.06, 0.07) -182: torsion ( 0.078, 0.540, 0.603) ( 0.078, 0.540, 0.603) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.365, 6.410, -7.993) ( 0.365, 6.411, -7.993) ( 0.01, 0.00, 0.00) -182: electro ( 10.449, -10.021, 6.902) ( 10.449, -10.021, 6.902) ( 0.00, 0.00, 0.00) -182: 8 ( -0.016, 0.021, 0.017) ( -0.011, 0.026, 0.023) ( 0.01, 0.01, 0.01) -182: bond ( 5.818, -7.958, 2.136) ( 5.822, -7.954, 2.140) ( 0.08, 0.05, 0.20) -182: angle ( -9.508, 5.167, 2.401) ( -9.507, 5.169, 2.402) ( 0.02, 0.04, 0.07) -182: strbnd ( -1.075, -2.063, 3.999) ( -1.075, -2.064, 3.999) ( 0.05, 0.04, 0.01) -182: torsion ( 1.216, 0.373, -0.759) ( 1.216, 0.373, -0.759) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.533, 4.502, -7.760) ( 3.533, 4.502, -7.760) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 9 ( -0.034, 0.039, 0.014) ( -0.028, 0.044, 0.018) ( 0.02, 0.02, 0.01) -182: bond (-10.691, -17.476, -11.199) (-10.687, -17.472, -11.195) ( 0.04, 0.02, 0.03) -182: angle ( 6.844, 25.523, 4.420) ( 6.847, 25.525, 4.423) ( 0.03, 0.01, 0.05) -182: strbnd ( -0.703, -2.771, 2.914) ( -0.704, -2.772, 2.913) ( 0.03, 0.03, 0.04) -182: torsion ( -1.271, 0.298, -0.007) ( -1.271, 0.298, -0.007) ( 0.01, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.611, 6.133, 7.845) ( -0.611, 6.133, 7.845) ( 0.01, 0.00, 0.00) -182: electro ( 6.398, -11.668, -3.961) ( 6.398, -11.668, -3.961) ( 0.00, 0.00, 0.00) -182: 10 ( -0.043, 0.023, -0.058) ( -0.037, 0.029, -0.053) ( 0.03, 0.01, 0.03) -182: bond ( 2.273, 4.210, -7.157) ( 2.278, 4.215, -7.153) ( 0.20, 0.11, 0.06) -182: angle ( -4.782, -9.381, 5.110) ( -4.780, -9.380, 5.112) ( 0.04, 0.02, 0.04) -182: strbnd ( -0.590, -1.767, -5.703) ( -0.590, -1.768, -5.704) ( 0.03, 0.02, 0.02) -182: torsion ( 0.624, 0.972, 0.410) ( 0.624, 0.972, 0.410) ( 0.00, 0.01, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.432, 5.989, 7.283) ( 2.432, 5.989, 7.283) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 11 ( 0.006, -0.014, 0.008) ( 0.010, -0.008, 0.014) ( 0.00, 0.01, 0.00) -182: bond ( 18.679, -2.807, -6.521) ( 18.682, -2.803, -6.517) ( 0.02, 0.16, 0.07) -182: angle (-21.205, 14.183, 9.289) (-21.203, 14.185, 9.291) ( 0.01, 0.01, 0.02) -182: strbnd ( 1.878, -2.321, -3.338) ( 1.877, -2.322, -3.338) ( 0.08, 0.02, 0.02) -182: torsion ( 0.229, -0.649, -0.324) ( 0.229, -0.649, -0.324) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -9.496, -1.546, -1.456) ( -9.496, -1.546, -1.456) ( 0.00, 0.01, 0.01) -182: electro ( 9.922, -6.874, 2.359) ( 9.922, -6.874, 2.359) ( 0.00, 0.00, 0.00) -182: 12 ( -0.001, 0.032, 0.005) ( 0.005, 0.038, 0.010) ( 0.00, 0.02, 0.00) -182: bond ( 1.992, 4.956, 6.984) ( 1.996, 4.961, 6.989) ( 0.21, 0.09, 0.06) -182: angle ( 3.962, -6.006, -8.362) ( 3.964, -6.004, -8.360) ( 0.04, 0.03, 0.02) -182: strbnd ( 4.498, 2.135, 1.871) ( 4.497, 2.135, 1.870) ( 0.01, 0.03, 0.04) -182: torsion ( -1.062, 0.377, 0.291) ( -1.062, 0.377, 0.291) ( 0.01, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -9.391, -1.430, -0.779) ( -9.391, -1.430, -0.779) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 13 ( 0.009, 0.002, 0.000) ( 0.010, 0.004, 0.003) ( 0.00, 0.00, 0.00) -182: bond ( 0.237, 0.694, 1.067) ( 0.237, 0.695, 1.069) ( 0.00, 0.07, 0.22) -182: angle ( -2.166, 2.271, -0.996) ( -2.166, 2.271, -0.996) ( 0.03, 0.02, 0.02) -182: strbnd ( -0.528, 2.326, -1.506) ( -0.528, 2.326, -1.506) ( 0.00, 0.00, 0.00) -182: torsion ( -0.333, 0.625, -0.333) ( -0.333, 0.625, -0.333) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.799, -5.914, 1.768) ( 2.799, -5.914, 1.768) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 14 ( 0.001, -0.041, -0.025) ( 0.002, -0.038, -0.023) ( 0.00, 0.01, 0.00) -182: bond ( 0.121, 0.978, 0.855) ( 0.121, 0.980, 0.856) ( 0.00, 0.19, 0.12) -182: angle ( -0.835, -2.814, 3.339) ( -0.835, -2.814, 3.339) ( 0.04, 0.01, 0.01) -182: strbnd ( -1.501, -1.444, 1.827) ( -1.501, -1.444, 1.827) ( 0.00, 0.00, 0.00) -182: torsion ( -0.525, 0.316, -0.288) ( -0.525, 0.316, -0.288) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.741, 2.922, -5.758) ( 2.741, 2.922, -5.758) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 15 ( -0.009, -0.007, -0.008) ( -0.006, -0.006, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( 2.025, 0.488, 0.203) ( 2.028, 0.489, 0.203) ( 0.16, 0.01, 0.00) -182: angle ( 0.918, -6.276, 5.935) ( 0.918, -6.276, 5.935) ( 0.00, 0.01, 0.01) -182: strbnd ( 0.315, -0.157, 2.848) ( 0.315, -0.157, 2.848) ( 0.00, 0.00, 0.00) -182: torsion ( 0.156, -0.632, -0.038) ( 0.156, -0.632, -0.038) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.424, 6.571, -8.956) ( -3.423, 6.571, -8.956) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( 0.004, -0.019, -0.010) ( 0.005, -0.017, -0.009) ( 0.00, 0.00, 0.00) -182: bond ( -0.003, -0.033, -0.027) ( -0.003, -0.031, -0.026) ( 0.00, 0.01, 0.00) -182: angle ( 0.672, -2.508, 2.974) ( 0.672, -2.507, 2.974) ( 0.03, 0.01, 0.01) -182: strbnd ( 0.326, -0.072, 0.486) ( 0.326, -0.072, 0.486) ( 0.00, 0.00, 0.00) -182: torsion ( -0.349, -0.122, 0.183) ( -0.349, -0.122, 0.183) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.641, 2.715, -3.627) ( -0.641, 2.716, -3.627) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 17 ( -0.002, -0.006, -0.010) ( -0.001, -0.005, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( -0.770, -0.513, 1.530) ( -0.769, -0.513, 1.533) ( 0.05, 0.01, 0.16) -182: angle ( 0.484, -0.101, 0.210) ( 0.485, -0.100, 0.210) ( 0.02, 0.00, 0.00) -182: strbnd ( 0.903, -0.019, -1.089) ( 0.903, -0.019, -1.089) ( 0.00, 0.00, 0.00) -182: torsion ( -0.167, -0.152, -0.135) ( -0.167, -0.152, -0.135) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.453, 0.779, -0.526) ( -0.453, 0.779, -0.526) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( 0.009, -0.007, -0.006) ( 0.013, -0.006, -0.005) ( 0.00, 0.00, 0.00) -182: bond ( -0.186, -0.031, -0.038) ( -0.183, -0.031, -0.038) ( 0.06, 0.00, 0.00) -182: angle ( -0.001, -3.690, 3.012) ( -0.001, -3.689, 3.012) ( 0.00, 0.01, 0.01) -182: strbnd ( -0.238, -0.555, 0.057) ( -0.238, -0.555, 0.057) ( 0.00, 0.00, 0.00) -182: torsion ( -0.181, 0.195, 0.704) ( -0.181, 0.195, 0.704) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.615, 4.074, -3.740) ( 0.615, 4.074, -3.740) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( 0.019, -0.041, 0.008) ( 0.020, -0.038, 0.009) ( 0.00, 0.01, 0.00) -182: bond ( 0.677, -1.445, 0.292) ( 0.678, -1.442, 0.292) ( 0.04, 0.19, 0.00) -182: angle ( -1.005, -1.216, -3.671) ( -1.005, -1.216, -3.670) ( 0.04, 0.01, 0.02) -182: strbnd ( -1.742, -0.148, -1.789) ( -1.742, -0.148, -1.789) ( 0.00, 0.00, 0.00) -182: torsion ( 0.210, 0.090, -0.042) ( 0.210, 0.090, -0.042) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.877, 2.677, 5.218) ( 1.877, 2.677, 5.218) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( -0.005, -0.001, 0.002) ( -0.002, -0.000, 0.003) ( 0.00, 0.00, 0.00) -182: bond ( -0.952, -0.106, 0.112) ( -0.948, -0.106, 0.112) ( 0.32, 0.00, 0.00) -182: angle ( 0.138, -5.030, -3.586) ( 0.138, -5.030, -3.585) ( 0.00, 0.01, 0.02) -182: strbnd ( 0.526, -1.605, -1.670) ( 0.526, -1.605, -1.670) ( 0.00, 0.00, 0.00) -182: torsion ( 0.072, -0.421, 0.214) ( 0.072, -0.421, 0.214) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.210, 7.161, 4.932) ( 0.210, 7.161, 4.932) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.018, -0.034, 0.016) ( 0.019, -0.031, 0.017) ( 0.00, 0.01, 0.00) -182: bond ( 0.310, -0.673, 0.202) ( 0.310, -0.671, 0.202) ( 0.02, 0.18, 0.00) -182: angle ( 0.167, -1.396, -4.895) ( 0.167, -1.396, -4.895) ( 0.01, 0.01, 0.01) -182: strbnd ( 0.282, -0.193, -0.326) ( 0.282, -0.193, -0.326) ( 0.00, 0.00, 0.00) -182: torsion ( -0.415, -0.240, -0.161) ( -0.415, -0.240, -0.161) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.326, 2.469, 5.196) ( -0.326, 2.469, 5.196) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 22 ( 0.021, 0.013, 0.021) ( 0.022, 0.015, 0.022) ( 0.00, 0.00, 0.00) -182: bond ( -0.705, -1.304, -1.176) ( -0.704, -1.303, -1.174) ( 0.03, 0.12, 0.11) -182: angle ( 0.266, 0.180, -0.359) ( 0.266, 0.180, -0.359) ( 0.01, 0.00, 0.01) -182: strbnd ( 0.688, 1.241, 0.578) ( 0.688, 1.241, 0.578) ( 0.00, 0.00, 0.00) -182: torsion ( -0.120, 0.072, -0.007) ( -0.120, 0.072, -0.007) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.109, -0.174, 0.986) ( -0.109, -0.174, 0.986) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 23 ( -0.000, -0.006, -0.006) ( 0.003, -0.006, -0.006) ( 0.00, 0.00, 0.00) -182: bond ( -0.046, -0.002, 0.007) ( -0.043, -0.002, 0.007) ( 0.02, 0.00, 0.00) -182: angle ( -0.685, -1.089, -4.223) ( -0.685, -1.089, -4.222) ( 0.00, 0.04, 0.01) -182: strbnd ( -0.401, 0.150, -0.337) ( -0.401, 0.150, -0.337) ( 0.00, 0.00, 0.00) -182: torsion ( -0.006, -0.562, -0.156) ( -0.006, -0.562, -0.156) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.137, 1.497, 4.703) ( 1.137, 1.497, 4.703) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 24 ( 0.001, 0.001, -0.010) ( 0.002, 0.002, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( 0.241, 0.312, -0.823) ( 0.241, 0.312, -0.820) ( 0.01, 0.01, 0.23) -182: angle ( 6.530, -0.021, 1.914) ( 6.530, -0.020, 1.914) ( 0.01, 0.00, 0.01) -182: strbnd ( 1.607, -0.705, 1.140) ( 1.607, -0.705, 1.140) ( 0.00, 0.00, 0.00) -182: torsion ( -0.241, 0.199, 0.005) ( -0.241, 0.199, 0.005) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -8.135, 0.216, -2.247) ( -8.135, 0.216, -2.246) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 25 ( 0.001, -0.003, -0.006) ( 0.002, -0.000, -0.005) ( 0.00, 0.00, 0.00) -182: bond ( 0.584, -1.508, 0.127) ( 0.584, -1.505, 0.127) ( 0.03, 0.19, 0.00) -182: angle ( 3.179, 1.068, -1.976) ( 3.180, 1.068, -1.975) ( 0.02, 0.01, 0.03) -182: strbnd ( 1.545, 1.128, -0.502) ( 1.545, 1.128, -0.502) ( 0.00, 0.00, 0.00) -182: torsion ( 0.227, 0.048, -0.478) ( 0.227, 0.048, -0.478) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -5.534, -0.739, 2.823) ( -5.534, -0.739, 2.823) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 26 ( 0.000, -0.022, -0.005) ( 0.001, -0.019, -0.005) ( 0.00, 0.01, 0.00) -182: bond ( -0.113, 0.424, -0.059) ( -0.112, 0.427, -0.059) ( 0.00, 0.13, 0.00) -182: angle ( 3.229, 1.089, 1.750) ( 3.230, 1.089, 1.750) ( 0.01, 0.00, 0.03) -182: strbnd ( 0.321, -0.323, 0.447) ( 0.321, -0.323, 0.447) ( 0.00, 0.00, 0.00) -182: torsion ( 0.630, 0.104, -0.450) ( 0.630, 0.104, -0.450) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.068, -1.316, -1.694) ( -4.067, -1.316, -1.694) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 27 ( 0.003, -0.007, -0.005) ( 0.004, -0.006, -0.002) ( 0.00, 0.00, 0.00) -182: bond ( 0.111, 0.117, -0.410) ( 0.111, 0.118, -0.407) ( 0.00, 0.00, 0.12) -182: angle ( 3.583, 2.700, 1.758) ( 3.583, 2.701, 1.758) ( 0.01, 0.02, 0.00) -182: strbnd ( 0.267, 0.398, 0.009) ( 0.267, 0.398, 0.009) ( 0.00, 0.00, 0.00) -182: torsion ( 0.217, -0.162, 0.012) ( 0.217, -0.162, 0.012) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.174, -3.061, -1.375) ( -4.174, -3.061, -1.375) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 28 ( -0.011, -0.006, 0.002) ( -0.007, -0.005, 0.002) ( 0.00, 0.00, 0.00) -182: bond ( 1.690, -0.082, -0.103) ( 1.693, -0.082, -0.103) ( 0.20, 0.00, 0.00) -182: angle ( 0.030, 0.569, 0.034) ( 0.030, 0.569, 0.035) ( 0.00, 0.03, 0.00) -182: strbnd ( -1.242, 0.339, 0.433) ( -1.242, 0.339, 0.433) ( 0.00, 0.00, 0.00) -182: torsion ( 0.001, -0.311, 0.262) ( 0.001, -0.311, 0.262) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.489, -0.521, -0.624) ( -0.489, -0.521, -0.624) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: ok 10 # gradients -182: ok 11 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : surdox02.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -182: 1 ( 0.013, -0.116, -0.042) ( 0.127, -0.099, -0.306) ( 0.15, 0.20, 1.11) -182: bond ( 2.996, -0.181, 5.906) ( 3.000, -0.170, 5.908) ( 0.14, 0.21, 0.03) -182: angle ( -0.615, 0.021, -2.208) ( -0.614, 0.022, -2.207) ( 0.09, 0.00, 0.06) -182: strbnd ( 31.994, -0.001, 12.086) ( 31.994, -0.002, 12.085) ( 0.00, 0.00, 0.00) -182: torsion ( 0.329, 0.014, -0.811) ( 0.329, 0.014, -0.811) ( 0.00, 0.00, 0.01) -182: oop ( -0.655, -0.027, 1.614) ( -0.546, -0.023, 1.348) ( 7.08, 0.01, 16.52) -182: vdw ( -1.367, 0.002, -0.677) ( -1.367, 0.002, -0.677) ( 0.00, 0.00, 0.00) -182: electro (-32.669, 0.057, -15.952) (-32.669, 0.057, -15.952) ( 0.00, 0.00, 0.00) -182: 2 ( 4.052, 0.153, -9.314) ( 3.390, 0.134, -7.713) (16.34, 0.28, 17.19) -182: bond (-24.654, -0.013, -8.873) (-24.650, -0.006, -8.872) ( 0.02, 0.01, 0.01) -182: angle ( 26.151, -0.059, 14.095) ( 26.154, -0.057, 14.095) ( 0.01, 0.01, 0.00) -182: strbnd ( -2.586, 0.026, -2.810) ( -2.588, 0.025, -2.810) ( 0.08, 0.00, 0.00) -182: torsion ( 1.175, 0.034, -1.921) ( 1.175, 0.034, -1.921) ( 0.01, 0.00, 0.02) -182: oop ( 3.967, 0.165, -9.805) ( 3.300, 0.138, -8.205) (16.80, 0.44, 16.32) -182: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 3 ( -8.105, -1.860, 15.243) ( -7.466, -1.785, 13.960) ( 7.89, 4.01, 8.42) -182: bond ( 3.669, 20.808, 1.591) ( 3.675, 20.815, 1.593) ( 0.15, 0.03, 0.11) -182: angle (-16.152, 8.087, -6.190) (-16.150, 8.089, -6.189) ( 0.01, 0.02, 0.01) -182: strbnd (-15.060, -18.986, -5.342) (-15.060, -18.986, -5.342) ( 0.00, 0.00, 0.00) -182: torsion ( -4.535, 0.373, 10.304) ( -4.535, 0.373, 10.304) ( 0.00, 0.00, 0.00) -182: oop ( -4.284, -0.802, 8.672) ( -3.652, -0.736, 7.386) (14.76, 5.30, 14.82) -182: vdw ( 4.304, -0.146, 0.652) ( 4.304, -0.146, 0.652) ( 0.00, 0.00, 0.00) -182: electro ( 23.952, -11.196, 5.555) ( 23.952, -11.196, 5.555) ( 0.00, 0.00, 0.00) -182: 4 ( 0.007, 0.012, -0.004) ( 0.009, 0.018, -0.003) ( 0.00, 0.01, 0.00) -182: bond ( 1.917, 4.448, -1.522) ( 1.918, 4.454, -1.521) ( 0.06, 0.13, 0.05) -182: angle ( 0.657, -0.203, 0.234) ( 0.657, -0.203, 0.234) ( 0.04, 0.00, 0.01) -182: strbnd ( 0.365, 0.126, 0.367) ( 0.365, 0.126, 0.367) ( 0.00, 0.00, 0.00) -182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.311, -0.150, -0.658) ( -4.311, -0.150, -0.658) ( 0.00, 0.00, 0.00) -182: electro ( 1.379, -4.208, 1.576) ( 1.379, -4.208, 1.576) ( 0.00, 0.00, 0.00) -182: 5 ( 3.820, 0.567, -5.159) ( 3.587, 0.555, -4.838) ( 6.10, 0.68, 6.22) -182: bond ( 2.147, 0.095, 1.594) ( 2.150, 0.095, 1.596) ( 0.15, 0.00, 0.11) -182: angle ( 0.148, -1.267, -0.124) ( 0.148, -1.266, -0.124) ( 0.00, 0.05, 0.00) -182: strbnd ( 0.091, 0.467, -0.005) ( 0.091, 0.467, -0.005) ( 0.00, 0.00, 0.00) -182: torsion ( 2.813, -0.764, -3.745) ( 2.813, -0.764, -3.745) ( 0.00, 0.00, 0.00) -182: oop ( 1.624, 0.265, -2.204) ( 1.388, 0.253, -1.885) (14.55, 0.34, 14.48) -182: vdw ( -0.057, 0.074, -0.025) ( -0.057, 0.074, -0.025) ( 0.00, 0.00, 0.00) -182: electro ( -2.946, 1.696, -0.650) ( -2.946, 1.696, -0.650) ( 0.00, 0.00, 0.00) -182: 6 ( 2.250, 1.416, -5.425) ( 2.135, 1.350, -5.124) ( 5.11, 4.70, 5.54) -182: bond ( 2.991, -4.569, 0.099) ( 2.993, -4.566, 0.099) ( 0.05, 0.07, 0.00) -182: angle ( 2.530, 1.664, 0.255) ( 2.530, 1.664, 0.256) ( 0.02, 0.01, 0.00) -182: strbnd ( -0.003, 0.684, 0.085) ( -0.003, 0.684, 0.085) ( 0.00, 0.00, 0.00) -182: torsion ( 0.969, 0.522, -5.191) ( 0.969, 0.522, -5.191) ( 0.00, 0.00, 0.00) -182: oop ( 1.003, 0.606, -2.371) ( 0.886, 0.536, -2.071) (11.64, 4.24, 12.66) -182: vdw ( 0.745, 0.835, 0.378) ( 0.745, 0.835, 0.378) ( 0.00, 0.00, 0.00) -182: electro ( -5.985, 1.676, 1.320) ( -5.985, 1.676, 1.320) ( 0.00, 0.00, 0.00) -182: 7 ( -0.036, 0.074, 0.033) ( -0.035, 0.080, 0.034) ( 0.01, 0.04, 0.00) -182: bond ( 1.920, -4.294, -1.614) ( 1.922, -4.288, -1.613) ( 0.06, 0.13, 0.05) -182: angle ( 0.658, 0.204, 0.241) ( 0.659, 0.204, 0.242) ( 0.04, 0.00, 0.01) -182: strbnd ( 0.365, -0.134, 0.362) ( 0.365, -0.134, 0.361) ( 0.00, 0.00, 0.00) -182: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.313, 0.123, -0.654) ( -4.313, 0.123, -0.654) ( 0.00, 0.00, 0.00) -182: electro ( 1.333, 4.175, 1.698) ( 1.333, 4.175, 1.698) ( 0.00, 0.00, 0.00) -182: 8 ( -8.181, 1.288, 15.260) ( -7.542, 1.275, 13.976) ( 7.82, 1.04, 8.42) -182: bond ( 3.840, -20.844, 0.957) ( 3.846, -20.837, 0.959) ( 0.14, 0.03, 0.17) -182: angle (-16.070, -8.077, -6.428) (-16.068, -8.075, -6.428) ( 0.01, 0.02, 0.01) -182: strbnd (-15.264, 18.971, -4.788) (-15.265, 18.971, -4.788) ( 0.00, 0.00, 0.00) -182: torsion ( -4.529, -0.723, 10.288) ( -4.529, -0.723, 10.288) ( 0.00, 0.00, 0.00) -182: oop ( -4.291, 0.502, 8.691) ( -3.658, 0.480, 7.404) (14.75, 1.09, 14.81) -182: vdw ( 4.302, 0.173, 0.657) ( 4.302, 0.173, 0.657) ( 0.00, 0.00, 0.00) -182: electro ( 23.831, 11.286, 5.883) ( 23.831, 11.286, 5.883) ( 0.00, 0.00, 0.00) -182: 9 ( 3.858, -0.382, -5.148) ( 3.625, -0.380, -4.827) ( 6.04, 0.06, 6.24) -182: bond ( 2.181, -0.120, 1.616) ( 2.185, -0.120, 1.617) ( 0.14, 0.00, 0.11) -182: angle ( 0.134, 1.267, -0.087) ( 0.134, 1.267, -0.087) ( 0.00, 0.05, 0.00) -182: strbnd ( 0.096, -0.466, -0.019) ( 0.096, -0.466, -0.019) ( 0.00, 0.00, 0.00) -182: torsion ( 2.804, 0.904, -3.721) ( 2.804, 0.904, -3.721) ( 0.00, 0.00, 0.00) -182: oop ( 1.627, -0.183, -2.211) ( 1.390, -0.183, -1.891) (14.53, 0.02, 14.45) -182: vdw ( -0.056, -0.074, -0.027) ( -0.056, -0.074, -0.027) ( 0.00, 0.00, 0.00) -182: electro ( -2.928, -1.708, -0.700) ( -2.928, -1.708, -0.700) ( 0.00, 0.00, 0.00) -182: 10 ( 2.285, -1.211, -5.461) ( 2.169, -1.148, -5.158) ( 5.07, 5.24, 5.54) -182: bond ( 2.961, 4.619, 0.235) ( 2.962, 4.623, 0.235) ( 0.05, 0.07, 0.00) -182: angle ( 2.550, -1.645, 0.209) ( 2.551, -1.645, 0.209) ( 0.02, 0.01, 0.00) -182: strbnd ( 0.004, -0.685, 0.065) ( 0.004, -0.685, 0.065) ( 0.00, 0.00, 0.00) -182: torsion ( 0.973, -0.360, -5.204) ( 0.973, -0.360, -5.204) ( 0.00, 0.00, 0.00) -182: oop ( 1.009, -0.526, -2.388) ( 0.892, -0.466, -2.086) (11.64, 3.15, 12.65) -182: vdw ( 0.753, -0.837, 0.354) ( 0.753, -0.837, 0.354) ( 0.00, 0.00, 0.00) -182: electro ( -5.967, -1.778, 1.269) ( -5.967, -1.778, 1.269) ( 0.00, 0.00, 0.00) -182: ok 12 # gradients -182: ok 13 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : valwou.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- -182: 1 ( -0.011, 0.008, -0.002) ( -0.007, 0.009, 0.001) ( 0.00, 0.00, 0.00) -182: bond (-15.066, 0.590, 13.579) (-15.064, 0.590, 13.581) ( 0.02, 0.02, 0.01) -182: angle ( 8.215, 21.265, -1.187) ( 8.215, 21.265, -1.186) ( 0.01, 0.00, 0.09) -182: strbnd ( 13.283, 1.537, -11.705) ( 13.283, 1.537, -11.705) ( 0.00, 0.01, 0.00) -182: torsion ( 0.469, -0.818, -0.491) ( 0.469, -0.818, -0.491) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw (-16.349, -14.076, -9.889) (-16.349, -14.076, -9.889) ( 0.00, 0.00, 0.00) -182: electro ( 9.439, -8.489, 9.691) ( 9.439, -8.489, 9.691) ( 0.00, 0.00, 0.00) -182: 2 ( 0.049, -0.041, -0.050) ( 0.056, -0.038, -0.044) ( 0.03, 0.01, 0.03) -182: bond ( -1.989, -5.973, 5.396) ( -1.982, -5.971, 5.401) ( 0.31, 0.05, 0.09) -182: angle ( 12.171, 18.575, -1.290) ( 12.172, 18.576, -1.289) ( 0.01, 0.01, 0.12) -182: strbnd ( -6.382, -16.381, 1.658) ( -6.383, -16.382, 1.658) ( 0.01, 0.00, 0.03) -182: torsion ( 1.307, -0.613, -0.923) ( 1.307, -0.613, -0.923) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.101, 3.444, -3.337) ( -4.101, 3.444, -3.336) ( 0.00, 0.00, 0.00) -182: electro ( -0.957, 0.907, -1.554) ( -0.957, 0.907, -1.554) ( 0.00, 0.00, 0.00) -182: 3 ( -0.003, 0.017, 0.026) ( -0.002, 0.019, 0.030) ( 0.00, 0.00, 0.01) -182: bond ( 0.886, -2.327, -4.505) ( 0.886, -2.325, -4.501) ( 0.02, 0.05, 0.10) -182: angle ( -9.163, -7.934, 2.295) ( -9.162, -7.934, 2.295) ( 0.01, 0.00, 0.00) -182: strbnd ( 0.035, -1.201, -0.650) ( 0.035, -1.201, -0.650) ( 0.00, 0.01, 0.01) -182: torsion ( -1.075, 0.327, -0.381) ( -1.075, 0.327, -0.381) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.954, 9.054, -3.466) ( -2.954, 9.054, -3.466) ( 0.00, 0.00, 0.00) -182: electro ( 12.267, 2.097, 6.733) ( 12.267, 2.097, 6.733) ( 0.00, 0.00, 0.00) -182: 4 ( -0.066, 0.014, 0.013) ( -0.060, 0.015, 0.014) ( 0.04, 0.00, 0.00) -182: bond ( -1.807, 0.231, 0.350) ( -1.802, 0.231, 0.350) ( 0.32, 0.00, 0.01) -182: angle ( -2.264, -11.394, -4.125) ( -2.264, -11.394, -4.124) ( 0.00, 0.01, 0.01) -182: strbnd ( -1.121, -0.534, 0.432) ( -1.121, -0.534, 0.432) ( 0.00, 0.00, 0.00) -182: torsion ( 0.219, 0.087, 1.070) ( 0.219, 0.087, 1.070) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -5.300, 9.953, -11.232) ( -5.300, 9.953, -11.232) ( 0.00, 0.00, 0.00) -182: electro ( 10.207, 1.672, 13.519) ( 10.207, 1.672, 13.519) ( 0.00, 0.00, 0.00) -182: 5 ( 0.024, -0.012, 0.001) ( 0.031, -0.008, 0.006) ( 0.02, 0.00, 0.00) -182: bond ( -2.431, 13.799, -9.128) ( -2.426, 13.802, -9.124) ( 0.21, 0.02, 0.05) -182: angle (-13.514, -12.442, 3.433) (-13.512, -12.439, 3.435) ( 0.02, 0.02, 0.07) -182: strbnd ( 10.215, 7.073, 7.282) ( 10.214, 7.072, 7.280) ( 0.01, 0.02, 0.02) -182: torsion ( -0.178, -0.134, -0.164) ( -0.178, -0.134, -0.164) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -3.406, 1.106, 0.053) ( -3.406, 1.106, 0.053) ( 0.00, 0.00, 0.00) -182: electro ( 9.338, -9.414, -1.474) ( 9.338, -9.414, -1.474) ( 0.00, 0.00, 0.00) -182: 6 ( -0.012, 0.002, 0.003) ( -0.008, 0.003, 0.004) ( 0.01, 0.00, 0.00) -182: bond ( 1.492, -0.032, 0.115) ( 1.496, -0.032, 0.116) ( 0.29, 0.00, 0.00) -182: angle ( 0.143, 3.198, -0.968) ( 0.143, 3.199, -0.968) ( 0.00, 0.02, 0.08) -182: strbnd ( 0.299, 1.855, -1.309) ( 0.299, 1.855, -1.309) ( 0.00, 0.00, 0.00) -181: electro ( -0.665, 0.593, 1.054) ( -0.665, 0.593, 1.054) ( 0.00, 0.00, 0.00) -181: 29 ( 0.385, 0.558, 0.067) ( 0.367, 0.535, 0.068) ( 0.68, 1.30, 0.01) -181: bond ( 0.302, -0.086, -3.852) ( 0.302, -0.086, -3.850) ( 0.00, 0.00, 0.06) -181: angle ( -6.191, 4.765, -0.593) ( -6.191, 4.765, -0.593) ( 0.00, 0.00, 0.00) -181: strbnd ( 0.076, 0.015, -2.804) ( 0.076, 0.015, -2.804) ( 0.00, 0.00, 0.00) -181: torsion ( 0.648, 0.848, 0.032) ( 0.648, 0.848, 0.032) ( 0.00, 0.01, 0.00) -181: oop ( 0.111, 0.143, 0.005) ( 0.093, 0.120, 0.005) ( 0.20, 0.34, 0.00) -181: vdw ( 5.741, -5.031, 8.170) ( 5.741, -5.031, 8.171) ( 0.00, 0.00, 0.00) -181: electro ( -0.302, -0.096, -0.891) ( -0.302, -0.096, -0.891) ( 0.00, 0.00, 0.00) -181: 30 ( -0.388, -0.464, -0.137) ( -0.390, -0.467, -0.134) ( 0.06, 0.11, 0.05) -181: bond ( -0.285, 0.192, 2.526) ( -0.284, 0.192, 2.529) ( 0.00, 0.00, 0.15) -181: angle ( 0.191, -0.141, 0.032) ( 0.191, -0.141, 0.032) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.092, 0.073, -0.831) ( -0.092, 0.073, -0.831) ( 0.00, 0.00, 0.00) -181: torsion ( -0.351, -0.466, -0.004) ( -0.351, -0.466, -0.004) ( 0.00, 0.01, 0.00) -181: oop ( 0.013, 0.017, 0.000) ( 0.011, 0.014, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.124, -0.078, -0.755) ( 0.124, -0.078, -0.755) ( 0.00, 0.00, 0.00) -181: electro ( 0.011, -0.061, -1.105) ( 0.011, -0.061, -1.105) ( 0.00, 0.00, 0.00) -181: 31 ( -0.193, 0.021, 0.101) ( -0.196, 0.016, 0.102) ( 0.05, 0.01, 0.01) -181: bond ( -1.807, 1.366, 0.917) ( -1.805, 1.368, 0.917) ( 0.11, 0.09, 0.05) -181: angle ( 0.005, 0.002, 0.007) ( 0.005, 0.002, 0.008) ( 0.00, 0.00, 0.00) -181: strbnd ( 0.452, -0.351, -0.140) ( 0.452, -0.351, -0.140) ( 0.00, 0.00, 0.00) -181: torsion ( -0.111, -0.144, -0.004) ( -0.110, -0.143, -0.004) ( 0.00, 0.00, 0.00) -181: oop ( 0.028, 0.036, 0.000) ( 0.023, 0.030, 0.000) ( 0.01, 0.02, 0.00) -181: vdw ( 0.558, -0.417, -0.304) ( 0.558, -0.417, -0.304) ( 0.00, 0.00, 0.00) -181: electro ( 0.682, -0.472, -0.376) ( 0.682, -0.472, -0.376) ( 0.00, 0.00, 0.00) -181: 32 ( -0.425, -0.505, -0.048) ( -0.365, -0.520, -0.079) ( 2.55, 0.73, 0.15) -181: bond ( -5.280, -7.572, -4.556) ( -5.277, -7.567, -4.554) ( 0.05, 0.06, 0.04) -181: angle ( -0.110, 0.279, -0.337) ( -0.110, 0.279, -0.337) ( 0.00, 0.01, 0.02) -181: strbnd ( 1.293, 1.229, 1.466) ( 1.293, 1.229, 1.466) ( 0.00, 0.01, 0.01) -181: torsion ( 1.739, -0.595, -1.027) ( 1.739, -0.595, -1.027) ( 0.00, 0.00, 0.00) -181: oop ( -0.260, 0.090, 0.151) ( -0.202, 0.070, 0.118) ( 1.49, 0.18, 0.50) -181: vdw ( 4.932, 0.142, 8.178) ( 4.933, 0.142, 8.178) ( 0.00, 0.00, 0.00) -181: electro ( -2.741, 5.922, -3.924) ( -2.741, 5.922, -3.924) ( 0.00, 0.00, 0.00) -181: 33 ( 0.059, 0.082, -0.083) ( 0.093, 0.076, -0.098) ( 0.20, 0.05, 0.12) -181: bond ( 4.715, 4.557, 6.062) ( 4.716, 4.560, 6.065) ( 0.02, 0.07, 0.06) -181: angle ( -7.689, -18.240, -5.025) ( -7.688, -18.238, -5.024) ( 0.01, 0.01, 0.01) -181: strbnd ( 3.295, -2.419, 7.181) ( 3.295, -2.419, 7.181) ( 0.00, 0.01, 0.00) -181: torsion ( -1.716, 0.412, 0.834) ( -1.716, 0.412, 0.834) ( 0.01, 0.00, 0.00) -181: oop ( -0.210, 0.072, 0.121) ( -0.178, 0.061, 0.103) ( 0.68, 0.08, 0.23) -181: vdw ( 1.937, 10.751, -6.247) ( 1.938, 10.752, -6.247) ( 0.00, 0.00, 0.00) -181: electro ( -0.274, 4.948, -3.009) ( -0.274, 4.948, -3.009) ( 0.00, 0.00, 0.00) -181: 34 ( 0.389, 0.093, 0.080) ( 0.395, 0.098, 0.086) ( 0.24, 0.05, 0.05) -181: bond ( -0.334, -4.761, 2.356) ( -0.329, -4.757, 2.361) ( 0.15, 0.10, 0.19) -181: angle ( 0.189, 3.946, 0.226) ( 0.190, 3.948, 0.228) ( 0.03, 0.05, 0.04) -181: strbnd ( 0.552, 0.973, 0.402) ( 0.551, 0.972, 0.402) ( 0.02, 0.16, 0.02) +183: 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) +183: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) +183: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) +183: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) +183: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) +183: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) +183: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) +183: electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) +183: 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) +183: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) +183: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) +183: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) +183: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) +183: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) +183: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) +183: electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) +183: 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) +183: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) +183: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) +183: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) +183: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) +183: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) +183: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) +183: electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) +183: 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) +183: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) +183: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) +183: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) +183: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) +183: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) +183: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) +183: electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) +183: 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) +183: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) +183: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) +183: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) +183: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) +183: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) +183: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) +183: electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) +183: 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) +183: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) +183: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) +183: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) +181: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) +181: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) +181: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) +181: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) +181: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) +181: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) +181: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) +181: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) +181: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) +181: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) +181: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) +181: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) +181: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) +181: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) +181: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) +181: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) +181: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) +181: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) +181: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) +181: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) +181: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) 179: electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) 179: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) 179: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) @@ -54545,7 +56765,7 @@ 179: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) 179: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) 179: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) @@ -54561,7 +56781,7 @@ 179: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) 179: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) 179: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) @@ -54579,221 +56799,96 @@ 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- -181: torsion ( 1.469, -0.111, -0.152) ( 1.469, -0.111, -0.152) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.779, 1.527, -7.078) ( -3.779, 1.527, -7.078) ( 0.00, 0.00, 0.00) -181: electro ( 2.292, -1.482, 4.326) ( 2.292, -1.482, 4.326) ( 0.00, 0.00, 0.00) -181: 35 ( 0.303, 0.212, 0.053) ( 0.304, 0.213, 0.055) ( 0.04, 0.01, 0.01) -181: bond ( 0.249, 0.013, 0.448) ( 0.250, 0.013, 0.451) ( 0.02, 0.00, 0.12) -181: angle ( 0.291, 0.661, -0.181) ( 0.291, 0.662, -0.181) ( 0.01, 0.04, 0.00) -181: strbnd ( -0.215, -0.451, -0.159) ( -0.215, -0.451, -0.159) ( 0.00, 0.00, 0.00) -181: torsion ( 0.017, -0.004, -0.009) ( 0.017, -0.004, -0.009) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.039, -0.007, -0.046) ( -0.039, -0.007, -0.046) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 36 ( 0.432, 0.172, 0.118) ( 0.434, 0.174, 0.120) ( 0.05, 0.03, 0.02) -181: bond ( 0.425, -0.592, -0.547) ( 0.425, -0.590, -0.545) ( 0.03, 0.08, 0.07) -181: angle ( 1.840, -0.935, 2.446) ( 1.841, -0.935, 2.446) ( 0.02, 0.03, 0.01) -181: strbnd ( 0.155, -0.679, -0.026) ( 0.155, -0.679, -0.026) ( 0.00, 0.00, 0.00) -181: torsion ( -0.272, -0.056, -0.151) ( -0.272, -0.056, -0.151) ( 0.00, 0.00, 0.00) +183: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) +183: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) +183: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) +183: electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) +183: 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) +183: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) +183: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) +183: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) +183: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) +183: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) +183: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) +183: electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) +183: 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) +183: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) +183: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) +183: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) +183: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) +183: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) +183: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) +183: electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) +183: 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) +183: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) +183: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) +183: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) +183: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) +183: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) +183: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) +183: electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) +183: 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) +183: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) +183: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) +183: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) +183: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) +183: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) +183: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) +183: electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) +183: 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) +183: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) +183: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) +183: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) +183: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) +183: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) +183: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) +183: electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) +183: 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) +181: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) +181: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) +181: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.715, 2.434, -1.604) ( -1.715, 2.434, -1.604) ( 0.00, 0.00, 0.00) +181: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 37 ( 0.355, -0.026, 0.062) ( 0.358, -0.025, 0.062) ( 0.11, 0.00, 0.00) -181: bond ( -0.517, -0.155, 0.092) ( -0.514, -0.155, 0.092) ( 0.16, 0.00, 0.00) -181: angle ( 0.968, -1.352, 3.151) ( 0.969, -1.351, 3.152) ( 0.01, 0.04, 0.01) -181: strbnd ( -0.412, -0.566, 0.270) ( -0.412, -0.566, 0.270) ( 0.00, 0.00, 0.00) -181: torsion ( -0.011, -0.098, -0.229) ( -0.011, -0.098, -0.229) ( 0.00, 0.00, 0.00) +181: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) +181: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) +181: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) +181: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) +181: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.326, 2.145, -3.222) ( 0.326, 2.145, -3.222) ( 0.00, 0.00, 0.00) +181: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 26 # gradients -181: ok 27 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/esomeprazole.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -182: torsion ( -0.068, 0.501, 1.024) ( -0.068, 0.501, 1.024) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.080, -0.124, -0.022) ( 0.080, -0.124, -0.022) ( 0.00, 0.00, 0.00) -182: electro ( -1.958, -5.395, 1.163) ( -1.958, -5.395, 1.163) ( 0.00, 0.00, 0.00) -182: 7 ( -0.003, 0.001, -0.011) ( -0.002, 0.003, -0.008) ( 0.00, 0.00, 0.00) -182: bond ( 1.037, -1.995, -2.372) ( 1.037, -1.994, -2.370) ( 0.04, 0.08, 0.10) -182: angle ( 7.753, 4.193, -0.134) ( 7.753, 4.193, -0.134) ( 0.01, 0.01, 0.00) -182: strbnd ( -1.461, 4.844, 2.139) ( -1.461, 4.844, 2.139) ( 0.01, 0.00, 0.00) -182: torsion ( -0.878, -0.004, -0.381) ( -0.878, -0.004, -0.381) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.671, -0.499, -3.122) ( -4.671, -0.499, -3.122) ( 0.00, 0.00, 0.00) -182: electro ( -1.784, -6.538, 3.859) ( -1.784, -6.538, 3.859) ( 0.00, 0.00, 0.00) -182: 8 ( -0.032, -0.009, -0.062) ( -0.026, -0.003, -0.056) ( 0.02, 0.01, 0.04) -182: bond ( 28.388, -6.583, 25.817) ( 28.392, -6.579, 25.822) ( 0.01, 0.07, 0.02) -182: angle ( 20.852, -42.145, 9.628) ( 20.855, -42.143, 9.631) ( 0.01, 0.01, 0.03) -182: strbnd (-22.777, 13.988, -5.015) (-22.779, 13.987, -5.016) ( 0.01, 0.01, 0.03) -182: torsion ( 0.321, 0.437, 0.397) ( 0.321, 0.437, 0.397) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -4.001, -4.773, -0.834) ( -4.001, -4.773, -0.833) ( 0.00, 0.00, 0.01) -182: electro (-22.814, 39.068, -30.055) (-22.814, 39.068, -30.055) ( 0.00, 0.00, 0.00) -182: 9 ( -0.012, -0.016, 0.015) ( -0.010, -0.015, 0.019) ( 0.00, 0.00, 0.01) -182: bond ( 4.898, 2.108, -13.219) ( 4.899, 2.108, -13.215) ( 0.01, 0.00, 0.03) -182: angle (-15.468, 14.840, -3.366) (-15.467, 14.841, -3.366) ( 0.00, 0.01, 0.00) -182: strbnd ( 2.100, -0.558, 3.958) ( 2.100, -0.557, 3.957) ( 0.00, 0.00, 0.00) -182: torsion ( -0.237, 0.413, -0.022) ( -0.237, 0.413, -0.022) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.287, -9.907, -2.057) ( 2.287, -9.907, -2.057) ( 0.01, 0.00, 0.00) -182: electro ( 6.408, -6.914, 14.722) ( 6.408, -6.914, 14.722) ( 0.00, 0.00, 0.00) -182: 10 ( 0.005, 0.002, -0.008) ( 0.006, 0.006, -0.007) ( 0.00, 0.00, 0.00) -182: bond ( -0.622, 8.610, -1.046) ( -0.621, 8.614, -1.046) ( 0.00, 0.05, 0.01) -182: angle ( -2.836, -0.584, -3.128) ( -2.836, -0.584, -3.128) ( 0.03, 0.00, 0.03) -182: strbnd ( 3.566, -9.587, 2.403) ( 3.565, -9.587, 2.403) ( 0.00, 0.00, 0.00) -182: torsion ( 0.022, -0.015, -0.134) ( 0.022, -0.015, -0.134) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -6.627, -4.176, -5.962) ( -6.626, -4.176, -5.962) ( 0.00, 0.00, 0.00) -182: electro ( 6.502, 5.754, 7.859) ( 6.502, 5.754, 7.859) ( 0.00, 0.00, 0.00) -182: 11 ( 0.002, 0.013, 0.066) ( 0.007, 0.019, 0.072) ( 0.00, 0.01, 0.04) -182: bond ( 1.773, 2.387, -5.000) ( 1.776, 2.390, -4.997) ( 0.16, 0.12, 0.06) -182: angle ( 0.727, 15.938, -2.297) ( 0.730, 15.941, -2.294) ( 0.20, 0.02, 0.12) -182: strbnd ( 3.999, 0.582, 7.350) ( 3.998, 0.581, 7.349) ( 0.02, 0.04, 0.01) -182: torsion ( 0.269, -0.168, -0.155) ( 0.269, -0.168, -0.155) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw (-12.090, -5.836, -10.984) (-12.090, -5.836, -10.983) ( 0.00, 0.00, 0.00) -182: electro ( 5.324, -12.890, 11.152) ( 5.324, -12.890, 11.152) ( 0.00, 0.00, 0.00) -182: 12 ( 0.053, 0.047, 0.012) ( 0.059, 0.054, 0.016) ( 0.03, 0.03, 0.00) -182: bond ( 12.471, 8.264, -8.201) ( 12.475, 8.269, -8.198) ( 0.03, 0.05, 0.04) -182: angle ( -4.431, -3.492, 12.184) ( -4.428, -3.490, 12.186) ( 0.05, 0.06, 0.02) -182: strbnd ( -0.524, -0.135, -1.592) ( -0.525, -0.135, -1.593) ( 0.04, 0.01, 0.09) -182: torsion ( 0.324, 0.205, -0.795) ( 0.324, 0.205, -0.795) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -2.153, -5.825, 12.012) ( -2.153, -5.825, 12.012) ( 0.01, 0.00, 0.00) -182: electro ( -5.634, 1.031, -13.597) ( -5.634, 1.031, -13.597) ( 0.00, 0.00, 0.00) -182: 13 ( -0.033, 0.044, -0.066) ( -0.028, 0.050, -0.060) ( 0.02, 0.02, 0.04) -182: bond ( -1.022, 2.769, -11.636) ( -1.018, 2.773, -11.632) ( 0.38, 0.15, 0.04) -182: angle ( 2.667, -0.692, 3.803) ( 2.669, -0.690, 3.805) ( 0.08, 0.14, 0.05) -182: strbnd ( -0.724, -0.340, -1.109) ( -0.725, -0.341, -1.109) ( 0.06, 0.02, 0.06) -182: torsion ( 0.405, 1.098, -1.920) ( 0.405, 1.098, -1.920) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -1.359, -2.790, 10.796) ( -1.359, -2.790, 10.796) ( 0.00, 0.00, 0.00) -182: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 14 ( 0.007, -0.025, 0.013) ( 0.013, -0.021, 0.019) ( 0.00, 0.01, 0.01) -182: bond ( 11.175, -20.171, 13.213) ( 11.179, -20.168, 13.217) ( 0.04, 0.02, 0.03) -182: angle ( 2.571, 9.759, 3.518) ( 2.573, 9.761, 3.520) ( 0.08, 0.02, 0.06) -182: strbnd ( -2.280, 2.701, -3.055) ( -2.280, 2.700, -3.056) ( 0.02, 0.05, 0.02) -182: torsion ( -0.110, -0.615, 0.673) ( -0.110, -0.615, 0.673) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.374, 10.869, -0.069) ( 0.374, 10.869, -0.069) ( 0.01, 0.00, 0.00) -182: electro (-11.723, -2.568, -14.267) (-11.723, -2.568, -14.267) ( 0.00, 0.00, 0.00) -182: 15 ( 0.013, -0.037, -0.024) ( 0.019, -0.032, -0.019) ( 0.01, 0.02, 0.01) -182: bond ( -3.351, -12.352, -4.364) ( -3.347, -12.347, -4.360) ( 0.12, 0.03, 0.09) -182: angle ( 1.262, 4.111, 2.963) ( 1.264, 4.113, 2.965) ( 0.16, 0.05, 0.07) -182: strbnd ( 0.414, -1.051, 0.669) ( 0.413, -1.052, 0.669) ( 0.03, 0.07, 0.04) -182: torsion ( 0.521, -2.349, -0.078) ( 0.521, -2.349, -0.078) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 1.168, 11.604, 0.785) ( 1.168, 11.604, 0.785) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 16 ( -0.001, 0.047, -0.037) ( 0.003, 0.054, -0.031) ( 0.00, 0.03, 0.02) -182: bond (-10.254, 10.924, 12.441) (-10.251, 10.929, 12.446) ( 0.03, 0.04, 0.03) -182: angle ( 11.832, -5.832, 1.537) ( 11.834, -5.830, 1.540) ( 0.02, 0.04, 0.14) -182: strbnd ( 3.079, -1.593, -1.792) ( 3.078, -1.593, -1.793) ( 0.04, 0.03, 0.03) -182: torsion ( -0.671, 0.413, 0.394) ( -0.671, 0.413, 0.394) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 10.629, -5.544, -4.869) ( 10.629, -5.544, -4.869) ( 0.00, 0.00, 0.00) -182: electro (-14.616, 1.679, -7.750) (-14.616, 1.679, -7.750) ( 0.00, 0.00, 0.00) -182: 17 ( 0.044, -0.013, -0.069) ( 0.050, -0.007, -0.064) ( 0.02, 0.01, 0.04) -182: bond (-11.600, 1.517, 0.561) (-11.596, 1.521, 0.565) ( 0.04, 0.28, 0.22) -182: angle ( 4.361, 1.078, 1.006) ( 4.363, 1.080, 1.008) ( 0.05, 0.19, 0.21) -182: strbnd ( -1.688, -0.141, -0.612) ( -1.689, -0.142, -0.613) ( 0.04, 0.01, 0.05) -182: torsion ( -1.913, 0.730, 0.873) ( -1.913, 0.730, 0.873) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 1 ( -0.595, 0.676, -0.223) ( -0.647, 0.628, 0.039) ( 3.09, 3.19, 5.85) -181: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -181: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -181: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -181: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -181: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -181: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -181: electro ( 1.944, 0.348, 0.151) ( 1.944, 0.348, 0.151) ( 0.00, 0.00, 0.00) -181: 2 ( 0.243, -0.582, 0.489) ( 0.380, -0.465, -0.033) ( 3.33, 6.81, 25.52) -181: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -181: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -181: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -181: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -181: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -181: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -181: electro ( 0.206, -1.014, -0.227) ( 0.206, -1.014, -0.227) ( 0.00, 0.00, 0.00) -181: 3 ( -0.763, 1.187, -0.035) ( -0.848, 1.119, 0.325) ( 6.49, 5.73, 1.25) -181: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -181: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -181: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -181: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -181: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -181: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -181: electro ( -2.277, 0.151, -0.665) ( -2.277, 0.151, -0.665) ( 0.00, 0.00, 0.00) -181: 4 ( 1.476, -1.408, -0.324) ( 1.484, -1.398, -0.333) ( 0.57, 0.66, 0.29) -181: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -181: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -181: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -181: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -181: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -181: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -181: electro ( 1.398, 0.286, -0.115) ( 1.398, 0.286, -0.115) ( 0.00, 0.00, 0.00) -181: 5 ( -7.232, 4.097, 0.766) ( -7.223, 4.103, 0.756) ( 0.13, 0.16, 0.75) -181: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -181: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -181: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -181: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -181: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -181: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -181: electro ( -1.373, 2.267, -0.544) ( -1.373, 2.267, -0.544) ( 0.00, 0.00, 0.00) -181: 6 ( 1.194, -0.710, -0.021) ( 1.214, -0.689, -0.081) ( 1.75, 1.54, 0.13) -181: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -181: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -181: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) -182: vdw ( 10.884, -3.197, -1.897) ( 10.884, -3.196, -1.897) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 18 ( -0.052, 0.010, 0.016) ( -0.046, 0.015, 0.022) ( 0.03, 0.01, 0.01) -182: bond ( -8.989, -3.786, -7.821) ( -8.985, -3.782, -7.817) ( 0.04, 0.10, 0.05) -182: angle ( -7.201, -4.293, -6.623) ( -7.199, -4.291, -6.620) ( 0.03, 0.05, 0.03) -182: strbnd ( 0.874, 0.570, 0.666) ( 0.873, 0.569, 0.665) ( 0.06, 0.05, 0.05) -182: torsion ( 3.308, 1.707, 2.879) ( 3.308, 1.708, 2.879) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 11.956, 5.812, 10.915) ( 11.956, 5.812, 10.915) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 19 ( -0.010, -0.054, -0.000) ( -0.010, -0.051, 0.000) ( 0.00, 0.02, 0.00) -182: bond ( 0.153, 1.775, -0.001) ( 0.153, 1.779, -0.001) ( 0.00, 0.19, 0.00) -182: angle ( 0.670, -0.060, -4.842) ( 0.670, -0.060, -4.841) ( 0.03, 0.00, 0.01) -182: strbnd ( 0.815, 0.040, -1.119) ( 0.815, 0.040, -1.119) ( 0.00, 0.00, 0.00) -182: torsion ( -0.405, 0.035, 0.864) ( -0.405, 0.035, 0.864) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -1.243, -1.845, 5.098) ( -1.243, -1.845, 5.098) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 20 ( -0.030, 0.008, -0.000) ( -0.027, 0.009, 0.001) ( 0.01, 0.00, 0.00) -182: bond ( 1.090, -0.510, -0.354) ( 1.093, -0.510, -0.354) ( 0.24, 0.03, 0.01) -182: angle ( -1.149, 1.385, -5.542) ( -1.148, 1.385, -5.542) ( 0.01, 0.03, 0.01) -182: strbnd ( 0.136, 1.058, -0.892) ( 0.136, 1.058, -0.892) ( 0.00, 0.00, 0.00) -182: torsion ( -0.156, -0.327, -0.012) ( -0.156, -0.327, -0.012) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.048, -1.599, 6.800) ( 0.048, -1.599, 6.800) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 21 ( 0.026, -0.047, 0.017) ( 0.027, -0.045, 0.018) ( 0.00, 0.01, 0.00) -182: bond ( -1.201, 2.098, -1.005) ( -1.200, 2.100, -1.004) ( 0.06, 0.10, 0.05) -182: angle ( 1.262, -0.296, -2.127) ( 1.262, -0.296, -2.126) ( 0.04, 0.01, 0.02) -182: strbnd ( 0.580, -0.948, -0.176) ( 0.580, -0.948, -0.176) ( 0.00, 0.00, 0.00) -182: torsion ( -0.425, -0.185, 0.120) ( -0.425, -0.185, 0.120) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( -0.190, -0.716, 3.204) ( -0.190, -0.716, 3.204) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 22 ( -0.010, 0.005, 0.009) ( -0.009, 0.007, 0.011) ( 0.00, 0.00, 0.00) -182: bond ( 1.021, -1.244, -1.972) ( 1.022, -1.244, -1.970) ( 0.05, 0.07, 0.10) -182: angle ( 0.097, 2.258, -1.376) ( 0.097, 2.259, -1.375) ( 0.00, 0.02, 0.01) -182: strbnd ( -0.623, 0.860, 0.374) ( -0.623, 0.860, 0.374) ( 0.00, 0.00, 0.00) -182: torsion ( -0.785, -0.995, 0.221) ( -0.785, -0.995, 0.221) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.280, -0.873, 2.761) ( 0.280, -0.873, 2.761) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 23 ( -0.000, -0.002, -0.005) ( 0.003, -0.001, -0.004) ( 0.00, 0.00, 0.00) -182: bond ( -2.170, 0.852, 0.493) ( -2.167, 0.853, 0.494) ( 0.13, 0.04, 0.01) +181: 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) +181: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) +181: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) +181: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) +181: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) +181: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) +181: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) +181: electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) +181: 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) +181: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) +181: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) +181: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) +181: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) +181: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) +181: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) +181: electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) +181: 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) +181: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) +181: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) +181: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) +181: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) +181: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) +181: electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) +181: 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) +181: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) +181: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) +181: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) +181: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) +181: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) +181: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) 179: 1 ( -0.056, -0.051, 0.261) ( -0.002, 0.035, 0.079) ( 0.30, 0.44, 4.74) 179: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) 179: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) @@ -54833,11 +56928,106 @@ 179: torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) -179: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 6 ( -0.046, -0.324, 0.524) ( 0.044, -0.163, 0.161) ( 0.41, 5.19, 19.00) 179: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) 179: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) 179: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) +181: electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) +181: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) +181: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) +181: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) +181: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) +181: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) +181: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) +181: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) +181: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) +181: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) +181: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) +181: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) +181: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) +181: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) +181: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) +181: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) +181: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) +181: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) +181: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) +181: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) +181: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) +181: electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) +181: ok 30 # gradients +181: ok 31 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +183: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) +183: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) +183: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) +183: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) +183: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) +183: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) +183: electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) +183: 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) +183: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) +183: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) +183: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) +183: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) +183: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) +183: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) +183: electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) +183: 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) +183: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) +183: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) +183: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) +183: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) +183: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) +183: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) +183: electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) +183: 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) +183: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) +183: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) +183: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) +183: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) +183: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) +183: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) +183: electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) +183: 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) +183: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) +183: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) +183: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) +183: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) +183: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) +183: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) +183: electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) +183: 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) +183: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) +183: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) +183: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) +183: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) +183: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) 179: torsion ( 0.143, 0.217, -0.423) ( 0.143, 0.217, -0.423) ( 0.00, 0.00, 0.00) 179: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) 179: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) @@ -54883,6 +57073,117 @@ 179: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) 179: electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) 179: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) +181: 1 ( -0.255, -0.617, 1.068) ( -0.201, -0.530, 0.886) ( 1.38, 5.33, 17.03) +181: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) +181: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) +181: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) +181: torsion ( 0.468, -0.938, -1.518) ( 0.468, -0.938, -1.518) ( 0.00, 0.00, 0.00) +181: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) +181: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) +181: electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) +181: 2 ( 0.399, 1.062, -2.385) ( 0.187, 0.693, -1.476) ( 8.42, 34.69, 38.11) +181: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) +181: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) +181: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) +181: torsion ( -0.041, 0.220, 0.015) ( -0.041, 0.220, 0.016) ( 0.00, 0.00, 0.00) +181: oop ( 1.254, 2.136, -5.164) ( 1.034, 1.760, -4.257) (17.50, 17.63, 17.56) +181: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) +181: electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) +181: 3 ( 0.099, -0.104, -0.377) ( 0.100, -0.101, -0.376) ( 0.01, 0.03, 0.02) +181: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) +181: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) +181: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) +181: torsion ( -0.213, 0.132, 0.739) ( -0.213, 0.132, 0.739) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 4 ( 0.072, 0.361, -0.277) ( 0.073, 0.362, -0.276) ( 0.01, 0.05, 0.04) +181: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) +181: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) +181: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) +181: torsion ( 0.067, 0.385, -0.305) ( 0.067, 0.385, -0.305) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 ( -0.048, 0.159, 0.077) ( -0.047, 0.160, 0.080) ( 0.00, 0.01, 0.02) +181: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) +181: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) +181: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) +181: torsion ( -0.071, 0.501, 0.170) ( -0.071, 0.501, 0.170) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 6 ( -0.044, -0.320, 0.515) ( 0.046, -0.160, 0.153) ( 0.39, 5.13, 18.69) +181: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) +181: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) +181: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) +183: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) +183: electro ( 0.615, 0.171, 0.131) ( 0.615, 0.171, 0.131) ( 0.00, 0.00, 0.00) +183: 18 (-14.723, -32.439, 10.525) (-14.730, -32.402, 10.710) ( 0.05, 0.11, 1.75) +183: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) +183: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) +183: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) +183: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) +183: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) +183: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) +183: electro ( -0.625, -0.180, -0.050) ( -0.625, -0.180, -0.050) ( 0.00, 0.00, 0.00) +183: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) +183: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) +183: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) +183: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) +183: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) +183: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) +183: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) +183: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) +183: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) +183: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) +183: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) +183: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) +183: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) +183: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) +183: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) +183: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) +183: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) +183: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 16 # gradients +183: ok 17 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- 179: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) 179: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) 179: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) @@ -54928,6 +57229,95 @@ 179: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) 179: torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( 0.145, 0.220, -0.431) ( 0.145, 0.220, -0.431) ( 0.00, 0.00, 0.00) +181: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) +181: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) +181: electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) +181: 7 ( -1.084, -2.080, 4.678) ( -0.929, -1.820, 4.094) (14.27, 12.52, 12.48) +181: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) +181: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) +181: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) +181: torsion ( -1.314, -1.588, 4.757) ( -1.314, -1.588, 4.757) ( 0.00, 0.00, 0.01) +181: oop ( -0.890, -1.592, 3.617) ( -0.742, -1.338, 3.031) (13.16, 15.96, 16.21) +181: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) +181: electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) +181: 8 ( 0.362, 0.876, -1.744) ( 0.339, 0.818, -1.626) ( 0.81, 5.07, 6.74) +181: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) +181: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) +181: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) +181: torsion ( 0.185, 0.569, -1.322) ( 0.185, 0.569, -1.322) ( 0.00, 0.00, 0.01) +181: oop ( 0.183, 0.439, -0.858) ( 0.158, 0.378, -0.741) ( 0.46, 2.64, 10.05) +181: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) +181: electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) +181: 9 ( -0.244, 0.022, -1.499) ( 0.767, 0.942, -1.037) (24.71, 1.98, 30.81) +181: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) +181: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) +181: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) +181: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) +181: oop ( -4.053, -4.498, -2.741) ( -3.047, -3.584, -2.283) (24.82, 20.32, 16.71) +181: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) +181: electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) +181: 10 ( -2.185, -5.140, -3.398) ( -2.240, -4.992, -3.264) ( 2.50, 2.89, 3.97) +181: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) +181: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) +181: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) +181: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) +181: oop ( -0.874, -2.291, -1.521) ( -0.933, -2.145, -1.392) ( 5.17, 6.34, 8.45) +181: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) +181: electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) +181: 11 ( 3.745, 17.929, 6.367) ( 4.378, 17.893, 6.474) (16.89, 0.20, 1.69) +181: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) +181: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) +181: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) +181: torsion ( 5.606, 14.261, -6.736) ( 5.606, 14.261, -6.736) ( 0.00, 0.00, 0.00) +181: oop ( -1.916, 3.215, 0.391) ( -1.291, 3.177, 0.494) (32.66, 1.18, 4.02) +181: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) +181: electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) +181: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) +183: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +183: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +183: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +183: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +183: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +183: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) +183: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) +183: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) +183: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) +183: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) +183: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) +183: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) +183: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +183: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +183: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +183: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +183: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +183: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) +183: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) +183: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) +183: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) +183: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) +183: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) +183: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) +183: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) +183: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) 179: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) 179: electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) 179: 18 ( -0.527, 0.717, 0.247) ( -0.131, -0.014, -0.098) (20.83, 52.36, 8.52) @@ -54969,9 +57359,99 @@ 179: torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) 179: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) +181: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) +181: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) +181: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) +181: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) +181: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) +181: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) +181: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) +181: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) +181: electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) +181: 14 ( 0.757, -0.748, 0.385) ( -3.436, -5.579, -1.228) (317.23, 361.26, 62.00) +181: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) +181: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) +181: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) +181: torsion ( -1.040, -7.523, 2.789) ( -1.040, -7.523, 2.789) ( 0.01, 0.00, 0.00) +181: oop ( 13.584, 16.275, 6.445) ( 9.386, 11.441, 4.821) (30.90, 29.70, 25.21) +181: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) +181: electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) +181: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) +181: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) +181: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) +181: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) +181: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 16 ( -2.859, -3.548, -1.151) ( -0.202, -0.378, -0.176) (92.93, 89.34, 84.72) +181: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) +181: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) +181: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) +181: torsion ( 1.428, 2.859, 0.669) ( 1.428, 2.859, 0.669) ( 0.00, 0.00, 0.00) +181: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) +181: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) +181: electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) +181: 17 ( 0.002, 0.044, -0.035) ( 0.007, 0.048, -0.031) ( 0.00, 0.02, 0.02) +181: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) +181: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) +181: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) +181: torsion ( -1.315, -0.128, -0.321) ( -1.315, -0.128, -0.321) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) +183: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) +183: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) +183: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) +183: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) +183: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) +183: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) +183: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) +183: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) +183: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) +183: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) +183: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) +183: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) +183: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) +183: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) +183: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) +183: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +183: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) +183: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) +183: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) +183: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) +183: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) +183: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) +183: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) +183: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) +183: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) 179: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) 179: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) 179: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) @@ -55017,6 +57497,50 @@ 179: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) +181: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) +181: electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) +181: 18 ( 1.407, -7.885, -2.678) ( 1.645, -7.234, -2.828) (16.96, 8.25, 5.60) +181: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) +181: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) +181: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) +181: torsion ( 2.895, -5.723, 2.052) ( 2.895, -5.723, 2.052) ( 0.00, 0.00, 0.00) +181: oop ( -1.124, -3.995, 0.695) ( -0.890, -3.350, 0.539) (20.81, 16.16, 10.85) +181: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) +181: electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) +181: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) +181: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) +181: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) +181: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) +181: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) +181: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) +181: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) +181: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) +181: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 21 ( -0.137, -0.079, 0.370) ( -1.098, -0.257, 1.165) (13.13, 1.41, 29.42) +181: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) +181: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) +181: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) +181: torsion ( -2.717, 0.003, 3.882) ( -2.716, 0.003, 3.882) ( 0.00, 0.00, 0.00) +181: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) +181: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) +181: electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) +181: 22 ( -0.007, -0.027, 0.080) ( -0.006, -0.025, 0.082) ( 0.00, 0.00, 0.02) +181: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) +181: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) +181: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) +181: torsion ( -2.347, -0.316, -0.016) ( -2.347, -0.316, -0.016) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) +181: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) 179: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) @@ -55025,7 +57549,7 @@ 179: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) 179: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) 179: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) @@ -55051,6 +57575,96 @@ 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- +183: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) +183: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) +183: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) +183: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) +183: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) +183: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) +183: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) +183: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) +183: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) +183: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) +183: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) +183: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) +183: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) +183: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) +183: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) +183: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) +183: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) +183: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) +183: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) +183: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) +183: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) +183: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) +183: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) +183: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) +181: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) +181: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) +181: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) +181: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) +181: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) +181: electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) +181: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) +181: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) +181: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) +181: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) +181: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) +181: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) +181: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) +181: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) +181: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) +181: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) +181: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) +181: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) +181: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) +181: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) +181: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) +181: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) +181: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) +181: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) +181: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) +181: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) +181: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) 179: 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) 179: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) 179: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) @@ -55095,85 +57709,84 @@ 179: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) 179: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) 179: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) -182: angle ( -2.709, -4.551, -4.037) ( -2.709, -4.550, -4.036) ( 0.00, 0.01, 0.01) -182: strbnd ( 0.176, -2.037, 0.838) ( 0.176, -2.037, 0.838) ( 0.00, 0.00, 0.00) -182: torsion ( 0.238, 0.878, -0.470) ( 0.238, 0.878, -0.470) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 4.466, 4.856, 3.170) ( 4.466, 4.856, 3.170) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 24 ( -0.002, 0.009, -0.015) ( -0.001, 0.010, -0.012) ( 0.00, 0.00, 0.00) -182: bond ( 0.707, 0.613, -2.070) ( 0.707, 0.614, -2.067) ( 0.02, 0.02, 0.14) -182: angle ( -4.504, -2.559, -2.301) ( -4.503, -2.559, -2.301) ( 0.01, 0.02, 0.01) -182: strbnd ( 0.695, -2.064, 0.376) ( 0.695, -2.064, 0.376) ( 0.00, 0.00, 0.00) -182: torsion ( -0.221, -0.053, -0.091) ( -0.221, -0.053, -0.091) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.321, 4.072, 4.071) ( 3.321, 4.072, 4.071) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 25 ( -0.009, -0.007, -0.002) ( -0.007, -0.005, -0.001) ( 0.00, 0.00, 0.00) -182: bond ( -1.648, -1.647, 1.112) ( -1.647, -1.646, 1.112) ( 0.08, 0.08, 0.06) -182: angle ( 1.712, -2.113, -0.592) ( 1.713, -2.113, -0.591) ( 0.02, 0.01, 0.03) -182: strbnd ( 0.745, 0.180, -0.903) ( 0.745, 0.180, -0.903) ( 0.00, 0.00, 0.00) -182: torsion ( -1.112, 0.821, -0.431) ( -1.112, 0.821, -0.431) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.294, 2.752, 0.812) ( 0.294, 2.752, 0.812) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 26 ( -0.008, 0.000, 0.010) ( -0.007, 0.001, 0.012) ( 0.00, 0.00, 0.00) -182: bond ( 1.332, -1.438, -1.930) ( 1.333, -1.438, -1.928) ( 0.06, 0.06, 0.09) -182: angle ( -0.781, -2.060, 0.995) ( -0.781, -2.059, 0.995) ( 0.03, 0.02, 0.03) -182: strbnd ( -0.923, 0.023, 0.780) ( -0.923, 0.023, 0.780) ( 0.00, 0.00, 0.00) -182: torsion ( -0.202, 0.234, -0.314) ( -0.202, 0.234, -0.314) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.566, 3.241, 0.479) ( 0.566, 3.241, 0.479) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 27 ( 0.005, -0.016, 0.014) ( 0.006, -0.015, 0.017) ( 0.00, 0.00, 0.00) -182: bond ( -0.381, -0.596, 1.972) ( -0.381, -0.596, 1.975) ( 0.00, 0.02, 0.15) -182: angle ( -5.129, 2.087, -0.360) ( -5.128, 2.087, -0.360) ( 0.01, 0.02, 0.00) -182: strbnd ( -1.239, 1.214, 0.126) ( -1.239, 1.214, 0.126) ( 0.00, 0.00, 0.00) -182: torsion ( 0.569, -0.651, -0.087) ( 0.569, -0.651, -0.087) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 6.185, -2.069, -1.637) ( 6.186, -2.069, -1.637) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 28 ( 0.001, -0.026, -0.001) ( 0.001, -0.023, 0.000) ( 0.00, 0.01, 0.00) -182: bond ( 0.029, 2.103, -0.090) ( 0.029, 2.106, -0.090) ( 0.00, 0.16, 0.00) -182: angle ( -3.823, 0.096, 0.999) ( -3.823, 0.096, 0.999) ( 0.02, 0.00, 0.05) -182: strbnd ( -1.408, 0.111, 1.022) ( -1.408, 0.111, 1.022) ( 0.00, 0.00, 0.00) -182: torsion ( 0.186, -0.014, -0.265) ( 0.186, -0.014, -0.265) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 5.016, -2.322, -1.666) ( 5.016, -2.322, -1.666) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 29 ( -0.010, 0.009, 0.006) ( -0.009, 0.011, 0.007) ( 0.00, 0.00, 0.00) -182: bond ( -1.360, 1.906, -0.984) ( -1.359, 1.908, -0.983) ( 0.07, 0.10, 0.05) -182: angle ( -1.796, -0.247, 2.003) ( -1.796, -0.247, 2.004) ( 0.02, 0.01, 0.02) -182: strbnd ( 0.022, -0.940, 0.574) ( 0.022, -0.940, 0.574) ( 0.00, 0.00, 0.00) -182: torsion ( 0.230, -0.392, -1.079) ( 0.230, -0.392, -1.079) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 2.893, -0.319, -0.508) ( 2.893, -0.319, -0.508) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 30 ( -0.034, -0.020, 0.025) ( -0.032, -0.019, 0.027) ( 0.01, 0.00, 0.00) -182: bond ( -1.739, -1.521, 1.401) ( -1.737, -1.520, 1.402) ( 0.08, 0.07, 0.07) -182: angle ( -1.608, 1.824, -0.015) ( -1.608, 1.824, -0.015) ( 0.02, 0.02, 0.00) -182: strbnd ( 0.184, 0.874, -0.682) ( 0.184, 0.874, -0.682) ( 0.00, 0.00, 0.00) -182: torsion ( 0.081, -0.467, -0.406) ( 0.081, -0.467, -0.406) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 3.048, -0.731, -0.273) ( 3.048, -0.731, -0.273) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: 31 ( 0.009, -0.001, 0.008) ( 0.010, 0.000, 0.009) ( 0.00, 0.00, 0.00) -182: bond ( -0.898, -0.437, -0.824) ( -0.896, -0.436, -0.823) ( 0.15, 0.02, 0.11) -182: angle ( 0.051, 0.059, -0.088) ( 0.051, 0.060, -0.088) ( 0.00, 0.00, 0.00) -182: strbnd ( -0.056, 0.008, -0.026) ( -0.056, 0.008, -0.026) ( 0.00, 0.00, 0.00) -182: torsion ( -0.032, -0.088, 0.081) ( -0.032, -0.087, 0.081) ( 0.00, 0.00, 0.00) -182: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: vdw ( 0.943, 0.456, 0.865) ( 0.943, 0.456, 0.865) ( 0.00, 0.00, 0.00) -182: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -182: ok 14 # gradients -182: ok 15 # energy -182: ---------------------------------------------------------------------------------------- -182: -182: VALIDATE GRADIENTS : vuwxug.xyz -182: -182: -182: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -182: ---------------------------------------------------------------------------------------- +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) +181: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) +181: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) +181: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) +181: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) +181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) +181: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) +181: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) +181: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) +181: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) +181: electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) +181: 31 ( 0.125, 0.139, 0.019) ( 0.600, 0.242, -0.362) ( 5.95, 1.43, 0.73) +181: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) +181: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) +181: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) +181: torsion ( 0.247, 0.012, -0.130) ( 0.247, 0.012, -0.130) ( 0.00, 0.00, 0.00) +181: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) +181: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) +181: electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) +181: ok 32 # gradients +181: ok 33 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +183: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) +183: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) +183: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) +183: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) +183: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) +183: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) +183: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) +183: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) +183: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) +183: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) +183: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) +183: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) +183: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) +183: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) +183: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) +183: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) +183: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) +183: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) +183: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) +183: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) +183: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) +183: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) +183: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) 179: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) 179: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) 179: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) @@ -55219,240 +57832,95 @@ 179: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) 179: electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) 179: 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) -182: 1 ( 3.869, 2.130, -0.620) ( 3.613, 1.990, -0.587) ( 6.61, 6.59, 2.03) -182: bond ( 4.935, -9.109, -1.104) ( 4.935, -9.107, -1.104) ( 0.02, 0.03, 0.01) -182: angle ( -2.548, -2.956, 12.992) ( -2.548, -2.956, 12.993) ( 0.00, 0.00, 0.01) -182: strbnd ( 3.655, -7.443, 0.124) ( 3.655, -7.443, 0.124) ( 0.00, 0.00, 0.00) -182: torsion ( 4.665, 2.461, 0.552) ( 4.665, 2.461, 0.552) ( 0.00, 0.00, 0.00) -182: oop ( 1.651, 0.927, -0.264) ( 1.394, 0.784, -0.232) (15.54, 13.24, 0.84) -182: vdw ( -2.138, 3.876, -4.785) ( -2.138, 3.876, -4.785) ( 0.00, 0.00, 0.00) -182: electro ( -6.351, 14.374, -8.135) ( -6.351, 14.374, -8.135) ( 0.00, 0.00, 0.00) -182: 2 ( 4.195, 1.244, -0.194) ( 3.655, 1.086, -0.159) (12.86, 12.64, 0.68) -182: bond ( 6.117, -25.834, -17.177) ( 6.117, -25.831, -17.166) ( 0.01, 0.01, 0.06) -182: angle ( -9.069, 20.562, 11.811) ( -9.068, 20.564, 11.813) ( 0.00, 0.01, 0.02) -182: strbnd ( -0.570, 2.942, 11.231) ( -0.570, 2.942, 11.229) ( 0.00, 0.01, 0.02) -182: torsion ( 5.123, 1.707, -0.094) ( 5.124, 1.707, -0.094) ( 0.01, 0.00, 0.00) -182: oop ( 3.384, 0.966, -0.184) ( 2.844, 0.804, -0.160) (15.97, 15.69, 0.44) -182: vdw ( -0.760, 1.774, -1.397) ( -0.760, 1.774, -1.397) ( 0.00, 0.00, 0.00) -182: electro ( -0.031, -0.874, -4.384) ( -0.031, -0.874, -4.384) ( 0.00, 0.00, 0.00) -182: 3 (-13.485, -5.099, 2.472) (-12.579, -4.741, 2.343) ( 6.72, 7.01, 5.25) -182: bond ( -0.092, -4.505, 20.203) ( -0.091, -4.501, 20.209) ( 0.01, 0.11, 0.03) -182: angle ( 15.243, -23.754, -22.274) ( 15.243, -23.753, -22.272) ( 0.00, 0.01, 0.01) -182: strbnd ( -1.022, 1.368, 2.985) ( -1.022, 1.367, 2.985) ( 0.02, 0.04, 0.02) -182: torsion (-13.583, -4.422, 0.322) (-13.582, -4.422, 0.322) ( 0.00, 0.00, 0.00) -182: oop ( -6.172, -2.314, 1.085) ( -5.268, -1.962, 0.948) (14.65, 15.20, 12.64) -182: vdw ( -1.549, 6.037, 1.007) ( -1.549, 6.037, 1.007) ( 0.00, 0.00, 0.00) -182: electro ( -6.310, 22.492, -0.857) ( -6.310, 22.492, -0.857) ( 0.00, 0.00, 0.00) -182: 4 ( 0.015, 0.009, -0.021) ( 0.130, 0.041, -0.020) ( 0.18, 0.03, 0.00) -182: bond ( 0.074, -3.835, -13.494) ( 0.074, -3.834, -13.485) ( 0.00, 0.02, 0.06) -182: angle ( 0.976, -3.230, 0.924) ( 0.976, -3.229, 0.924) ( 0.00, 0.02, 0.01) -182: strbnd ( -0.552, 0.029, -7.860) ( -0.552, 0.029, -7.860) ( 0.00, 0.00, 0.00) -182: torsion ( -1.551, -0.406, 0.107) ( -1.551, -0.406, 0.107) ( 0.01, 0.00, 0.00) -182: oop ( -0.503, -0.135, 0.036) ( -0.388, -0.104, 0.028) ( 5.79, 0.41, 0.03) -182: vdw ( 0.515, 2.328, 5.755) ( 0.515, 2.328, 5.755) ( 0.00, 0.01, 0.00) -182: electro ( 1.057, 5.257, 14.512) ( 1.057, 5.257, 14.512) ( 0.00, 0.00, 0.00) -182: 5 ( 5.402, 1.718, -1.674) ( 5.102, 1.621, -1.576) ( 5.55, 5.65, 5.91) -182: bond ( 0.018, 0.073, 0.129) ( 0.018, 0.074, 0.133) ( 0.00, 0.01, 0.05) -182: angle ( -4.844, 9.643, -4.711) ( -4.844, 9.644, -4.711) ( 0.00, 0.01, 0.00) -182: strbnd ( -0.264, 0.055, 0.251) ( -0.264, 0.055, 0.251) ( 0.00, 0.00, 0.00) -182: torsion ( 4.479, 0.424, -0.834) ( 4.479, 0.424, -0.834) ( 0.00, 0.00, 0.00) -182: oop ( 2.303, 0.738, -0.718) ( 2.003, 0.639, -0.623) (13.05, 7.29, 6.82) -182: vdw ( -0.672, 1.547, -1.346) ( -0.672, 1.547, -1.346) ( 0.00, 0.00, 0.00) -182: electro ( 4.382, -10.762, 5.553) ( 4.382, -10.762, 5.553) ( 0.00, 0.00, 0.00) -182: 6 ( -4.199, -1.254, 0.172) ( -3.655, -1.086, 0.159) (12.96, 13.38, 0.22) -182: bond ( -6.118, 25.827, 17.156) ( -6.117, 25.831, 17.166) ( 0.01, 0.01, 0.06) -182: angle ( 9.068, -20.566, -11.815) ( 9.068, -20.564, -11.813) ( 0.00, 0.01, 0.02) -182: strbnd ( 0.570, -2.941, -11.227) ( 0.570, -2.942, -11.229) ( 0.00, 0.01, 0.02) -182: torsion ( -5.124, -1.707, 0.094) ( -5.124, -1.707, 0.094) ( 0.01, 0.00, 0.00) -182: oop ( -3.387, -0.966, 0.184) ( -2.844, -0.804, 0.160) (16.04, 15.71, 0.44) -182: vdw ( 0.760, -1.774, 1.397) ( 0.760, -1.774, 1.397) ( 0.00, 0.00, 0.00) -182: electro ( 0.031, 0.874, 4.384) ( 0.031, 0.874, 4.384) ( 0.00, 0.00, 0.00) -182: 7 ( 13.481, 5.087, -2.487) ( 12.579, 4.741, -2.343) ( 6.69, 6.79, 5.82) -182: bond ( 0.090, 4.496, -20.215) ( 0.091, 4.501, -20.209) ( 0.01, 0.11, 0.03) -182: angle (-15.244, 23.751, 22.270) (-15.243, 23.753, 22.272) ( 0.00, 0.01, 0.01) -182: strbnd ( 1.022, -1.367, -2.985) ( 1.022, -1.367, -2.985) ( 0.02, 0.04, 0.02) -182: torsion ( 13.582, 4.422, -0.322) ( 13.582, 4.422, -0.322) ( 0.00, 0.00, 0.00) -182: oop ( 6.172, 2.314, -1.085) ( 5.268, 1.962, -0.948) (14.64, 15.20, 12.65) -182: vdw ( 1.549, -6.037, -1.007) ( 1.549, -6.037, -1.007) ( 0.00, 0.00, 0.00) -182: electro ( 6.310, -22.492, 0.857) ( 6.310, -22.492, 0.857) ( 0.00, 0.00, 0.00) -182: 8 ( -0.016, -0.012, 0.004) ( -0.130, -0.041, 0.020) ( 0.18, 0.04, 0.01) -182: bond ( -0.074, 3.834, 13.477) ( -0.074, 3.834, 13.485) ( 0.00, 0.02, 0.06) -182: angle ( -0.976, 3.229, -0.924) ( -0.976, 3.229, -0.924) ( 0.00, 0.02, 0.01) -182: strbnd ( 0.552, -0.030, 7.860) ( 0.552, -0.029, 7.860) ( 0.00, 0.00, 0.00) -182: torsion ( 1.551, 0.406, -0.107) ( 1.551, 0.406, -0.107) ( 0.01, 0.00, 0.00) -182: oop ( 0.503, 0.135, -0.036) ( 0.388, 0.104, -0.028) ( 5.76, 0.41, 0.03) -182: vdw ( -0.515, -2.328, -5.755) ( -0.515, -2.328, -5.755) ( 0.00, 0.01, 0.00) -182: electro ( -1.057, -5.257, -14.512) ( -1.057, -5.257, -14.512) ( 0.00, 0.00, 0.00) -182: 9 ( -3.870, -2.135, 0.618) ( -3.613, -1.990, 0.587) ( 6.65, 6.81, 1.92) -182: bond ( -4.936, 9.104, 1.104) ( -4.935, 9.107, 1.104) ( 0.02, 0.03, 0.01) -182: angle ( 2.548, 2.956, -12.993) ( 2.548, 2.956, -12.993) ( 0.00, 0.00, 0.01) -182: strbnd ( -3.655, 7.442, -0.124) ( -3.655, 7.443, -0.124) ( 0.00, 0.00, 0.00) -182: torsion ( -4.666, -2.462, -0.552) ( -4.665, -2.461, -0.552) ( 0.00, 0.00, 0.00) -182: oop ( -1.651, -0.927, 0.264) ( -1.394, -0.784, 0.232) (15.54, 13.24, 0.84) -182: vdw ( 2.138, -3.876, 4.785) ( 2.138, -3.876, 4.785) ( 0.00, 0.00, 0.00) -182: electro ( 6.351, -14.374, 8.135) ( 6.351, -14.374, 8.135) ( 0.00, 0.00, 0.00) -182: 10 ( -5.402, -1.721, 1.667) ( -5.102, -1.621, 1.576) ( 5.57, 5.84, 5.47) -182: bond ( -0.018, -0.075, -0.136) ( -0.018, -0.074, -0.133) ( 0.00, 0.01, 0.05) -182: angle ( 4.844, -9.644, 4.710) ( 4.844, -9.644, 4.711) ( 0.00, 0.01, 0.00) -182: strbnd ( 0.264, -0.055, -0.251) ( 0.264, -0.055, -0.251) ( 0.00, 0.00, 0.00) -182: torsion ( -4.480, -0.424, 0.834) ( -4.479, -0.424, 0.834) ( 0.00, 0.00, 0.00) -182: oop ( -2.303, -0.738, 0.718) ( -2.003, -0.639, 0.623) (13.05, 7.29, 6.82) -182: vdw ( 0.672, -1.547, 1.346) ( 0.672, -1.547, 1.346) ( 0.00, 0.00, 0.00) -182: electro ( -4.382, 10.762, -5.553) ( -4.382, 10.762, -5.553) ( 0.00, 0.00, 0.00) -182: ok 16 # gradients -180/229 Test #182: test_ffmmff94_4 .................. Passed 16.81 sec -test 183 - Start 183: test_ffmmff94_5 - -183: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ffmmff94" "5" -183: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -183: Environment variables: -183: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -183: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -183: Test timeout computed to be: 1500 -181: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -181: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -181: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -181: electro ( -0.575, 0.560, 0.247) ( -0.575, 0.560, 0.247) ( 0.00, 0.00, 0.00) -181: 7 ( 0.327, -3.127, -0.353) ( 0.337, -3.117, -0.367) ( 0.32, 0.34, 0.51) -181: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -181: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -181: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -181: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -181: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -181: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -181: electro ( 1.794, -3.780, -0.070) ( 1.794, -3.780, -0.070) ( 0.00, 0.00, 0.00) -181: 8 ( -0.966, 1.382, 0.070) ( -0.996, 1.356, 0.203) ( 2.96, 1.82, 0.93) -181: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -181: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -181: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -181: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -181: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -181: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -181: electro ( 0.051, -1.139, 0.000) ( 0.051, -1.139, 0.000) ( 0.00, 0.00, 0.00) -181: 9 ( 0.472, -1.055, -0.032) ( 0.477, -1.049, -0.027) ( 0.27, 0.54, 0.02) -181: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -181: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -181: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -181: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -181: electro ( 0.161, -0.154, -0.314) ( 0.161, -0.154, -0.314) ( 0.00, 0.00, 0.00) -181: 10 ( 0.385, -1.062, -0.159) ( 0.412, -1.037, -0.241) ( 1.03, 2.28, 1.31) -181: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -181: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -181: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -181: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -181: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -181: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -181: electro ( -0.320, -0.012, -0.165) ( -0.320, -0.012, -0.165) ( 0.00, 0.00, 0.00) -181: 11 ( 0.541, -0.368, -0.055) ( 0.555, -0.353, -0.089) ( 0.77, 0.55, 0.19) -181: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -181: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -181: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -181: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -181: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -181: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -181: electro ( 0.757, 0.104, 0.581) ( 0.757, 0.104, 0.581) ( 0.00, 0.00, 0.00) -181: 12 ( 0.752, -10.437, 1.848) ( 0.765, -10.435, 1.820) ( 0.95, 0.03, 1.51) -183: # Testing MMFF94 Force Field... -183: ok 1 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -183: 1 ( -2.053, 0.415, -0.337) ( -2.105, 0.368, -0.075) ( 2.53, 1.96, 8.81) -183: bond ( 7.276, 5.385, 2.590) ( 7.281, 5.390, 2.590) ( 0.07, 0.10, 0.02) -183: angle ( 4.901, -5.978, 0.229) ( 4.902, -5.976, 0.230) ( 0.04, 0.03, 0.01) -183: strbnd ( -0.020, -1.711, -0.647) ( -0.020, -1.711, -0.647) ( 0.00, 0.01, 0.00) -183: torsion ( -0.151, -0.425, 0.365) ( -0.151, -0.425, 0.366) ( 0.00, 0.00, 0.03) -183: oop ( 0.345, 0.325, -1.540) ( 0.287, 0.270, -1.280) ( 2.03, 1.76, 16.87) -183: vdw (-14.890, 2.733, -1.371) (-14.889, 2.733, -1.371) ( 0.00, 0.00, 0.00) -183: electro ( 0.486, 0.087, 0.038) ( 0.486, 0.087, 0.038) ( 0.00, 0.00, 0.00) -183: 2 ( 0.088, 0.178, 0.659) ( 0.225, 0.295, 0.137) ( 1.20, 2.08, 34.38) -183: bond ( 8.112, -21.040, -1.715) ( 8.117, -21.034, -1.714) ( 0.06, 0.03, 0.04) -183: angle ( -1.169, 7.194, -15.182) ( -1.167, 7.196, -15.182) ( 0.15, 0.03, 0.00) -183: strbnd ( -2.863, 15.068, 3.232) ( -2.863, 15.068, 3.232) ( 0.01, 0.01, 0.00) -183: torsion ( -0.342, -0.574, 3.648) ( -0.342, -0.574, 3.649) ( 0.00, 0.00, 0.03) -183: oop ( -0.793, -0.680, 3.202) ( -0.663, -0.570, 2.678) (10.36, 7.47, 16.36) -183: vdw ( -2.909, 0.463, 7.531) ( -2.909, 0.463, 7.531) ( 0.00, 0.01, 0.00) -183: electro ( 0.052, -0.254, -0.057) ( 0.052, -0.254, -0.057) ( 0.00, 0.00, 0.00) -183: 3 ( 0.944, 1.074, 0.464) ( 0.859, 1.006, 0.824) ( 8.03, 6.34, 16.68) -183: bond ( -9.190, -3.608, -3.894) ( -9.185, -3.603, -3.893) ( 0.05, 0.14, 0.02) -183: angle ( -1.891, 2.042, 2.324) ( -1.889, 2.043, 2.324) ( 0.09, 0.09, 0.02) -183: strbnd ( 1.681, -6.510, -1.289) ( 1.680, -6.510, -1.289) ( 0.02, 0.00, 0.00) -183: torsion ( 0.497, 0.356, -1.699) ( 0.498, 0.356, -1.698) ( 0.00, 0.00, 0.05) -183: oop ( 0.546, 0.446, -2.107) ( 0.455, 0.371, -1.749) ( 5.00, 3.33, 16.96) -183: vdw ( 9.870, 8.310, 7.295) ( 9.870, 8.311, 7.295) ( 0.00, 0.00, 0.00) -183: electro ( -0.569, 0.038, -0.166) ( -0.569, 0.038, -0.166) ( 0.00, 0.00, 0.00) -183: 4 ( 0.427, -1.622, -0.238) ( 0.436, -1.613, -0.247) ( 0.36, 0.57, 0.21) -183: bond ( -9.024, 1.819, -2.154) ( -9.020, 1.825, -2.154) ( 0.05, 0.29, 0.03) -183: angle ( -3.381, -7.942, -3.027) ( -3.379, -7.940, -3.027) ( 0.06, 0.02, 0.02) -183: strbnd ( 0.700, 12.247, 3.116) ( 0.700, 12.246, 3.116) ( 0.01, 0.00, 0.00) -183: torsion ( 0.035, 0.371, 0.858) ( 0.035, 0.371, 0.859) ( 0.00, 0.00, 0.07) -183: oop ( -0.017, -0.017, 0.081) ( -0.015, -0.014, 0.070) ( 0.00, 0.00, 0.09) -183: vdw ( 11.765, -8.172, 0.917) ( 11.765, -8.172, 0.917) ( 0.00, 0.00, 0.00) -183: electro ( 0.349, 0.071, -0.029) ( 0.349, 0.071, -0.029) ( 0.00, 0.00, 0.00) -183: 5 ( -6.203, 2.397, 1.174) ( -6.193, 2.403, 1.165) ( 0.15, 0.28, 0.83) -183: bond ( 0.599, 18.391, 5.068) ( 0.604, 18.393, 5.069) ( 0.30, 0.01, 0.01) -183: angle ( -2.567, -4.844, -1.977) ( -2.566, -4.842, -1.977) ( 0.01, 0.04, 0.00) -183: strbnd ( 0.126, -3.607, -0.716) ( 0.126, -3.607, -0.716) ( 0.01, 0.00, 0.01) -183: torsion ( -0.412, -0.447, 1.649) ( -0.412, -0.447, 1.650) ( 0.00, 0.00, 0.04) -183: oop ( -0.023, -0.020, 0.080) ( -0.020, -0.017, 0.069) ( 0.01, 0.01, 0.09) -183: vdw ( -3.582, -7.643, -2.794) ( -3.582, -7.643, -2.794) ( 0.00, 0.00, 0.00) -183: electro ( -0.343, 0.567, -0.136) ( -0.343, 0.567, -0.136) ( 0.00, 0.00, 0.00) -183: 6 ( 1.625, -1.131, -0.206) ( 1.645, -1.109, -0.266) ( 1.28, 1.91, 1.23) -183: bond ( 10.729, -1.010, 2.254) ( 10.734, -1.004, 2.255) ( 0.05, 0.56, 0.03) -183: angle ( 1.143, 3.497, 1.367) ( 1.144, 3.499, 1.367) ( 0.15, 0.05, 0.02) -183: strbnd ( -2.517, 7.619, 1.196) ( -2.517, 7.618, 1.196) ( 0.00, 0.01, 0.00) -181: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -181: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -181: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -181: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -181: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -181: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -181: electro ( 0.047, -1.041, 0.262) ( 0.047, -1.041, 0.262) ( 0.00, 0.00, 0.00) -181: 13 ( 2.757, -5.629, 1.087) ( 2.764, -5.622, 1.091) ( 0.25, 0.13, 0.32) -181: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -181: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -181: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -181: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -181: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -181: electro ( 0.396, 0.611, -0.010) ( 0.396, 0.611, -0.010) ( 0.00, 0.00, 0.00) -181: 14 ( -1.335, -2.141, 0.084) ( -1.328, -2.134, 0.089) ( 0.50, 0.31, 0.04) -181: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -181: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -181: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -181: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -181: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -181: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -181: electro ( -0.806, 0.290, -0.101) ( -0.806, 0.290, -0.101) ( 0.00, 0.00, 0.00) -181: 15 ( 3.031, -0.230, 0.341) ( 3.037, -0.223, 0.340) ( 0.22, 0.15, 0.03) -181: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -181: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -181: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -181: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -181: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -181: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -181: electro ( 1.026, -0.090, 0.154) ( 1.026, -0.090, 0.154) ( 0.00, 0.00, 0.00) -181: 16 ( 12.370, 1.930, 0.944) ( 12.375, 1.941, 0.966) ( 0.04, 0.55, 2.13) -181: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -181: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -181: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -181: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -181: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -181: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -181: electro ( -0.154, 1.229, -0.132) ( -0.154, 1.229, -0.132) ( 0.00, 0.00, 0.00) -181: 17 (-13.450, 41.014, -7.667) (-13.439, 41.016, -7.711) ( 0.08, 0.00, 0.58) -181: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -181: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -181: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -181: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -181: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) +181: 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) +181: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) +181: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) +181: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +181: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) +181: electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) +181: 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) +181: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) +181: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) +181: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) +181: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) +181: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) +181: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) +181: electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) +181: 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) +181: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) +181: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) +181: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) +181: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) +181: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) +181: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) +181: electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) +181: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) +181: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) +181: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) +181: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) +181: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) +181: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) +181: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) +181: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) +181: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) +181: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) +181: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) +181: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) +181: electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) +181: 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) +181: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) +181: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) +181: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) +183: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) +183: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) +183: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) +183: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) +183: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) +183: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) +183: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) +183: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) +183: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) +183: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) +183: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) +183: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) +183: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) +183: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) +183: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) +183: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) +183: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) +183: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) +183: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) +183: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) +183: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) +183: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) 179: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) 179: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) 179: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) @@ -55498,6 +57966,96 @@ 179: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) 179: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) 179: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) +183: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) +183: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) +183: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) +183: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) +183: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) +183: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) +183: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) +183: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) +183: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) +183: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) +183: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) +183: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) +183: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) +183: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) +183: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) +183: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) +183: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) +183: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) +183: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) +183: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) +181: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) +181: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) +181: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) +181: electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) +181: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) +181: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) +181: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) +181: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) +181: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) +181: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) +181: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) +181: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) +181: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) +181: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +181: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) +181: electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) +181: 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) +181: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) +181: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) +181: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) +181: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) +181: electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) +181: 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) +181: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) +181: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) +181: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) +181: electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) +181: 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) +181: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) +181: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) +181: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) +181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) +181: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) +181: electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) +181: 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) 179: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) 179: electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) 179: 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) @@ -55542,12 +58100,101 @@ 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) 179: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) +181: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) +181: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) +181: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) +181: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) +181: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +181: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) +181: electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) +181: 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) +181: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) +181: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) +181: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) +181: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) +181: electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) +181: 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) +181: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) +181: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) +181: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) +181: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) +181: electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) +181: 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) +181: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) +181: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) +181: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) +181: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) +181: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) +181: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) +181: electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) +181: 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) +181: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) +181: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) +181: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) +181: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) +181: electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) +181: 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) +181: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) +181: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) +181: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) +181: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) +181: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) +183: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) +183: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) +183: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) +183: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) +183: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) +183: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) +183: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) +183: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) +183: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) +183: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) +183: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) +183: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) +183: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) +183: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) +183: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) +183: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) +183: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) +183: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) +183: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) +183: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) +183: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) +183: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) +183: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) +183: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) 179: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) 179: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) 179: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) 179: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) @@ -55555,7 +58202,7 @@ 179: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) 179: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) 179: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) @@ -55589,57 +58236,101 @@ 179: 179: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 179: ---------------------------------------------------------------------------------------- -183: torsion ( 0.159, 0.163, -0.520) ( 0.159, 0.163, -0.519) ( 0.00, 0.00, 0.05) -183: oop ( -0.086, -0.090, 0.386) ( -0.072, -0.076, 0.324) ( 0.12, 0.13, 2.38) -183: vdw ( -7.659, -11.450, -4.951) ( -7.659, -11.450, -4.951) ( 0.00, 0.00, 0.00) -183: electro ( -0.144, 0.140, 0.062) ( -0.144, 0.140, 0.062) ( 0.00, 0.00, 0.00) -183: 7 ( -1.018, -0.292, -0.300) ( -1.008, -0.282, -0.315) ( 0.96, 0.31, 0.44) -183: bond ( -9.535, 2.023, 0.064) ( -9.531, 2.028, 0.068) ( 0.04, 0.21, 0.02) -183: angle ( 7.090, 1.853, 9.392) ( 7.092, 1.855, 9.394) ( 0.03, 0.11, 0.02) -183: strbnd ( 2.802, 2.634, -5.055) ( 2.801, 2.634, -5.056) ( 0.04, 0.01, 0.03) -183: torsion ( -1.902, -1.148, -3.686) ( -1.902, -1.148, -3.686) ( 0.00, 0.00, 0.00) -183: oop ( -0.031, -0.029, 0.121) ( -0.026, -0.025, 0.103) ( 0.02, 0.01, 0.23) -183: vdw ( 0.111, -4.681, -1.119) ( 0.111, -4.681, -1.119) ( 0.00, 0.00, 0.00) -183: electro ( 0.448, -0.945, -0.018) ( 0.448, -0.945, -0.018) ( 0.00, 0.00, 0.00) -183: 8 ( -1.004, 2.236, 0.069) ( -1.034, 2.210, 0.203) ( 3.05, 1.13, 0.92) -183: bond ( 1.366, 7.925, -6.059) ( 1.366, 7.930, -6.057) ( 0.03, 0.06, 0.04) -183: angle ( -4.971, 2.924, 18.703) ( -4.970, 2.924, 18.704) ( 0.02, 0.01, 0.00) -183: strbnd ( 6.002, -13.364, -10.233) ( 6.002, -13.364, -10.234) ( 0.00, 0.00, 0.00) -183: torsion ( -1.754, -0.117, -1.236) ( -1.754, -0.117, -1.236) ( 0.00, 0.00, 0.01) -183: oop ( 0.204, 0.195, -0.836) ( 0.172, 0.164, -0.706) ( 0.66, 0.59, 10.89) -183: vdw ( -1.863, 4.959, -0.269) ( -1.863, 4.959, -0.269) ( 0.01, 0.00, 0.00) -183: electro ( 0.013, -0.285, 0.000) ( 0.013, -0.285, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( 0.351, -0.939, 0.203) ( 0.357, -0.933, 0.209) ( 0.20, 0.53, 0.11) -183: bond ( -1.279, -5.277, 4.593) ( -1.274, -5.273, 4.598) ( 0.36, 0.08, 0.10) -183: angle ( 2.902, 2.092, -7.874) ( 2.904, 2.094, -7.872) ( 0.05, 0.09, 0.03) -183: strbnd ( -1.490, -4.290, 5.538) ( -1.491, -4.290, 5.537) ( 0.03, 0.02, 0.02) -183: torsion ( 1.310, 0.148, 0.500) ( 1.310, 0.148, 0.500) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.133, 6.426, -2.475) ( -1.133, 6.427, -2.475) ( 0.00, 0.00, 0.00) -183: electro ( 0.040, -0.039, -0.079) ( 0.040, -0.039, -0.079) ( 0.00, 0.00, 0.00) -183: 10 ( 0.625, -1.053, -0.035) ( 0.652, -1.028, -0.117) ( 1.68, 2.30, 0.29) -183: bond ( -8.551, -5.303, -3.605) ( -8.546, -5.298, -3.601) ( 0.05, 0.08, 0.13) -183: angle ( 8.575, 4.295, 4.735) ( 8.577, 4.297, 4.737) ( 0.02, 0.04, 0.03) -183: strbnd ( -3.559, -3.043, -2.147) ( -3.560, -3.043, -2.147) ( 0.03, 0.02, 0.02) -183: torsion ( 0.442, 0.421, -1.896) ( 0.442, 0.421, -1.895) ( 0.00, 0.00, 0.01) -183: oop ( -0.113, -0.097, 0.463) ( -0.092, -0.078, 0.375) ( 0.24, 0.18, 4.06) -183: vdw ( 3.911, 2.676, 2.455) ( 3.911, 2.676, 2.455) ( 0.00, 0.00, 0.00) -183: electro ( -0.080, -0.003, -0.041) ( -0.080, -0.003, -0.041) ( 0.00, 0.00, 0.00) -183: 11 ( -0.026, -0.445, -0.490) ( -0.012, -0.431, -0.525) ( 0.04, 0.66, 1.67) -183: bond ( 5.504, -2.491, 1.129) ( 5.508, -2.486, 1.133) ( 0.08, 0.18, 0.40) -183: angle ( -6.722, 2.765, 0.097) ( -6.721, 2.767, 0.099) ( 0.03, 0.07, 0.01) -183: strbnd ( 4.737, -1.045, 0.544) ( 4.736, -1.046, 0.544) ( 0.02, 0.05, 0.02) -183: torsion ( 0.823, 1.626, -1.528) ( 0.823, 1.626, -1.527) ( 0.00, 0.00, 0.01) -183: oop ( -0.047, -0.047, 0.210) ( -0.038, -0.038, 0.170) ( 0.04, 0.04, 0.84) -183: vdw ( -4.511, -1.279, -1.089) ( -4.511, -1.278, -1.089) ( 0.00, 0.00, 0.00) -183: electro ( 0.189, 0.026, 0.145) ( 0.189, 0.026, 0.145) ( 0.00, 0.00, 0.00) -183: 12 ( 0.717, -9.657, 1.652) ( 0.730, -9.654, 1.624) ( 0.90, 0.03, 1.69) +181: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) +181: electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) +181: 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) +181: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) +181: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) +181: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) +181: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) +181: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) +181: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) +181: electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) +181: 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) +181: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) +181: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) +181: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) +181: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) +181: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +181: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) +181: electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) +181: 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) +181: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) +181: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) +181: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) +181: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) +181: electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) +181: 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) +181: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) +181: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) +181: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) +181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +181: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) +181: electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) +181: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) +181: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) +181: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) +181: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) +181: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) +181: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) +183: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) +183: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) +183: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) +183: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) +183: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) +183: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) +183: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) +183: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) +183: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +183: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) +183: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) +183: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) +183: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) +183: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) +183: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) +183: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) +183: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) +183: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) +183: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) +183: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) +183: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) +183: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) +183: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) +183: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) +183: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) +183: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) +183: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) +183: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) 179: 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) 179: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) 179: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) 179: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) 179: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) -179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) 179: electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) 179: 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) @@ -55655,7 +58346,7 @@ 179: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) 179: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) 179: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) 179: electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) 179: 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) @@ -55671,104 +58362,108 @@ 179: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) 179: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) 179: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) 179: electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) 179: 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) 179: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) 179: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) 179: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) -181: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) -181: electro ( -0.402, -1.143, -0.094) ( -0.402, -1.143, -0.094) ( 0.00, 0.00, 0.00) -181: 18 ( 44.261, -1.248, 2.232) ( 44.256, -1.222, 2.354) ( 0.01, 2.10, 5.48) -181: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) -181: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) -181: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) -181: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) -181: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) -181: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) -181: electro ( -0.312, 0.403, -0.093) ( -0.312, 0.403, -0.093) ( 0.00, 0.00, 0.00) -181: 19 ( 68.488, 18.064, -0.270) ( 68.513, 18.028, -0.566) ( 0.04, 0.20, 8.00) -181: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) -181: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) -181: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) -181: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) -181: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) -181: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) -181: electro ( -0.746, -0.175, 0.203) ( -0.746, -0.175, 0.203) ( 0.00, 0.00, 0.00) -181: 20 (-65.552, 0.344, -2.838) (-65.559, 0.376, -2.670) ( 0.01, 1.10, 5.94) -181: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) -181: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) -181: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) -181: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) -181: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) -181: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) -181: electro ( 1.485, -0.911, 1.301) ( 1.485, -0.911, 1.301) ( 0.00, 0.00, 0.00) -181: 21 (-46.009, -33.491, 1.964) (-46.011, -33.467, 2.085) ( 0.00, 0.07, 6.12) -181: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) -181: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) -181: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) -181: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) -181: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) -181: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) -181: electro ( -5.357, -0.507, 0.512) ( -5.357, -0.507, 0.512) ( 0.00, 0.00, 0.00) -181: 22 ( -3.034, 3.423, -0.273) ( -3.032, 3.427, -0.272) ( 0.09, 0.12, 0.01) -181: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) -181: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) -181: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) -181: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) -181: electro ( 9.975, -0.305, -0.094) ( 9.975, -0.305, -0.094) ( 0.00, 0.00, 0.00) -181: 23 ( 1.091, -0.357, -0.060) ( 1.092, -0.357, -0.050) ( 0.01, 0.00, 0.06) -181: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) -181: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) -181: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) -181: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) -181: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) -181: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) -181: electro ( -0.799, -0.659, -0.215) ( -0.799, -0.659, -0.215) ( 0.00, 0.00, 0.00) -181: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) -181: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) -181: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) -181: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) -181: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) +181: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) +181: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) +181: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) +181: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) -181: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) -181: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) -181: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) -181: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) +181: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) +181: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) +181: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) +181: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) +181: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) +181: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) -181: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) -181: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) -181: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) -181: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) +181: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) +181: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) +181: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) +181: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) +181: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) +181: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) -181: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) -181: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) -181: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) -181: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) +181: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) +181: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) +181: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) +181: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) +181: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) +181: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) -181: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) -181: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) -181: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) -181: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) +181: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) +181: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) +181: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) +181: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) +181: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) +181: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 34 # gradients +181: ok 35 # energy +181: ---------------------------------------------------------------------------------------- +181: +181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr +181: +181: +181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +181: ---------------------------------------------------------------------------------------- +183: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) +183: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) +183: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) +183: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) +183: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) +183: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) +183: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) +183: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) +183: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) +183: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) +183: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) +183: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) +183: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) +183: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) +183: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) +183: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) +183: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) +183: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) +183: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) +183: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) +183: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) +183: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) +183: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) +183: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) +183: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) +183: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) +183: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) +17: /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr 179: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) 179: electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) 179: 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) @@ -55776,7 +58471,7 @@ 179: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) 179: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) 179: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) 179: electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) 179: 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) @@ -55792,7 +58487,7 @@ 179: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) 179: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) 179: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) 179: electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) 179: 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) @@ -55800,7 +58495,7 @@ 179: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) 179: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) 179: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) 179: electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) 179: 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) @@ -55812,96 +58507,140 @@ 179: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) 179: electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) 179: 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) -183: bond ( -2.163, -10.908, 1.525) ( -2.156, -10.902, 1.525) ( 0.33, 0.05, 0.02) -183: angle ( 7.340, -14.819, 2.943) ( 7.342, -14.817, 2.943) ( 0.03, 0.02, 0.00) -183: strbnd ( 1.090, 1.959, -0.206) ( 1.090, 1.958, -0.206) ( 0.04, 0.07, 0.00) -183: torsion ( 0.003, -0.004, -0.043) ( 0.003, -0.003, -0.041) ( 0.00, 0.00, 0.01) -183: oop ( -0.016, 0.021, 0.139) ( -0.012, 0.017, 0.109) ( 0.01, 0.01, 0.42) -183: vdw ( -5.550, 14.354, -2.772) ( -5.550, 14.354, -2.772) ( 0.00, 0.00, 0.00) -183: electro ( 0.012, -0.260, 0.065) ( 0.012, -0.260, 0.065) ( 0.00, 0.00, 0.00) -183: 13 ( 2.460, -6.087, 1.095) ( 2.467, -6.080, 1.098) ( 0.27, 0.12, 0.31) -183: bond ( -5.590, -19.311, 2.388) ( -5.585, -19.306, 2.388) ( 0.10, 0.03, 0.01) -183: angle ( -2.512, 1.805, -0.566) ( -2.510, 1.807, -0.566) ( 0.06, 0.10, 0.00) -183: strbnd ( 3.165, 3.520, -0.196) ( 3.165, 3.520, -0.196) ( 0.01, 0.01, 0.00) -183: torsion ( 0.011, -0.018, -0.109) ( 0.011, -0.018, -0.108) ( 0.00, 0.00, 0.02) -183: oop ( -0.000, -0.000, -0.000) ( -0.000, 0.000, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 7.287, 7.764, -0.420) ( 7.287, 7.764, -0.420) ( 0.00, 0.00, 0.00) -183: electro ( 0.099, 0.153, -0.002) ( 0.099, 0.153, -0.002) ( 0.00, 0.00, 0.00) -183: 14 ( -0.730, -2.358, 0.160) ( -0.723, -2.352, 0.165) ( 0.49, 0.28, 0.07) -183: bond (-18.782, -2.708, -1.626) (-18.776, -2.703, -1.625) ( 0.03, 0.18, 0.02) -183: angle ( 1.613, 0.543, 0.108) ( 1.615, 0.545, 0.108) ( 0.10, 0.08, 0.00) -183: strbnd ( 0.794, 1.342, -0.132) ( 0.794, 1.342, -0.132) ( 0.01, 0.02, 0.00) -183: torsion ( 0.006, -0.009, -0.062) ( 0.006, -0.009, -0.061) ( 0.00, 0.00, 0.01) -183: oop ( 0.002, -0.002, -0.016) ( 0.001, -0.002, -0.013) ( 0.00, 0.00, 0.00) -183: vdw ( 15.838, -1.596, 1.914) ( 15.838, -1.596, 1.914) ( 0.00, 0.00, 0.00) -183: electro ( -0.202, 0.073, -0.025) ( -0.202, 0.073, -0.025) ( 0.00, 0.00, 0.00) -183: 15 ( 2.261, -0.162, 0.226) ( 2.268, -0.156, 0.225) ( 0.30, 0.10, 0.02) -183: bond ( -3.294, 18.549, -3.151) ( -3.288, 18.554, -3.151) ( 0.15, 0.03, 0.01) -183: angle ( 0.378, -2.944, 0.489) ( 0.379, -2.943, 0.489) ( 0.06, 0.05, 0.00) -183: strbnd ( -1.098, -1.073, 0.051) ( -1.098, -1.073, 0.051) ( 0.02, 0.02, 0.00) -183: torsion ( 0.011, -0.016, -0.110) ( 0.011, -0.016, -0.109) ( 0.00, 0.00, 0.01) -183: oop ( -0.002, 0.002, 0.015) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -183: vdw ( 6.009, -14.658, 2.893) ( 6.009, -14.658, 2.893) ( 0.00, 0.00, 0.00) -183: electro ( 0.256, -0.023, 0.038) ( 0.256, -0.023, 0.038) ( 0.00, 0.00, 0.00) -183: 16 ( 12.486, 1.008, 1.043) ( 12.490, 1.019, 1.066) ( 0.04, 1.05, 2.16) -183: bond ( 19.213, 6.717, 1.018) ( 19.218, 6.723, 1.018) ( 0.03, 0.09, 0.03) -183: angle ( 2.973, 5.082, -0.490) ( 2.974, 5.083, -0.490) ( 0.05, 0.03, 0.00) -183: strbnd ( -3.945, -1.731, -0.147) ( -3.945, -1.731, -0.147) ( 0.01, 0.02, 0.00) -183: torsion ( 0.003, -0.013, -0.075) ( 0.003, -0.013, -0.074) ( 0.00, 0.00, 0.01) -183: oop ( 0.006, -0.010, -0.064) ( 0.004, -0.007, -0.043) ( 0.00, 0.00, 0.13) -183: vdw ( -5.726, -9.344, 0.835) ( -5.726, -9.344, 0.835) ( 0.00, 0.00, 0.00) -183: electro ( -0.038, 0.307, -0.033) ( -0.038, 0.307, -0.033) ( 0.00, 0.00, 0.00) -183: 17 (-13.149, 41.872, -7.596) (-13.137, 41.873, -7.641) ( 0.08, 0.00, 0.59) -183: bond ( 7.284, 9.618, -0.698) ( 7.289, 9.625, -0.697) ( 0.07, 0.07, 0.02) -183: angle ( -5.871, 33.585, -5.632) ( -5.869, 33.587, -5.631) ( 0.04, 0.01, 0.00) -183: strbnd ( 1.328, -2.439, 0.465) ( 1.328, -2.439, 0.465) ( 0.05, 0.01, 0.00) -183: torsion ( 0.017, -0.014, -0.098) ( 0.017, -0.014, -0.097) ( 0.00, 0.00, 0.02) -183: oop ( -0.021, 0.034, 0.221) ( -0.016, 0.026, 0.174) ( 0.01, 0.02, 1.03) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) -181: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) -181: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) -181: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) -181: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) -181: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) -181: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) -181: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) -181: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) +181: 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) +181: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) +181: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) +181: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) +181: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) +181: electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) +181: 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) +181: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) +181: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) +181: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) +181: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) +181: electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) +181: 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) +181: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) +181: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) +181: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) +181: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) -181: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) -181: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) -181: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) -181: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +181: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) +181: electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) +181: 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) +181: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) +181: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) +181: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) +181: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -181: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -181: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -181: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -181: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +181: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) +181: electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) +181: 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) +181: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) +181: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) +181: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) +181: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) +181: electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) +181: 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) +181: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) +181: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) +181: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) +183: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) +183: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) +183: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) +183: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) +183: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) +183: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) +183: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) +183: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) +183: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) +183: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) +183: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) +183: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) +183: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) +183: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) +183: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) +183: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) +183: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) +183: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) +183: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) +183: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) +183: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) +183: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) +183: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) +183: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) +183: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) +183: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) +183: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) +183: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) +183: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) +183: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) +181: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -181: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -181: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -181: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) -181: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +181: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) +181: electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) +181: 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) +181: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) +181: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) +181: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) +181: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) -181: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) -181: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) -181: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) +181: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) +181: electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) +181: 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) +181: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) +181: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) +181: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) +181: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) +181: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) +181: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) +181: electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) +181: 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) +181: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) +181: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) +181: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) +181: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) +181: electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) +181: 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) +181: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) +181: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) +181: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) +181: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) +181: electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) +181: 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) +181: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) +181: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) +181: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) +181: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) +181: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) +181: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) +181: electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) +181: 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) 179: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) 179: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) 179: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) @@ -55947,6 +58686,93 @@ 179: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) 179: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) 179: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) +183: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) +183: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) +183: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) +183: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) +183: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) +183: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) +183: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) +183: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) +183: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) +183: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) +183: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) +183: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) +183: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) +183: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) +183: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) +183: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) +183: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) +183: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) +183: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) +183: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) +183: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) +183: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: ok 18 # gradients +183: ok 19 # energy +183: ---------------------------------------------------------------------------------------- +183: +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr +183: +183: +183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +183: ---------------------------------------------------------------------------------------- +181: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) +181: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) +181: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) +181: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) +181: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) +181: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) +181: electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) +181: 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) +181: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) +181: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) +181: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) +181: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) +181: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) +181: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) +181: electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) +181: 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) +181: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) +181: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) +181: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) +181: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) +181: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) +181: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) +181: electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) +181: 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) +181: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) +181: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) +181: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) +181: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) +181: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) +181: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) +181: electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) +181: 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) +181: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) +181: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) +181: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) +181: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) +181: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) +181: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) +181: electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) +181: 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) +181: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) +181: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) +181: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) +181: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) +181: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) 179: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) 179: electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) 179: 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) @@ -55962,7 +58788,7 @@ 179: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) 179: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) 179: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 20 ( -7.022, 36.733, -5.283) ( -6.843, 36.719, -5.733) ( 2.56, 0.04, 8.53) @@ -55991,6 +58817,94 @@ 179: electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) 179: 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) 179: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) +183: 1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28) +183: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) +183: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) +183: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) +183: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) +183: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) +183: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) +183: electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00) +183: 2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36) +183: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) +183: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) +183: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) +183: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) +183: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) +183: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) +183: electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00) +183: 3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32) +183: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) +183: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) +183: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) +183: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) +183: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) +183: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) +183: electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00) +183: 4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90) +183: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) +183: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) +183: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) +183: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) +183: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) +183: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) +183: electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00) +183: 5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53) +183: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) +183: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) +183: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) +183: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) +183: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) +183: electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00) +183: 6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35) +183: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) +183: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) +183: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) +181: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) +181: electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) +181: 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) +181: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) +181: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) +181: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) +181: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) +181: electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) +181: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) +181: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) +181: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) +181: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) +181: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 20 ( -6.870, 36.702, -5.681) ( -6.722, 36.693, -6.048) ( 2.15, 0.02, 6.46) +181: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) +181: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) +181: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) +181: torsion ( -0.784, 0.421, 0.854) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) +181: oop ( -0.853, 0.117, 2.254) ( -0.713, 0.098, 1.885) (11.97, 0.23, 16.38) +181: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) +181: electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) +181: 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) +181: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) +181: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) +181: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) +181: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) +181: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) +181: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) +181: electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) +181: 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) +181: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) +181: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) +181: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) +181: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) +181: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) +181: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) +181: electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) +181: 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) +181: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) 179: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) 179: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) 179: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) @@ -56036,103 +58950,96 @@ 179: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) 179: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) 179: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) -181: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 35 ( 1.750, -1.226, 0.260) ( 1.752, -1.223, 0.261) ( 0.10, 0.24, 0.04) -181: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -181: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -181: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -181: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -181: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -181: electro ( 0.674, 0.126, 0.022) ( 0.674, 0.126, 0.022) ( 0.00, 0.00, 0.00) -181: 36 ( -1.808, 0.308, -0.348) ( -1.805, 0.309, -0.348) ( 0.20, 0.02, 0.00) -181: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -181: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -181: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -181: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -181: electro ( 0.777, -0.150, 0.089) ( 0.777, -0.150, 0.089) ( 0.00, 0.00, 0.00) -181: 37 ( -1.444, 1.619, -0.423) ( -1.443, 1.622, -0.422) ( 0.07, 0.20, 0.08) -181: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -181: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -181: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -181: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -181: electro ( -0.014, -0.594, 0.068) ( -0.014, -0.594, 0.068) ( 0.00, 0.00, 0.00) -181: 38 ( 0.288, 1.218, -0.020) ( 0.290, 1.221, -0.017) ( 0.05, 0.25, 0.01) -181: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -181: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -181: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -181: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -181: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -181: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -181: electro ( -1.298, 1.817, -0.456) ( -1.298, 1.817, -0.456) ( 0.00, 0.00, 0.00) -181: 39 ( 4.199, -12.580, 1.746) ( 4.207, -12.584, 1.687) ( 0.18, 0.03, 3.36) -181: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -181: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -181: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -181: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -181: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -181: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -181: electro ( -6.258, 3.484, -0.293) ( -6.258, 3.484, -0.293) ( 0.00, 0.00, 0.00) -181: ok 28 # gradients -181: ok 29 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/ibuprofen.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -183: vdw (-15.787, 1.374, -1.831) (-15.786, 1.374, -1.831) ( 0.00, 0.00, 0.00) -183: electro ( -0.100, -0.286, -0.023) ( -0.100, -0.286, -0.023) ( 0.00, 0.00, 0.00) -183: 18 ( 44.495, -1.551, 2.301) ( 44.490, -1.525, 2.423) ( 0.01, 1.69, 5.31) -183: bond ( 18.720, 10.029, 0.469) ( 18.726, 10.037, 0.469) ( 0.03, 0.07, 0.01) -183: angle ( 2.437, -10.834, 1.649) ( 2.439, -10.831, 1.649) ( 0.09, 0.02, 0.01) -183: strbnd ( 18.165, 8.848, 0.274) ( 18.163, 8.848, 0.274) ( 0.01, 0.00, 0.00) -183: torsion ( -0.089, 0.096, 0.587) ( -0.089, 0.096, 0.588) ( 0.00, 0.00, 0.06) -183: oop ( 0.077, -0.115, -0.815) ( 0.065, -0.099, -0.694) ( 0.10, 0.19, 9.85) -183: vdw ( 5.264, -9.676, 0.160) ( 5.264, -9.676, 0.160) ( 0.00, 0.00, 0.00) -183: electro ( -0.078, 0.101, -0.023) ( -0.078, 0.101, -0.023) ( 0.00, 0.00, 0.00) -183: 19 ( 69.047, 18.195, -0.422) ( 69.073, 18.159, -0.719) ( 0.04, 0.20, 12.52) -183: bond (-11.492, -18.306, 1.768) (-11.486, -18.298, 1.768) ( 0.05, 0.04, 0.01) -183: angle (101.652, 48.540, 2.493) (101.655, 48.542, 2.493) ( 0.00, 0.00, 0.00) -183: strbnd (-24.853, -12.078, -0.240) (-24.854, -12.079, -0.240) ( 0.00, 0.01, 0.00) -183: torsion ( 0.472, -0.098, -2.127) ( 0.472, -0.098, -2.127) ( 0.00, 0.00, 0.03) -183: oop ( -0.075, 0.149, 1.013) ( -0.056, 0.104, 0.715) ( 0.14, 0.66, 29.40) -183: vdw ( 3.529, 0.033, -3.379) ( 3.529, 0.033, -3.379) ( 0.00, 0.00, 0.00) -183: electro ( -0.186, -0.044, 0.051) ( -0.186, -0.044, 0.051) ( 0.00, 0.00, 0.00) -183: 20 (-66.666, 1.027, -3.814) (-66.673, 1.059, -3.645) ( 0.01, 3.11, 4.42) -183: bond ( 7.165, 11.748, -1.102) ( 7.168, 11.754, -1.101) ( 0.04, 0.05, 0.02) -183: angle (-70.683, -26.242, -1.391) (-70.681, -26.241, -1.391) ( 0.00, 0.00, 0.02) -183: strbnd ( -3.515, 15.582, -2.659) ( -3.515, 15.582, -2.659) ( 0.01, 0.00, 0.00) -183: torsion ( -0.115, 0.289, 1.930) ( -0.115, 0.289, 1.931) ( 0.00, 0.00, 0.03) -183: oop ( 0.033, -0.067, -0.441) ( 0.022, -0.041, -0.274) ( 0.04, 0.17, 7.41) -183: vdw ( 0.077, -0.056, -0.476) ( 0.077, -0.056, -0.476) ( 0.00, 0.00, 0.00) -183: electro ( 0.371, -0.228, 0.325) ( 0.371, -0.228, 0.325) ( 0.00, 0.00, 0.00) -183: 21 (-41.992, -33.111, 1.581) (-41.994, -33.087, 1.701) ( 0.00, 0.07, 7.60) -183: bond ( 4.977, 6.420, 0.115) ( 4.980, 6.425, 0.117) ( 0.08, 0.09, 0.02) -183: angle (-47.413, -32.158, -7.694) (-47.411, -32.158, -7.693) ( 0.00, 0.00, 0.01) -183: strbnd ( 2.563, -7.549, 6.232) ( 2.563, -7.550, 6.232) ( 0.02, 0.00, 0.01) -183: torsion ( 2.245, 1.464, 5.606) ( 2.245, 1.464, 5.606) ( 0.00, 0.00, 0.00) -183: oop ( 0.019, -0.040, -0.279) ( 0.012, -0.023, -0.161) ( 0.01, 0.07, 3.29) -183: vdw ( -3.043, -1.120, -2.528) ( -3.043, -1.120, -2.528) ( 0.01, 0.00, 0.00) -183: electro ( -1.339, -0.127, 0.128) ( -1.339, -0.127, 0.128) ( 0.00, 0.00, 0.00) -183: 22 (-10.516, 3.652, -0.202) (-10.513, 3.656, -0.202) ( 0.02, 0.11, 0.01) -183: bond ( -4.627, -5.920, -1.055) ( -4.624, -5.916, -1.055) ( 0.05, 0.06, 0.01) -183: angle ( -1.279, 0.117, 4.947) ( -1.278, 0.117, 4.948) ( 0.03, 0.00, 0.01) -183: strbnd ( -1.175, -1.676, -0.163) ( -1.175, -1.676, -0.163) ( 0.00, 0.01, 0.00) -183: torsion ( -0.017, 0.448, -2.440) ( -0.017, 0.448, -2.440) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.912, 10.758, -1.469) ( -5.912, 10.758, -1.469) ( 0.00, 0.00, 0.00) -183: electro ( 2.494, -0.076, -0.023) ( 2.494, -0.076, -0.023) ( 0.00, 0.00, 0.00) -183: 23 ( 1.691, 0.137, 0.101) ( 1.691, 0.137, 0.111) ( 0.01, 0.00, 0.10) -183: bond ( 1.966, 1.803, 0.870) ( 1.968, 1.804, 0.870) ( 0.09, 0.09, 0.03) +183: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) +183: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) +183: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) +183: electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00) +183: 7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85) +183: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) +183: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) +183: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) +183: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) +183: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) +183: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) +183: electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00) +183: 8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09) +183: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) +183: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) +183: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) +183: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) +183: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) +183: electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00) +183: 9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90) +183: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) +183: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) +183: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) +183: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) +183: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) +183: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) +183: electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00) +183: 10 (-10.933, -27.650, -0.039) (-10.928, -27.644, -0.102) ( 0.04, 0.02, 0.25) +183: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) +183: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) +183: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) +183: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) +183: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) +183: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) +183: electro ( -0.259, 1.410, 0.007) ( -0.259, 1.410, 0.007) ( 0.00, 0.00, 0.00) +183: 11 ( 35.883, 8.664, -0.338) ( 35.889, 8.671, -0.245) ( 0.02, 0.08, 3.13) +183: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) +183: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) +183: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) +183: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) +183: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) +183: electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00) +183: 12 ( 17.293, 2.712, 1.183) ( 17.298, 2.719, 1.174) ( 0.03, 0.24, 0.78) +181: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) +181: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) +181: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) +181: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) +181: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) +181: electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) +181: 24 (-10.644, 46.320, -7.304) (-10.601, 46.321, -7.383) ( 0.41, 0.00, 1.07) +181: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) +181: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) +181: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) +181: torsion ( -0.033, -0.002, 0.110) ( -0.033, -0.002, 0.110) ( 0.00, 0.00, 0.01) +181: oop ( -0.164, 0.025, 0.425) ( -0.132, 0.020, 0.344) ( 0.53, 0.01, 3.44) +181: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) +181: electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) +181: 25 ( 2.890, -52.759, 7.938) ( 2.866, -52.746, 8.021) ( 0.81, 0.03, 1.05) +181: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) +181: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) +181: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) +181: torsion ( 0.692, -0.055, -1.836) ( 0.692, -0.055, -1.835) ( 0.01, 0.00, 0.06) +181: oop ( 0.204, -0.021, -0.530) ( 0.173, -0.017, -0.449) ( 0.63, 0.01, 4.31) +181: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) +181: electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) +181: 26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) +181: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) +181: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) +181: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) +181: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) +181: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) +181: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) +181: electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) +181: 27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) +181: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) +181: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) +181: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) +181: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) +181: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) +181: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) +181: electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) +181: 28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) +181: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) +181: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) +181: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) +181: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) +181: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) +181: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) 179: electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) 179: 29 ( 12.404, 3.421, 4.782) ( 12.393, 3.426, 4.831) ( 0.09, 0.14, 1.01) 179: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) @@ -56163,7 +59070,7 @@ 179: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) 179: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) 179: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) @@ -56178,52 +59085,53 @@ 179: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) 179: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) 179: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) -181: 1 (-37.071, -81.376, -8.715) (-37.065, -81.370, -8.711) ( 0.01, 0.01, 0.06) -181: bond ( -6.927, -6.224, 0.204) ( -6.923, -6.219, 0.208) ( 0.06, 0.08, 0.07) -181: angle (-43.402, -92.594, -5.039) (-43.401, -92.592, -5.037) ( 0.00, 0.00, 0.03) -181: strbnd ( 17.017, 19.808, -1.013) ( 17.017, 19.807, -1.014) ( 0.00, 0.00, 0.03) -181: torsion ( -0.140, 0.089, -0.286) ( -0.140, 0.089, -0.286) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.619, -2.454, -2.581) ( -3.619, -2.454, -2.581) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 2 (-39.440, 2.545, 50.699) (-39.434, 2.550, 50.705) ( 0.01, 0.18, 0.01) -181: bond ( 2.221, 0.743, -4.295) ( 2.225, 0.746, -4.291) ( 0.19, 0.23, 0.10) -181: angle (-30.186, 6.101, 43.460) (-30.184, 6.103, 43.462) ( 0.01, 0.03, 0.00) -181: strbnd ( -8.549, -6.318, 14.014) ( -8.550, -6.318, 14.014) ( 0.01, 0.01, 0.00) -181: torsion ( -0.634, -0.131, -0.999) ( -0.634, -0.131, -0.999) ( 0.00, 0.00, 0.01) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.292, 2.150, -1.482) ( -2.292, 2.150, -1.482) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 3 ( -1.587, 40.280, -47.662) ( -1.722, 39.405, -48.005) ( 8.54, 2.17, 0.72) -181: bond ( -0.509, 0.513, -6.367) ( -0.504, 0.517, -6.364) ( 0.25, 0.20, 0.05) -181: angle ( 13.510, 14.854, -42.989) ( 13.512, 14.856, -42.987) ( 0.01, 0.01, 0.00) -181: strbnd (-14.490, 2.857, -6.469) (-14.491, 2.857, -6.469) ( 0.01, 0.01, 0.01) -181: torsion ( 0.820, 13.476, 6.086) ( 0.820, 13.476, 6.086) ( 0.00, 0.00, 0.00) -181: oop ( -0.965, 7.596, 5.726) ( -1.106, 6.716, 5.379) (13.62, 11.59, 6.06) -181: vdw ( 0.470, 0.645, -3.276) ( 0.471, 0.645, -3.276) ( 0.00, 0.00, 0.00) -181: electro ( -0.424, 0.339, -0.373) ( -0.424, 0.339, -0.373) ( 0.00, 0.00, 0.00) -181: 4 ( -3.751, 47.995, 62.741) ( -3.746, 48.001, 62.747) ( 0.14, 0.01, 0.01) -181: bond ( -1.086, 2.486, 9.511) ( -1.082, 2.490, 9.516) ( 0.33, 0.17, 0.05) -181: angle ( -4.863, 51.765, 70.840) ( -4.861, 51.767, 70.842) ( 0.04, 0.00, 0.00) -181: strbnd ( 4.026, -10.734, -19.678) ( 4.025, -10.735, -19.679) ( 0.01, 0.01, 0.00) -181: torsion ( 0.144, 0.700, -0.367) ( 0.144, 0.700, -0.367) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.972, 3.779, 2.435) ( -1.972, 3.779, 2.435) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 (-38.271, -131.602, -55.190) (-37.474, -129.364, -53.224) ( 2.08, 1.70, 3.56) -181: bond ( 8.677, -20.361, -12.122) ( 8.681, -20.358, -12.120) ( 0.05, 0.02, 0.02) -181: angle (-36.816, -71.485, 11.280) (-36.815, -71.484, 11.281) ( 0.00, 0.00, 0.01) -181: strbnd ( 12.873, -5.181, 7.752) ( 12.873, -5.181, 7.752) ( 0.00, 0.00, 0.01) -181: torsion (-12.225, -29.725, -36.119) (-12.225, -29.725, -36.119) ( 0.00, 0.00, 0.00) -181: oop ( -5.173, -18.341, -24.805) ( -4.382, -16.108, -22.842) (15.29, 12.17, 7.91) -181: vdw ( -5.982, 13.988, -1.401) ( -5.982, 13.988, -1.401) ( 0.00, 0.00, 0.00) -181: electro ( 0.375, -0.497, 0.224) ( 0.375, -0.497, 0.224) ( 0.00, 0.00, 0.00) -181: 6 ( 59.513, 60.458, 25.145) ( 58.727, 59.176, 24.316) ( 1.32, 2.12, 3.30) -181: bond ( -6.489, -13.464, 18.197) ( -6.484, -13.459, 18.199) ( 0.07, 0.03, 0.01) -181: angle ( 37.474, 50.266, -17.881) ( 37.475, 50.267, -17.880) ( 0.00, 0.00, 0.00) -181: strbnd ( -3.586, -8.839, 8.084) ( -3.586, -8.840, 8.084) ( 0.01, 0.00, 0.00) +183: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) +183: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) +183: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) +183: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) +183: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) +183: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) +183: electro ( -0.199, 0.482, 0.005) ( -0.199, 0.482, 0.005) ( 0.00, 0.00, 0.00) +183: 13 (-10.045, -5.608, 1.125) (-10.040, -5.601, 1.145) ( 0.05, 0.12, 1.79) +183: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) +183: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) +183: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) +183: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) +183: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) +183: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) +183: electro ( -1.238, 0.401, 0.001) ( -1.238, 0.401, 0.001) ( 0.00, 0.00, 0.00) +183: 14 ( 6.287, -6.477, 3.822) ( 6.293, -6.472, 3.842) ( 0.10, 0.08, 0.53) +183: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) +183: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) +183: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) +183: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) +183: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) +183: electro ( 1.023, -1.624, 0.005) ( 1.023, -1.624, 0.005) ( 0.00, 0.00, 0.00) +183: 15 ( -0.856, 6.294, 0.492) ( -0.855, 6.299, 0.441) ( 0.07, 0.08, 2.50) +183: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) +183: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) +183: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) +183: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) +183: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) +183: electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00) +183: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) +183: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) +183: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) +183: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) +183: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) +183: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) +183: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) +183: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) +183: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) @@ -56231,7 +59139,7 @@ 179: angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) 179: strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) 179: torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) @@ -56239,7 +59147,7 @@ 179: angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) 179: strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) 179: torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) @@ -56266,724 +59174,251 @@ 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: angle ( -1.373, 1.481, 0.033) ( -1.372, 1.481, 0.033) ( 0.03, 0.03, 0.00) -183: strbnd ( 0.378, -0.636, -0.059) ( 0.378, -0.636, -0.059) ( 0.00, 0.00, 0.00) -183: torsion ( 0.041, 0.040, -0.176) ( 0.041, 0.040, -0.176) ( 0.00, 0.00, 0.00) -183: oop ( 0.014, 0.015, -0.064) ( 0.012, 0.013, -0.054) ( 0.00, 0.00, 0.06) -183: vdw ( 0.864, -2.400, -0.448) ( 0.864, -2.400, -0.448) ( 0.00, 0.00, 0.00) -183: electro ( -0.200, -0.165, -0.054) ( -0.200, -0.165, -0.054) ( 0.00, 0.00, 0.00) -183: 24 ( -1.132, -0.023, 0.800) ( -1.131, -0.020, 0.801) ( 0.07, 0.01, 0.05) -183: bond ( 0.429, 2.379, -0.283) ( 0.429, 2.383, -0.283) ( 0.00, 0.13, 0.00) -183: angle ( 0.284, -0.374, -2.715) ( 0.285, -0.374, -2.714) ( 0.02, 0.00, 0.02) -183: strbnd ( -0.744, -0.761, 0.185) ( -0.744, -0.761, 0.185) ( 0.00, 0.00, 0.00) -183: torsion ( -0.625, 0.065, -0.401) ( -0.625, 0.065, -0.401) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.476, -1.332, 4.015) ( -0.476, -1.332, 4.015) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( -0.216, 0.307, 0.417) ( -0.215, 0.308, 0.419) ( 0.03, 0.03, 0.10) -183: bond ( -0.012, -0.007, -0.021) ( -0.011, -0.007, -0.018) ( 0.00, 0.00, 0.00) -183: angle ( -1.034, 6.306, -1.664) ( -1.034, 6.306, -1.664) ( 0.04, 0.01, 0.01) -183: strbnd ( -0.562, 0.219, 0.095) ( -0.562, 0.219, 0.095) ( 0.00, 0.00, 0.00) -183: torsion ( -0.037, -1.134, 0.433) ( -0.037, -1.134, 0.433) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.429, -5.077, 1.574) ( 1.429, -5.077, 1.574) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( -0.284, -0.046, -0.073) ( -0.283, -0.045, -0.071) ( 0.02, 0.01, 0.02) -183: bond ( -0.628, 1.336, 2.092) ( -0.627, 1.337, 2.095) ( 0.01, 0.07, 0.11) -183: angle ( -0.745, -7.579, 4.614) ( -0.744, -7.579, 4.614) ( 0.03, 0.01, 0.00) -183: strbnd ( -0.133, -0.439, 0.449) ( -0.133, -0.439, 0.449) ( 0.00, 0.00, 0.00) -183: torsion ( -0.063, 0.000, -0.019) ( -0.063, 0.000, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.284, 6.636, -7.210) ( 1.284, 6.636, -7.210) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 27 ( -0.055, 0.024, 0.090) ( -0.053, 0.026, 0.091) ( 0.01, 0.00, 0.01) -183: bond ( 0.526, -0.388, 0.144) ( 0.528, -0.387, 0.144) ( 0.11, 0.04, 0.00) -183: angle ( 0.050, -0.042, -0.294) ( 0.050, -0.042, -0.294) ( 0.00, 0.00, 0.02) -183: strbnd ( -0.519, -0.146, 0.412) ( -0.519, -0.147, 0.412) ( 0.00, 0.00, 0.00) -183: torsion ( 0.024, 0.049, 0.043) ( 0.024, 0.049, 0.043) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.136, 0.552, -0.214) ( -0.136, 0.552, -0.214) ( 0.00, 0.00, 0.00) +181: electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) +181: 29 ( 12.410, 3.420, 4.766) ( 12.399, 3.425, 4.814) ( 0.09, 0.14, 1.01) +181: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) +181: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) +181: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) +181: torsion ( -0.049, 0.009, 0.126) ( -0.049, 0.009, 0.127) ( 0.00, 0.00, 0.00) +181: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) +181: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) +181: electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) +181: 30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) +181: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) +181: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) +181: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) +181: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) +181: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) +181: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) +181: electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) +181: 31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) +181: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) +181: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) +181: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) +181: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) +181: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) +181: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) +181: electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) +181: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) +181: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) +181: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) +181: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) +181: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) +181: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) +181: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) +181: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) +181: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) +181: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) +181: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) +181: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) +183: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 ( 0.017, -0.066, -0.165) ( 0.019, -0.065, -0.164) ( 0.00, 0.01, 0.01) -183: bond ( -0.618, -0.478, -0.203) ( -0.616, -0.477, -0.203) ( 0.12, 0.06, 0.00) -183: angle ( 0.508, -0.622, -0.082) ( 0.508, -0.622, -0.081) ( 0.01, 0.02, 0.00) -183: strbnd ( 0.062, -0.250, 0.582) ( 0.062, -0.250, 0.582) ( 0.00, 0.00, 0.00) -183: torsion ( 0.032, -0.035, -0.016) ( 0.032, -0.035, -0.016) ( 0.00, 0.00, 0.00) +183: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) +183: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) +183: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) +183: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) +183: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.032, 1.319, -0.446) ( 0.032, 1.319, -0.446) ( 0.00, 0.00, 0.00) -179: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) -179: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) -179: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) -179: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) -179: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) -179: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) -179: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) -179: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) -179: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) -179: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) -179: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) -179: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) -179: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) -179: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) -179: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) -179: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) -179: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) -179: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) -179: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) -179: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) -179: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) -179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -179: 45 ( 6.016, 7.613, 2.296) ( 6.018, 7.618, 2.287) ( 0.03, 0.06, 0.41) -179: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) -179: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) -179: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) -179: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) -181: torsion ( 14.651, 15.387, 15.614) ( 14.652, 15.387, 15.614) ( 0.00, 0.00, 0.00) -181: oop ( 6.902, 8.223, 9.114) ( 6.110, 6.936, 8.282) (11.47, 15.66, 9.13) -181: vdw ( 10.851, 9.567, -8.214) ( 10.851, 9.567, -8.214) ( 0.00, 0.00, 0.00) -181: electro ( -0.290, -0.682, 0.230) ( -0.290, -0.682, 0.230) ( 0.00, 0.00, 0.00) -181: 7 (-98.956, -30.139, 2.983) (-97.624, -30.391, 3.584) ( 1.35, 0.84, 20.16) -181: bond (-36.725, -4.863, 0.794) (-36.719, -4.859, 0.795) ( 0.01, 0.08, 0.10) -181: angle (-40.863, -11.120, -0.055) (-40.862, -11.119, -0.054) ( 0.00, 0.01, 0.00) -181: strbnd (-15.761, -19.921, -0.231) (-15.761, -19.921, -0.231) ( 0.00, 0.00, 0.00) -181: torsion (-16.151, -0.989, 6.996) (-16.151, -0.989, 6.996) ( 0.00, 0.00, 0.01) -181: oop ( -6.016, 1.821, 0.042) ( -4.691, 1.564, 0.642) (22.03, 14.13, 2.51) -181: vdw ( 17.210, 4.832, -4.353) ( 17.210, 4.832, -4.353) ( 0.00, 0.00, 0.00) -181: electro ( -0.650, 0.102, -0.210) ( -0.650, 0.102, -0.210) ( 0.00, 0.00, 0.00) -181: 8 ( 42.185, -29.144, 98.083) ( 40.890, -28.721, 95.733) ( 3.07, 1.45, 2.40) -181: bond ( 0.216, 13.908, 14.316) ( 0.219, 13.913, 14.318) ( 0.06, 0.04, 0.01) -181: angle ( 11.911, -57.274, 71.476) ( 11.912, -57.273, 71.477) ( 0.01, 0.00, 0.00) -181: strbnd ( 12.084, 27.937, 5.019) ( 12.083, 27.936, 5.019) ( 0.00, 0.00, 0.00) -181: torsion ( 3.830, 0.035, -3.860) ( 3.830, 0.035, -3.861) ( 0.00, 0.00, 0.00) -181: oop ( 8.502, -2.885, 10.470) ( 7.204, -2.469, 8.117) (15.27, 14.44, 22.47) -181: vdw ( 7.198, -12.680, 2.190) ( 7.198, -12.679, 2.190) ( 0.00, 0.00, 0.00) -181: electro ( -1.556, 1.815, -1.528) ( -1.556, 1.815, -1.528) ( 0.00, 0.00, 0.00) -181: 9 ( 32.579, 54.117, -119.425) ( 31.952, 53.028, -118.703) ( 1.92, 2.01, 0.60) -181: bond ( 10.817, 9.746, -28.895) ( 10.820, 9.748, -28.889) ( 0.03, 0.02, 0.02) -181: angle ( 35.048, 51.699, -72.855) ( 35.049, 51.701, -72.854) ( 0.00, 0.00, 0.00) -181: strbnd ( 0.568, -4.532, -8.148) ( 0.567, -4.532, -8.148) ( 0.01, 0.00, 0.00) -181: torsion ( -4.728, -6.617, -17.279) ( -4.728, -6.618, -17.279) ( 0.00, 0.01, 0.00) -181: oop ( 1.204, 5.714, -4.530) ( 0.573, 4.622, -3.815) (52.37, 19.12, 15.77) -181: vdw (-10.056, -2.512, 13.221) (-10.056, -2.512, 13.222) ( 0.00, 0.01, 0.00) -181: electro ( -0.274, 0.620, -0.940) ( -0.274, 0.620, -0.940) ( 0.00, 0.00, 0.00) -181: 10 ( -2.422, -19.944, 132.061) ( -2.392, -20.229, 130.455) ( 1.24, 1.43, 1.22) -181: bond ( 18.269, 6.335, 0.967) ( 18.273, 6.339, 0.970) ( 0.02, 0.07, 0.23) -181: angle (-27.608, -36.500, 84.948) (-27.607, -36.499, 84.949) ( 0.01, 0.00, 0.00) -181: strbnd ( 12.909, 2.314, -3.833) ( 12.909, 2.313, -3.833) ( 0.00, 0.02, 0.00) -181: torsion ( 5.991, 6.815, 25.602) ( 5.992, 6.815, 25.602) ( 0.00, 0.00, 0.00) -181: oop ( 0.582, 4.956, 14.815) ( 0.605, 4.666, 13.205) ( 1.37, 5.85, 10.86) -181: vdw (-13.143, -3.558, 9.953) (-13.143, -3.558, 9.953) ( 0.00, 0.00, 0.00) -181: electro ( 0.579, -0.306, -0.390) ( 0.579, -0.306, -0.390) ( 0.00, 0.00, 0.00) -181: 11 ( 47.658, -22.934, -63.453) ( 37.369, -23.638, -54.855) (21.59, 3.07, 13.55) -181: bond (-11.073, 2.546, -4.952) (-11.069, 2.550, -4.949) ( 0.04, 0.18, 0.08) -181: angle ( 14.987, -10.150, -58.721) ( 14.989, -10.148, -58.720) ( 0.01, 0.02, 0.00) -181: strbnd ( 17.268, -10.877, 11.808) ( 17.267, -10.878, 11.807) ( 0.00, 0.01, 0.01) -181: torsion ( 6.129, 3.198, 15.790) ( 6.129, 3.198, 15.790) ( 0.00, 0.00, 0.00) -181: oop ( 18.909, -6.132, -23.821) ( 8.614, -6.841, -15.228) (54.44, 11.57, 36.07) -181: vdw ( 1.389, -2.494, -1.281) ( 1.389, -2.494, -1.281) ( 0.00, 0.00, 0.00) -181: electro ( 0.050, 0.975, -2.276) ( 0.050, 0.975, -2.276) ( 0.00, 0.00, 0.00) -181: 12 ( 31.693, -14.126, -65.659) ( 31.699, -14.121, -65.654) ( 0.02, 0.04, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 29 ( -0.042, 0.017, 0.205) ( -0.040, 0.019, 0.206) ( 0.01, 0.00, 0.03) -183: bond ( 0.190, -0.138, 0.157) ( 0.192, -0.137, 0.158) ( 0.03, 0.01, 0.02) -183: angle ( -1.278, -5.641, -3.328) ( -1.277, -5.640, -3.328) ( 0.02, 0.01, 0.01) -183: strbnd ( -0.058, -0.697, 0.159) ( -0.058, -0.697, 0.159) ( 0.00, 0.00, 0.00) -183: torsion ( -0.378, 0.160, 0.596) ( -0.378, 0.160, 0.596) ( 0.00, 0.00, 0.00) +183: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) +183: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) +183: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) +183: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) +183: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.482, 6.333, 2.621) ( 1.482, 6.333, 2.621) ( 0.00, 0.00, 0.00) +183: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( 0.055, -0.028, 0.141) ( 0.056, -0.027, 0.144) ( 0.01, 0.00, 0.03) -183: bond ( -0.443, -0.386, 0.756) ( -0.442, -0.386, 0.759) ( 0.03, 0.02, 0.16) -183: angle ( -0.262, -0.474, -0.393) ( -0.261, -0.474, -0.393) ( 0.01, 0.02, 0.01) -183: strbnd ( -0.413, -0.294, -0.338) ( -0.413, -0.294, -0.338) ( 0.00, 0.00, 0.00) -183: torsion ( 0.017, -0.020, -0.001) ( 0.017, -0.020, -0.001) ( 0.00, 0.00, 0.00) +183: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) +183: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) +183: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) +183: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) +183: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.156, 1.146, 0.117) ( 1.156, 1.146, 0.117) ( 0.00, 0.00, 0.00) +183: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 31 ( -0.052, 0.041, 0.085) ( -0.051, 0.043, 0.086) ( 0.01, 0.01, 0.01) -183: bond ( 0.468, -0.992, -0.774) ( 0.469, -0.990, -0.773) ( 0.02, 0.18, 0.09) -183: angle ( -4.788, 0.065, -2.987) ( -4.788, 0.065, -2.987) ( 0.01, 0.00, 0.01) -183: strbnd ( -0.780, 0.245, 0.269) ( -0.780, 0.245, 0.269) ( 0.00, 0.00, 0.00) -183: torsion ( 0.095, -0.413, 0.587) ( 0.095, -0.413, 0.587) ( 0.00, 0.00, 0.00) +183: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) +183: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) +183: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) +183: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) +183: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.954, 1.137, 2.990) ( 4.954, 1.137, 2.990) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( 0.029, -0.014, -0.100) ( 0.031, -0.012, -0.100) ( 0.01, 0.00, 0.01) -183: bond ( 0.990, 1.125, 0.207) ( 0.992, 1.126, 0.207) ( 0.14, 0.17, 0.00) -183: angle ( 3.214, -2.731, -0.541) ( 3.214, -2.730, -0.540) ( 0.01, 0.01, 0.02) -183: strbnd ( 0.051, -0.498, -0.006) ( 0.050, -0.498, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( -0.050, -0.015, 0.320) ( -0.050, -0.015, 0.320) ( 0.00, 0.00, 0.00) +183: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) +183: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) +183: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) +183: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) +183: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.176, 2.106, -0.080) ( -4.176, 2.106, -0.080) ( 0.00, 0.00, 0.00) +183: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 ( 0.011, 0.007, -0.103) ( 0.012, 0.009, -0.100) ( 0.00, 0.00, 0.02) -183: bond ( 0.411, -0.710, -1.123) ( 0.412, -0.709, -1.121) ( 0.01, 0.06, 0.20) -183: angle ( 2.741, 1.372, 0.138) ( 2.741, 1.373, 0.138) ( 0.02, 0.03, 0.00) -183: strbnd ( 0.276, -0.000, 0.286) ( 0.276, -0.000, 0.286) ( 0.00, 0.00, 0.00) -183: torsion ( -0.286, -0.647, 0.304) ( -0.286, -0.647, 0.304) ( 0.00, 0.00, 0.00) +183: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) +183: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) +183: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) +183: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) +183: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.131, -0.007, 0.292) ( -3.131, -0.007, 0.292) ( 0.00, 0.00, 0.00) +183: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 34 ( 0.075, -0.007, -0.103) ( 0.076, -0.006, -0.101) ( 0.00, 0.00, 0.02) -183: bond ( 0.035, -0.551, 0.735) ( 0.035, -0.550, 0.737) ( 0.00, 0.07, 0.16) -183: angle ( 1.556, 0.759, 0.492) ( 1.556, 0.759, 0.493) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.359, -0.089, -0.017) ( 0.359, -0.089, -0.017) ( 0.00, 0.00, 0.00) -183: torsion ( -0.120, -0.433, -0.317) ( -0.120, -0.433, -0.317) ( 0.00, 0.00, 0.00) +183: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) +183: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) +183: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) +183: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) +183: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.755, 0.308, -0.996) ( -1.755, 0.308, -0.996) ( 0.00, 0.00, 0.00) +183: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 35 ( 1.245, -1.321, 0.243) ( 1.246, -1.318, 0.245) ( 0.14, 0.22, 0.04) -183: bond ( 0.213, 0.288, -0.021) ( 0.214, 0.290, -0.021) ( 0.03, 0.07, 0.00) -183: angle ( 0.833, -0.601, 0.186) ( 0.834, -0.601, 0.186) ( 0.04, 0.01, 0.00) -183: strbnd ( -0.999, -1.463, 0.119) ( -0.999, -1.463, 0.119) ( 0.00, 0.00, 0.00) -183: torsion ( 0.009, -0.013, -0.082) ( 0.009, -0.012, -0.082) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, -0.001, -0.006) ( 0.001, -0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 1.020, 0.438, 0.043) ( 1.020, 0.438, 0.043) ( 0.00, 0.00, 0.00) -183: electro ( 0.168, 0.031, 0.005) ( 0.168, 0.031, 0.005) ( 0.00, 0.00, 0.00) -183: 36 ( -2.391, 0.421, -0.415) ( -2.388, 0.421, -0.415) ( 0.15, 0.03, 0.01) -183: bond ( -5.388, 0.685, -0.688) ( -5.385, 0.685, -0.688) ( 0.07, 0.01, 0.01) -183: angle ( 0.045, 0.310, -0.042) ( 0.045, 0.310, -0.042) ( 0.00, 0.02, 0.00) -183: strbnd ( 2.007, -0.547, 0.301) ( 2.007, -0.547, 0.301) ( 0.00, 0.00, 0.00) -183: torsion ( 0.009, -0.013, -0.086) ( 0.009, -0.013, -0.086) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.002) ( -0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 0.742, 0.024, 0.077) ( 0.742, 0.024, 0.077) ( 0.00, 0.00, 0.00) -183: electro ( 0.194, -0.038, 0.022) ( 0.194, -0.038, 0.022) ( 0.00, 0.00, 0.00) -183: 37 ( -1.434, 2.065, -0.475) ( -1.433, 2.068, -0.473) ( 0.07, 0.16, 0.09) -183: bond ( -2.234, 4.953, -0.997) ( -2.234, 4.956, -0.997) ( 0.03, 0.06, 0.01) -183: angle ( -0.493, -0.226, -0.021) ( -0.492, -0.226, -0.021) ( 0.03, 0.00, 0.00) -183: strbnd ( 1.102, -1.804, 0.396) ( 1.102, -1.804, 0.396) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, 0.002, 0.011) ( -0.001, 0.002, 0.012) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, -0.001, -0.009) ( 0.001, -0.001, -0.008) ( 0.00, 0.00, 0.00) -183: vdw ( 0.196, -0.710, 0.128) ( 0.196, -0.710, 0.128) ( 0.00, 0.00, 0.00) -183: electro ( -0.004, -0.149, 0.017) ( -0.004, -0.149, 0.017) ( 0.00, 0.00, 0.00) -183: 38 ( 1.261, -0.145, 0.322) ( 1.263, -0.142, 0.326) ( 0.13, 0.04, 0.10) -183: bond ( -0.248, -0.326, 0.024) ( -0.247, -0.323, 0.024) ( 0.03, 0.08, 0.00) -183: angle ( 0.899, -0.672, 0.202) ( 0.899, -0.671, 0.202) ( 0.04, 0.02, 0.00) -183: strbnd ( 1.310, 0.895, 0.002) ( 1.310, 0.895, 0.002) ( 0.01, 0.01, 0.00) -183: torsion ( -0.019, 0.028, 0.183) ( -0.019, 0.028, 0.183) ( 0.00, 0.00, 0.01) -183: oop ( 0.001, -0.002, -0.014) ( 0.001, -0.002, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.358, -0.523, 0.041) ( -0.358, -0.523, 0.041) ( 0.00, 0.00, 0.00) -183: electro ( -0.324, 0.454, -0.114) ( -0.324, 0.454, -0.114) ( 0.00, 0.00, 0.00) -183: 39 ( 8.893, -15.193, 1.966) ( 8.900, -15.196, 1.907) ( 0.09, 0.02, 2.99) -183: bond ( -3.197, -11.479, 1.163) ( -3.196, -11.474, 1.163) ( 0.01, 0.04, 0.01) -183: angle ( 7.253, -1.945, 0.745) ( 7.253, -1.945, 0.745) ( 0.01, 0.00, 0.00) -183: strbnd ( 0.555, -2.428, 0.351) ( 0.555, -2.428, 0.351) ( 0.00, 0.00, 0.00) -183: torsion ( 0.097, -0.119, -0.912) ( 0.097, -0.119, -0.912) ( 0.00, 0.00, 0.02) -183: oop ( -0.026, 0.033, 0.255) ( -0.020, 0.025, 0.195) ( 0.02, 0.03, 1.50) -183: vdw ( 5.776, -0.126, 0.438) ( 5.776, -0.126, 0.438) ( 0.00, 0.00, 0.00) -183: electro ( -1.565, 0.871, -0.073) ( -1.565, 0.871, -0.073) ( 0.00, 0.00, 0.00) -183: ok 2 # gradients -183: ok 3 # energy +183: ok 20 # gradients +183: ok 21 # energy 183: ---------------------------------------------------------------------------------------- 183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CCCN.gpr +183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr 183: 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- -181: bond ( 4.025, -3.189, -9.311) ( 4.029, -3.185, -9.307) ( 0.10, 0.12, 0.05) -181: angle ( 35.137, -10.001, -64.710) ( 35.139, -10.000, -64.708) ( 0.01, 0.02, 0.00) -181: strbnd ( -5.006, 4.101, 11.332) ( -5.006, 4.101, 11.331) ( 0.01, 0.01, 0.01) -181: torsion ( -2.865, -1.801, -0.962) ( -2.865, -1.801, -0.962) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.401, -3.237, -2.009) ( 0.401, -3.237, -2.009) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 (-44.560, -77.865, 136.018) (-23.829, -75.824, 121.163) (46.52, 2.62, 10.92) -181: bond ( -2.460, 4.359, -8.933) ( -2.456, 4.363, -8.924) ( 0.18, 0.08, 0.10) -181: angle ( 29.524, -109.944, 134.355) ( 29.525, -109.943, 134.355) ( 0.00, 0.00, 0.00) -181: strbnd (-14.951, 10.444, -24.236) (-14.952, 10.444, -24.237) ( 0.01, 0.01, 0.01) -181: torsion ( 1.176, -3.022, -8.395) ( 1.176, -3.022, -8.396) ( 0.06, 0.00, 0.01) -181: oop (-59.918, 23.973, 41.115) (-39.191, 26.010, 26.252) (34.59, 8.49, 36.15) -181: vdw ( 2.638, -3.488, 3.777) ( 2.638, -3.488, 3.777) ( 0.00, 0.00, 0.00) -181: electro ( -0.568, -0.188, -1.665) ( -0.568, -0.188, -1.665) ( 0.00, 0.00, 0.00) -181: 14 (-73.793, -5.351, -43.764) (-74.002, -4.993, -43.416) ( 0.28, 6.69, 0.79) -181: bond ( 2.608, 8.877, -3.192) ( 2.609, 8.883, -3.190) ( 0.05, 0.08, 0.06) -181: angle (-96.717, 12.033, -55.420) (-96.718, 12.033, -55.421) ( 0.00, 0.00, 0.00) -181: strbnd ( -4.852, -11.840, 5.276) ( -4.852, -11.840, 5.276) ( 0.00, 0.00, 0.00) -181: torsion ( 10.732, 0.866, 11.025) ( 10.727, 0.866, 11.022) ( 0.04, 0.00, 0.03) -181: oop ( 12.415, -11.706, -6.666) ( 12.210, -11.356, -6.316) ( 1.65, 3.00, 5.26) -181: vdw ( 1.533, -1.793, 3.152) ( 1.533, -1.793, 3.152) ( 0.00, 0.00, 0.00) -181: electro ( 0.489, -1.787, 2.061) ( 0.489, -1.787, 2.061) ( 0.00, 0.00, 0.00) -181: 15 ( 69.217, 103.058, -57.300) ( 59.276, 101.483, -50.491) (14.36, 1.53, 11.88) -181: bond ( 2.268, 0.918, 3.526) ( 2.270, 0.919, 3.532) ( 0.12, 0.04, 0.18) -181: angle ( 44.112, 114.284, -58.082) ( 44.112, 114.285, -58.082) ( 0.00, 0.00, 0.00) -181: strbnd ( 4.938, 2.167, 7.080) ( 4.938, 2.167, 7.080) ( 0.01, 0.01, 0.00) -181: torsion ( -3.970, 1.783, 2.088) ( -3.970, 1.783, 2.088) ( 0.00, 0.00, 0.00) -181: oop ( 25.969, -6.898, -14.899) ( 16.024, -8.474, -8.097) (38.29, 22.85, 45.66) -181: vdw ( 0.595, -0.501, 0.672) ( 0.595, -0.501, 0.672) ( 0.00, 0.00, 0.00) -181: electro ( -4.694, -8.696, 2.316) ( -4.694, -8.696, 2.316) ( 0.00, 0.00, 0.00) -181: 16 ( 10.862, 32.599, -5.193) ( 10.865, 32.600, -5.193) ( 0.03, 0.00, 0.01) -181: bond ( 12.564, -2.116, -0.282) ( 12.567, -2.116, -0.282) ( 0.02, 0.01, 0.00) -181: angle ( 5.837, 35.355, -5.146) ( 5.837, 35.356, -5.145) ( 0.00, 0.00, 0.01) -181: strbnd ( -6.059, 0.924, 0.108) ( -6.059, 0.924, 0.108) ( 0.00, 0.00, 0.00) -181: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) -181: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) -181: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) -181: strbnd ( -0.112, -4.214, -4.433) ( -0.112, -4.214, -4.433) ( 0.00, 0.00, 0.00) -181: torsion ( 0.254, -0.191, 0.179) ( 0.254, -0.191, 0.179) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.370, -0.670, 0.010) ( -0.370, -0.670, 0.010) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 18 ( 33.905, 23.432, 15.855) ( 33.905, 23.433, 15.857) ( 0.00, 0.01, 0.01) -181: bond ( 0.412, 8.070, -8.784) ( 0.412, 8.072, -8.782) ( 0.00, 0.02, 0.02) -181: angle ( 35.086, 20.894, 20.850) ( 35.086, 20.894, 20.850) ( 0.00, 0.00, 0.00) -181: strbnd ( -0.271, -3.980, 4.289) ( -0.271, -3.980, 4.289) ( 0.00, 0.00, 0.00) -181: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) -181: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) -181: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.222, 0.518, -1.052) ( -0.222, 0.518, -1.052) ( 0.00, 0.00, 0.00) -181: torsion ( 0.333, -0.021, -0.143) ( 0.333, -0.021, -0.143) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.708, 1.572, -0.443) ( -1.707, 1.572, -0.443) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( 24.224, 9.746, 3.735) ( 24.225, 9.747, 3.737) ( 0.00, 0.01, 0.06) -181: bond ( 0.205, 8.145, 12.537) ( 0.205, 8.145, 12.539) ( 0.00, 0.01, 0.02) -181: angle ( 25.409, 2.588, -2.097) ( 25.410, 2.588, -2.096) ( 0.00, 0.01, 0.01) -181: strbnd ( -0.027, -1.112, -1.794) ( -0.027, -1.112, -1.794) ( 0.00, 0.00, 0.00) -181: torsion ( -0.559, -0.957, 0.631) ( -0.559, -0.957, 0.631) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.804, 1.083, -5.542) ( -0.804, 1.083, -5.542) ( 0.01, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 21 (-14.013, -5.680, -13.049) (-14.012, -5.678, -13.048) ( 0.01, 0.05, 0.00) -181: bond ( -4.768, -11.721, 2.019) ( -4.767, -11.719, 2.019) ( 0.01, 0.02, 0.01) -181: angle ( -9.742, 1.595, -13.739) ( -9.741, 1.596, -13.738) ( 0.01, 0.01, 0.00) -181: strbnd ( 0.618, 1.701, -0.398) ( 0.618, 1.701, -0.398) ( 0.00, 0.00, 0.00) -181: torsion ( 0.143, 0.073, 0.763) ( 0.143, 0.073, 0.763) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.264, 2.671, -1.694) ( -0.263, 2.671, -1.694) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 22 (-11.466, -17.731, -34.136) (-11.464, -17.730, -34.135) ( 0.02, 0.00, 0.00) -181: bond ( 10.515, -3.031, -3.787) ( 10.517, -3.031, -3.787) ( 0.02, 0.01, 0.01) -181: angle (-17.099, -17.314, -33.631) (-17.099, -17.314, -33.630) ( 0.00, 0.00, 0.00) -181: strbnd ( -4.687, 1.352, 1.833) ( -4.687, 1.352, 1.833) ( 0.00, 0.00, 0.00) -181: torsion ( -0.036, -0.401, 0.221) ( -0.036, -0.401, 0.221) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.159, 1.663, 1.228) ( -0.159, 1.663, 1.228) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( 9.654, -14.702, -18.379) ( 9.655, -14.701, -18.377) ( 0.01, 0.01, 0.01) -181: bond ( -3.691, 5.903, -11.062) ( -3.691, 5.904, -11.060) ( 0.01, 0.01, 0.02) -181: angle ( 12.954, -19.869, -14.929) ( 12.955, -19.869, -14.929) ( 0.00, 0.00, 0.00) -181: strbnd ( 1.489, -2.332, 4.677) ( 1.489, -2.332, 4.677) ( 0.00, 0.00, 0.00) -181: torsion ( -0.247, -0.126, 0.015) ( -0.247, -0.126, 0.015) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.851, 1.721, 2.920) ( -0.851, 1.721, 2.920) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( 14.540, -7.004, -26.289) ( 14.541, -7.001, -26.288) ( 0.01, 0.04, 0.00) -181: bond ( -4.182, -9.280, -1.526) ( -4.182, -9.277, -1.526) ( 0.01, 0.03, 0.01) -181: angle ( 17.244, -3.364, -26.810) ( 17.244, -3.364, -26.810) ( 0.00, 0.00, 0.00) -181: strbnd ( 2.112, 4.668, 0.929) ( 2.112, 4.668, 0.929) ( 0.00, 0.00, 0.00) -181: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( -2.146, 11.421, -4.557) ( -2.080, 11.484, -4.381) ( 3.09, 0.55, 3.87) -181: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) -181: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) -181: strbnd ( 4.247, 7.387, -3.525) ( 4.247, 7.387, -3.525) ( 0.00, 0.00, 0.00) -181: torsion ( -1.245, 2.897, 3.928) ( -1.245, 2.897, 3.928) ( 0.00, 0.00, 0.00) -181: oop ( -0.602, -0.657, -1.800) ( -0.537, -0.596, -1.625) ( 3.91, 3.97, 9.75) -181: vdw ( 1.342, 0.777, -0.631) ( 1.342, 0.777, -0.631) ( 0.00, 0.00, 0.00) -181: electro ( 0.023, 0.386, -0.243) ( 0.023, 0.386, -0.243) ( 0.00, 0.00, 0.00) -181: 26 ( 8.264, -9.314, -14.985) ( 7.913, -9.070, -14.378) ( 4.25, 2.62, 4.05) -181: bond ( 0.510, 0.130, 0.247) ( 0.513, 0.130, 0.248) ( 0.15, 0.00, 0.02) -181: angle ( -0.687, -4.473, 3.772) ( -0.687, -4.472, 3.772) ( 0.00, 0.01, 0.00) -181: strbnd ( -3.764, -0.803, -0.766) ( -3.764, -0.803, -0.766) ( 0.00, 0.00, 0.01) -181: torsion ( 8.777, -3.424, -16.387) ( 8.777, -3.424, -16.387) ( 0.00, 0.00, 0.00) -181: oop ( 1.606, -0.922, -2.844) ( 1.252, -0.679, -2.237) (22.07, 22.40, 21.34) -181: vdw ( 1.106, -0.058, 0.139) ( 1.106, -0.058, 0.139) ( 0.00, 0.00, 0.00) -181: electro ( 0.715, 0.236, 0.855) ( 0.715, 0.236, 0.855) ( 0.00, 0.00, 0.00) -181: 27 ( -9.529, -0.985, 0.936) ( -8.994, -0.277, 0.839) ( 5.61, 69.82, 9.15) -181: bond ( -0.257, 0.039, -1.081) ( -0.257, 0.039, -1.078) ( 0.01, 0.00, 0.33) -181: angle ( -2.751, 5.638, 0.859) ( -2.751, 5.638, 0.859) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.092, 0.684, -4.568) ( -0.092, 0.685, -4.568) ( 0.00, 0.00, 0.00) -181: torsion ( -4.710, -4.641, 0.953) ( -4.710, -4.641, 0.953) ( 0.00, 0.00, 0.00) -181: oop ( -2.117, -3.288, 0.385) ( -1.584, -2.580, 0.284) (25.20, 21.55, 3.90) -181: vdw ( -0.554, 0.339, 2.803) ( -0.554, 0.339, 2.803) ( 0.00, 0.00, 0.00) -181: electro ( 0.953, 0.243, 1.585) ( 0.953, 0.243, 1.585) ( 0.00, 0.00, 0.00) -181: 28 (-35.688, 35.118, -12.756) (-35.489, 35.165, -12.454) ( 0.56, 0.13, 2.37) -181: bond ( -0.608, -0.110, 0.410) ( -0.606, -0.110, 0.411) ( 0.16, 0.00, 0.05) -181: angle (-20.084, 33.989, -20.477) (-20.083, 33.989, -20.477) ( 0.00, 0.00, 0.00) -181: strbnd (-11.144, -1.712, 8.116) (-11.144, -1.712, 8.116) ( 0.00, 0.00, 0.00) -181: torsion ( -1.403, 5.730, -0.531) ( -1.403, 5.730, -0.531) ( 0.00, 0.00, 0.00) -181: oop ( -1.298, -1.456, -2.303) ( -1.102, -1.410, -2.002) (15.09, 3.14, 13.07) -181: vdw ( -0.679, -1.424, 2.000) ( -0.679, -1.424, 2.000) ( 0.00, 0.00, 0.00) -181: electro ( -0.472, 0.102, 0.028) ( -0.472, 0.102, 0.028) ( 0.00, 0.00, 0.00) -181: 29 ( 6.269, 4.842, 17.665) ( 6.271, 4.844, 17.666) ( 0.04, 0.03, 0.00) -181: bond ( 13.347, 7.815, 1.928) ( 13.349, 7.816, 1.928) ( 0.02, 0.01, 0.01) -181: angle ( -3.942, 1.678, 20.486) ( -3.942, 1.679, 20.487) ( 0.01, 0.03, 0.00) -181: strbnd ( -1.485, -0.391, -0.372) ( -1.485, -0.391, -0.372) ( 0.00, 0.00, 0.00) -181: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) -181: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) -181: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) -181: strbnd ( 0.626, -4.365, -1.021) ( 0.626, -4.365, -1.021) ( 0.00, 0.00, 0.00) -181: torsion ( 1.782, 0.049, 0.957) ( 1.782, 0.049, 0.957) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.511, -0.961, -2.273) ( 0.511, -0.961, -2.273) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 31 (-14.899, 11.820, 16.748) (-14.898, 11.820, 16.750) ( 0.01, 0.01, 0.01) -181: bond ( 5.176, -2.757, 10.225) ( 5.177, -2.757, 10.227) ( 0.01, 0.01, 0.02) -181: angle (-19.241, 13.946, 13.498) (-19.241, 13.947, 13.498) ( 0.00, 0.00, 0.00) -181: strbnd ( -2.072, 1.072, -4.471) ( -2.072, 1.072, -4.471) ( 0.00, 0.00, 0.00) -181: torsion ( 0.541, 0.941, -0.020) ( 0.541, 0.941, -0.020) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.698, -1.382, -2.484) ( 0.698, -1.382, -2.484) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 32 ( -4.993, 10.176, 24.023) ( -4.991, 10.177, 24.024) ( 0.05, 0.01, 0.00) -181: bond (-10.690, -3.803, 2.337) (-10.687, -3.803, 2.338) ( 0.02, 0.01, 0.01) -181: angle ( 0.606, 13.614, 24.917) ( 0.606, 13.614, 24.917) ( 0.00, 0.00, 0.00) -181: strbnd ( 3.553, 1.168, -0.972) ( 3.553, 1.168, -0.972) ( 0.00, 0.00, 0.00) -181: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) -181: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 33 ( 19.334, -14.895, -24.368) ( 19.332, -14.890, -24.369) ( 0.01, 0.03, 0.00) -181: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) -181: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) -181: strbnd ( 2.809, 8.054, -3.331) ( 2.809, 8.054, -3.331) ( 0.00, 0.00, 0.00) -181: torsion ( -6.332, -0.435, -6.389) ( -6.334, -0.435, -6.390) ( 0.02, 0.00, 0.02) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.007, 0.074, -0.052) ( 0.007, 0.074, -0.052) ( 0.00, 0.00, 0.00) -181: electro ( 5.743, 7.338, 0.326) ( 5.743, 7.338, 0.326) ( 0.00, 0.00, 0.00) -181: ok 30 # gradients -181: ok 31 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/penicillin.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -181: 1 ( -0.255, -0.617, 1.068) ( -0.201, -0.530, 0.886) ( 1.38, 5.33, 17.03) -181: bond ( 6.922, 0.175, 2.287) ( 6.926, 0.180, 2.292) ( 0.06, 0.08, 0.20) -181: angle ( -5.931, 2.410, 0.271) ( -5.930, 2.412, 0.272) ( 0.03, 0.08, 0.04) -181: strbnd ( 0.198, 0.872, 0.213) ( 0.197, 0.872, 0.213) ( 0.01, 0.04, 0.01) -181: torsion ( 0.468, -0.938, -1.518) ( 0.468, -0.938, -1.518) ( 0.00, 0.00, 0.00) -181: oop ( -0.334, -0.538, 1.283) ( -0.285, -0.457, 1.096) ( 1.63, 4.32, 14.61) -181: vdw ( -0.832, -1.739, -0.997) ( -0.832, -1.739, -0.997) ( 0.00, 0.00, 0.00) -181: electro ( -0.746, -0.859, -0.471) ( -0.746, -0.859, -0.471) ( 0.00, 0.00, 0.00) -181: 2 ( 0.399, 1.062, -2.385) ( 0.187, 0.693, -1.476) ( 8.42, 34.69, 38.11) -181: bond ( -2.739, 1.957, -0.129) ( -2.733, 1.965, -0.128) ( 0.24, 0.42, 0.02) -181: angle ( 14.443, -7.136, 1.147) ( 14.446, -7.134, 1.148) ( 0.02, 0.02, 0.06) -181: strbnd ( -7.334, 6.670, 1.385) ( -7.335, 6.668, 1.385) ( 0.01, 0.03, 0.02) -181: torsion ( -0.041, 0.220, 0.015) ( -0.041, 0.220, 0.016) ( 0.00, 0.00, 0.00) -181: oop ( 1.254, 2.136, -5.164) ( 1.034, 1.760, -4.257) (17.50, 17.63, 17.56) -181: vdw ( -4.625, -1.230, -1.537) ( -4.625, -1.230, -1.537) ( 0.00, 0.00, 0.00) -181: electro ( -0.559, -1.556, 1.897) ( -0.559, -1.556, 1.897) ( 0.00, 0.00, 0.00) -181: 3 ( 0.099, -0.104, -0.377) ( 0.100, -0.101, -0.376) ( 0.01, 0.03, 0.02) -181: bond ( 0.134, 0.394, -0.032) ( 0.135, 0.397, -0.032) ( 0.00, 0.12, 0.00) -181: angle ( 1.589, -0.626, -1.067) ( 1.590, -0.626, -1.067) ( 0.03, 0.00, 0.04) -181: strbnd ( 0.319, 0.162, 0.070) ( 0.319, 0.162, 0.070) ( 0.00, 0.00, 0.00) -181: torsion ( -0.213, 0.132, 0.739) ( -0.213, 0.132, 0.739) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 4 ( 0.072, 0.361, -0.277) ( 0.073, 0.362, -0.276) ( 0.01, 0.05, 0.04) -181: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) -181: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) -181: strbnd ( 0.657, -0.379, -0.320) ( 0.657, -0.379, -0.320) ( 0.00, 0.00, 0.00) -181: torsion ( 0.067, 0.385, -0.305) ( 0.067, 0.385, -0.305) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 ( -0.048, 0.159, 0.077) ( -0.047, 0.160, 0.080) ( 0.00, 0.01, 0.02) -181: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) -181: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) -181: strbnd ( 0.316, -0.158, 0.593) ( 0.316, -0.158, 0.593) ( 0.00, 0.00, 0.00) -181: torsion ( -0.071, 0.501, 0.170) ( -0.071, 0.501, 0.170) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 6 ( -0.044, -0.320, 0.515) ( 0.046, -0.160, 0.153) ( 0.39, 5.13, 18.69) -181: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) -181: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) -181: strbnd ( 7.239, -8.454, -1.930) ( 7.239, -8.454, -1.930) ( 0.00, 0.00, 0.00) -181: torsion ( 0.145, 0.220, -0.431) ( 0.145, 0.220, -0.431) ( 0.00, 0.00, 0.00) -181: oop ( -0.410, -0.742, 1.739) ( -0.325, -0.588, 1.376) ( 3.49, 11.48, 20.89) -181: vdw ( -4.309, -6.669, -2.520) ( -4.309, -6.669, -2.520) ( 0.00, 0.00, 0.00) -181: electro ( 1.620, 13.118, 3.437) ( 1.620, 13.118, 3.437) ( 0.00, 0.00, 0.00) -181: 7 ( -1.084, -2.080, 4.678) ( -0.929, -1.820, 4.094) (14.27, 12.52, 12.48) -181: bond ( 17.866, -2.904, 4.744) ( 17.871, -2.899, 4.745) ( 0.03, 0.18, 0.03) -181: angle ( -8.512, -0.397, -1.184) ( -8.510, -0.396, -1.183) ( 0.02, 0.07, 0.06) -181: strbnd ( 0.437, -1.121, -0.832) ( 0.437, -1.122, -0.833) ( 0.02, 0.06, 0.02) -181: torsion ( -1.314, -1.588, 4.757) ( -1.314, -1.588, 4.757) ( 0.00, 0.00, 0.01) -181: oop ( -0.890, -1.592, 3.617) ( -0.742, -1.338, 3.031) (13.16, 15.96, 16.21) -181: vdw ( 1.892, 2.121, 0.955) ( 1.893, 2.121, 0.955) ( 0.01, 0.00, 0.00) -181: electro (-10.563, 3.402, -7.378) (-10.563, 3.402, -7.378) ( 0.00, 0.00, 0.00) -181: 8 ( 0.362, 0.876, -1.744) ( 0.339, 0.818, -1.626) ( 0.81, 5.07, 6.74) -181: bond ( -1.088, 0.983, 0.272) ( -1.086, 0.985, 0.272) ( 0.24, 0.21, 0.00) -181: angle ( -1.860, -1.398, -2.356) ( -1.859, -1.398, -2.356) ( 0.02, 0.02, 0.01) -181: strbnd ( -0.431, 2.009, 1.109) ( -0.431, 2.009, 1.109) ( 0.00, 0.00, 0.00) -181: torsion ( 0.185, 0.569, -1.322) ( 0.185, 0.569, -1.322) ( 0.00, 0.00, 0.01) -181: oop ( 0.183, 0.439, -0.858) ( 0.158, 0.378, -0.741) ( 0.46, 2.64, 10.05) -181: vdw ( 1.404, 2.236, 1.130) ( 1.404, 2.236, 1.130) ( 0.00, 0.00, 0.00) -181: electro ( 1.969, -3.962, 0.282) ( 1.969, -3.962, 0.282) ( 0.00, 0.00, 0.00) -181: 9 ( -0.244, 0.022, -1.499) ( 0.767, 0.942, -1.037) (24.71, 1.98, 30.81) -181: bond ( -7.812, -8.638, -5.588) ( -7.808, -8.633, -5.586) ( 0.05, 0.05, 0.04) -181: angle ( 12.778, 11.374, 19.741) ( 12.780, 11.376, 19.743) ( 0.02, 0.02, 0.01) -181: strbnd ( 4.362, 3.842, -7.340) ( 4.361, 3.842, -7.341) ( 0.02, 0.02, 0.01) -181: torsion ( -1.339, -2.456, -4.051) ( -1.339, -2.456, -4.051) ( 0.00, 0.00, 0.00) -181: oop ( -4.053, -4.498, -2.741) ( -3.047, -3.584, -2.283) (24.82, 20.32, 16.71) -181: vdw ( 0.230, 3.142, 1.240) ( 0.230, 3.143, 1.240) ( 0.00, 0.00, 0.00) -181: electro ( -4.410, -2.746, -2.761) ( -4.410, -2.746, -2.761) ( 0.00, 0.00, 0.00) -181: 10 ( -2.185, -5.140, -3.398) ( -2.240, -4.992, -3.264) ( 2.50, 2.89, 3.97) -181: bond ( -0.630, 1.775, 12.572) ( -0.627, 1.778, 12.577) ( 0.18, 0.16, 0.04) -181: angle ( 6.045, 0.014, -16.923) ( 6.048, 0.016, -16.921) ( 0.04, 0.00, 0.01) -181: strbnd ( -7.393, -1.780, -1.355) ( -7.394, -1.782, -1.356) ( 0.01, 0.08, 0.05) -181: torsion ( -2.978, 1.047, -0.463) ( -2.978, 1.047, -0.463) ( 0.00, 0.00, 0.00) -181: oop ( -0.874, -2.291, -1.521) ( -0.933, -2.145, -1.392) ( 5.17, 6.34, 8.45) -181: vdw ( 2.417, 3.304, 0.233) ( 2.417, 3.304, 0.233) ( 0.00, 0.00, 0.00) -181: electro ( 1.227, -7.208, 4.059) ( 1.227, -7.208, 4.059) ( 0.00, 0.00, 0.00) -181: 11 ( 3.745, 17.929, 6.367) ( 4.378, 17.893, 6.474) (16.89, 0.20, 1.69) -181: bond ( 10.742, 6.592, -1.930) ( 10.747, 6.594, -1.926) ( 0.05, 0.02, 0.18) -181: angle ( -4.937, -17.076, 7.817) ( -4.936, -17.075, 7.819) ( 0.04, 0.01, 0.03) -181: strbnd ( -1.830, -0.656, 3.895) ( -1.830, -0.657, 3.894) ( 0.03, 0.03, 0.01) -181: torsion ( 5.606, 14.261, -6.736) ( 5.606, 14.261, -6.736) ( 0.00, 0.00, 0.00) -181: oop ( -1.916, 3.215, 0.391) ( -1.291, 3.177, 0.494) (32.66, 1.18, 4.02) -181: vdw ( -1.251, 1.961, 1.619) ( -1.251, 1.961, 1.619) ( 0.01, 0.00, 0.00) -181: electro ( -2.668, 9.632, 1.310) ( -2.668, 9.632, 1.309) ( 0.00, 0.00, 0.00) -181: 12 ( -0.015, -0.043, -0.016) ( -0.014, -0.042, -0.013) ( 0.00, 0.01, 0.00) -181: bond ( -0.064, -0.227, -0.383) ( -0.063, -0.226, -0.380) ( 0.00, 0.02, 0.10) -181: angle ( -5.122, -0.874, 1.372) ( -5.121, -0.873, 1.372) ( 0.01, 0.03, 0.01) -181: strbnd ( 0.712, 0.432, 0.989) ( 0.712, 0.432, 0.989) ( 0.00, 0.00, 0.00) -181: torsion ( 0.289, -0.711, 0.374) ( 0.289, -0.711, 0.374) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.169, 1.337, -2.368) ( 4.169, 1.337, -2.368) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 13 ( 0.009, -0.036, -0.036) ( 0.011, -0.034, -0.035) ( 0.00, 0.01, 0.00) -181: bond ( 7.080, -17.260, 8.482) ( 7.081, -17.259, 8.482) ( 0.02, 0.01, 0.00) -181: angle ( -5.148, 2.623, -1.308) ( -5.148, 2.624, -1.307) ( 0.00, 0.03, 0.05) -181: strbnd ( -0.387, 6.300, -1.373) ( -0.387, 6.299, -1.373) ( 0.00, 0.01, 0.00) -181: torsion ( 0.837, 0.450, 0.871) ( 0.837, 0.450, 0.871) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.152, 6.289, -6.678) ( -2.152, 6.289, -6.677) ( 0.01, 0.00, 0.00) -181: electro ( -0.220, 1.563, -0.030) ( -0.220, 1.563, -0.030) ( 0.00, 0.00, 0.00) -181: 14 ( 0.757, -0.748, 0.385) ( -3.436, -5.579, -1.228) (317.23, 361.26, 62.00) -181: bond ( 1.728, 7.650, -26.617) ( 1.731, 7.651, -26.606) ( 0.18, 0.02, 0.04) -181: angle (-12.444, -3.256, -6.802) (-12.443, -3.255, -6.800) ( 0.01, 0.03, 0.03) -181: strbnd ( -0.283, -8.072, 23.375) ( -0.284, -8.072, 23.374) ( 0.01, 0.00, 0.01) -181: torsion ( -1.040, -7.523, 2.789) ( -1.040, -7.523, 2.789) ( 0.01, 0.00, 0.00) -181: oop ( 13.584, 16.275, 6.445) ( 9.386, 11.441, 4.821) (30.90, 29.70, 25.21) -181: vdw ( -7.544, -1.421, 3.983) ( -7.544, -1.421, 3.983) ( 0.00, 0.00, 0.00) -181: electro ( 6.757, -4.401, -2.789) ( 6.757, -4.401, -2.789) ( 0.00, 0.00, 0.00) -181: 15 ( 0.005, 0.033, -0.033) ( 0.006, 0.036, -0.032) ( 0.00, 0.01, 0.00) -181: bond ( -0.124, -3.231, -0.971) ( -0.124, -3.228, -0.971) ( 0.00, 0.10, 0.03) -181: angle ( 4.975, 0.074, -0.882) ( 4.976, 0.074, -0.882) ( 0.01, 0.00, 0.04) -181: strbnd ( -1.156, 1.633, -0.157) ( -1.156, 1.633, -0.157) ( 0.00, 0.00, 0.00) -181: torsion ( -0.003, -0.118, 0.391) ( -0.003, -0.118, 0.391) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.688, 1.674, 1.586) ( -3.688, 1.674, 1.586) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 16 ( -2.859, -3.548, -1.151) ( -0.202, -0.378, -0.176) (92.93, 89.34, 84.72) -181: bond ( -4.283, -2.663, 20.496) ( -4.282, -2.663, 20.505) ( 0.01, 0.00, 0.05) -181: angle ( -0.168, 2.881, 0.339) ( -0.168, 2.882, 0.339) ( 0.01, 0.01, 0.00) -181: strbnd ( 4.201, 1.886, -19.314) ( 4.201, 1.886, -19.314) ( 0.00, 0.01, 0.00) -181: torsion ( 1.428, 2.859, 0.669) ( 1.428, 2.859, 0.669) ( 0.00, 0.00, 0.00) -181: oop ( -7.000, -8.683, -2.589) ( -4.344, -5.513, -1.623) (37.94, 36.51, 37.31) -181: vdw ( -3.415, -0.431, 2.105) ( -3.415, -0.431, 2.105) ( 0.00, 0.00, 0.00) -181: electro ( 6.378, 0.602, -2.858) ( 6.378, 0.602, -2.858) ( 0.00, 0.00, 0.00) -181: 17 ( 0.002, 0.044, -0.035) ( 0.007, 0.048, -0.031) ( 0.00, 0.02, 0.02) -181: bond ( -7.091, 2.130, -1.977) ( -7.088, 2.132, -1.974) ( 0.05, 0.14, 0.17) -181: angle ( 4.462, 8.345, -1.889) ( 4.464, 8.347, -1.887) ( 0.04, 0.02, 0.09) -181: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) -181: torsion ( -1.315, -0.128, -0.321) ( -1.315, -0.128, -0.321) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) -181: electro ( 0.078, -3.732, 1.907) ( 0.078, -3.732, 1.907) ( 0.00, 0.00, 0.00) -181: 18 ( 1.407, -7.885, -2.678) ( 1.645, -7.234, -2.828) (16.96, 8.25, 5.60) -181: bond ( 2.690, -5.259, -9.175) ( 2.694, -5.255, -9.171) ( 0.14, 0.07, 0.05) -181: angle ( 0.459, 8.749, 5.203) ( 0.461, 8.751, 5.206) ( 0.09, 0.02, 0.04) -181: strbnd ( 3.654, -2.284, -2.072) ( 3.653, -2.285, -2.073) ( 0.03, 0.02, 0.02) -181: torsion ( 2.895, -5.723, 2.052) ( 2.895, -5.723, 2.052) ( 0.00, 0.00, 0.00) -181: oop ( -1.124, -3.995, 0.695) ( -0.890, -3.350, 0.539) (20.81, 16.16, 10.85) -181: vdw ( 0.057, -1.642, 0.671) ( 0.057, -1.642, 0.671) ( 0.00, 0.00, 0.00) -181: electro ( -7.224, 2.269, -0.051) ( -7.224, 2.269, -0.051) ( 0.00, 0.00, 0.00) -181: 19 ( 0.014, -0.054, 0.035) ( 0.020, -0.048, 0.040) ( 0.01, 0.03, 0.02) -181: bond ( -4.572, 7.582, 9.251) ( -4.568, 7.586, 9.256) ( 0.10, 0.06, 0.05) -181: angle ( 4.311, -10.172, -3.123) ( 4.312, -10.170, -3.121) ( 0.04, 0.02, 0.06) -181: strbnd ( -2.161, 2.017, 1.879) ( -2.161, 2.016, 1.878) ( 0.02, 0.03, 0.04) -181: torsion ( -0.707, -0.056, -0.329) ( -0.707, -0.056, -0.328) ( 0.00, 0.00, 0.00) +179: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) +179: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) +179: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) +179: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) +179: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) +179: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) +179: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) +179: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) +179: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) +179: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) +179: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) +179: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) +179: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) +179: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) +179: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) +179: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) +179: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) +179: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) +179: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) +179: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) +179: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) +179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: 45 ( 6.016, 7.613, 2.296) ( 6.018, 7.618, 2.287) ( 0.03, 0.06, 0.41) +179: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) +179: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) +179: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) +179: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) +181: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.144, 0.575, -7.644) ( 3.144, 0.575, -7.644) ( 0.00, 0.00, 0.00) +181: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( 0.055, 0.023, -0.083) ( 0.061, 0.028, -0.077) ( 0.03, 0.01, 0.05) -181: bond ( -7.858, -5.077, -5.109) ( -7.854, -5.072, -5.105) ( 0.05, 0.09, 0.09) -181: angle ( 6.358, 2.036, 6.266) ( 6.360, 2.038, 6.268) ( 0.03, 0.09, 0.03) -181: strbnd ( -2.171, -0.422, -1.231) ( -2.172, -0.423, -1.232) ( 0.04, 0.02, 0.05) -181: torsion ( 0.971, -0.883, -0.568) ( 0.971, -0.883, -0.568) ( 0.00, 0.00, 0.00) +181: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) +181: bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) +181: angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) +181: strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) +181: torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) 181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.756, 4.369, 0.559) ( 2.756, 4.369, 0.559) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 21 ( -0.137, -0.079, 0.370) ( -1.098, -0.257, 1.165) (13.13, 1.41, 29.42) -181: bond ( -7.303, 18.452, -4.755) ( -7.301, 18.461, -4.751) ( 0.03, 0.05, 0.10) -181: angle ( 11.493, -17.158, 1.980) ( 11.494, -17.156, 1.981) ( 0.01, 0.01, 0.07) -181: strbnd ( -4.739, 3.053, -5.420) ( -4.739, 3.052, -5.421) ( 0.01, 0.04, 0.02) -181: torsion ( -2.717, 0.003, 3.882) ( -2.716, 0.003, 3.882) ( 0.00, 0.00, 0.00) -181: oop ( 5.247, 1.013, -4.389) ( 4.282, 0.825, -3.599) (18.39, 18.57, 18.00) -181: vdw ( -2.898, -4.553, 6.605) ( -2.898, -4.553, 6.605) ( 0.00, 0.00, 0.00) -181: electro ( 0.780, -0.889, 2.467) ( 0.780, -0.889, 2.467) ( 0.00, 0.00, 0.00) -181: 22 ( -0.007, -0.027, 0.080) ( -0.006, -0.025, 0.082) ( 0.00, 0.00, 0.02) -181: bond ( 0.328, -2.247, -3.859) ( 0.328, -2.246, -3.857) ( 0.00, 0.04, 0.06) -181: angle ( -0.121, 1.446, -0.853) ( -0.120, 1.446, -0.853) ( 0.01, 0.03, 0.01) -181: strbnd ( 0.002, 0.481, 0.353) ( 0.002, 0.481, 0.353) ( 0.00, 0.00, 0.00) -181: torsion ( -2.347, -0.316, -0.016) ( -2.347, -0.316, -0.016) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( -0.191, -0.011, 0.189) ( 0.002, 0.035, 0.026) ( 3.69, 0.05, 3.08) -181: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) -181: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) -181: strbnd ( 2.977, 2.363, 3.838) ( 2.977, 2.363, 3.837) ( 0.00, 0.00, 0.00) -181: torsion ( 0.013, 0.016, -0.011) ( 0.013, 0.016, -0.011) ( 0.00, 0.00, 0.00) -181: oop ( -1.579, -0.309, 1.374) ( -1.388, -0.270, 1.208) (12.09, 1.23, 12.08) -181: vdw ( 1.642, -3.834, 1.605) ( 1.642, -3.834, 1.605) ( 0.00, 0.00, 0.00) -181: electro ( 4.057, -0.227, -0.032) ( 4.057, -0.227, -0.032) ( 0.00, 0.00, 0.00) -181: 24 ( 0.004, 0.003, -0.053) ( 0.005, 0.004, -0.052) ( 0.00, 0.00, 0.01) -181: bond ( -1.196, 1.182, -0.827) ( -1.194, 1.183, -0.827) ( 0.12, 0.11, 0.05) -181: angle ( -1.332, -1.852, -0.728) ( -1.331, -1.852, -0.727) ( 0.02, 0.02, 0.03) -181: strbnd ( 0.241, -1.027, 0.189) ( 0.241, -1.026, 0.189) ( 0.00, 0.00, 0.00) -181: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) -181: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) -181: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) -181: strbnd ( -0.046, 0.131, -0.817) ( -0.046, 0.131, -0.817) ( 0.00, 0.00, 0.00) -181: torsion ( 0.070, -0.086, -0.017) ( 0.070, -0.086, -0.017) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.476, 1.704, 1.748) ( 3.476, 1.704, 1.748) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 ( 0.017, 0.031, -0.062) ( 0.018, 0.032, -0.060) ( 0.00, 0.00, 0.01) -181: bond ( 0.799, -1.340, -1.580) ( 0.799, -1.338, -1.578) ( 0.04, 0.09, 0.11) -181: angle ( -3.338, -0.613, -1.171) ( -3.337, -0.613, -1.171) ( 0.01, 0.02, 0.02) -181: strbnd ( -0.745, 0.134, 0.227) ( -0.745, 0.134, 0.227) ( 0.00, 0.00, 0.00) -181: torsion ( 0.007, -0.067, 0.060) ( 0.007, -0.067, 0.060) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.293, 1.916, 2.401) ( 3.293, 1.916, 2.401) ( 0.00, 0.00, 0.00) +181: vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 27 ( -0.029, -0.013, -0.016) ( -0.027, -0.011, -0.015) ( 0.01, 0.00, 0.00) -181: bond ( -1.391, 1.340, -0.747) ( -1.389, 1.342, -0.747) ( 0.11, 0.11, 0.03) -181: angle ( -1.015, 0.530, 2.839) ( -1.015, 0.530, 2.840) ( 0.02, 0.01, 0.02) -181: strbnd ( 0.553, -0.368, 1.021) ( 0.553, -0.368, 1.021) ( 0.00, 0.00, 0.00) -181: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) +181: 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) +181: bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) +181: angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) +181: strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) +181: torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) -181: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) -181: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) -181: strbnd ( -0.799, 0.069, 0.229) ( -0.799, 0.069, 0.229) ( 0.00, 0.00, 0.00) -181: torsion ( -0.012, 0.069, -0.059) ( -0.012, 0.069, -0.059) ( 0.00, 0.00, 0.00) +181: 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) +181: bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) +181: angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) +181: strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) +181: torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.371, -3.136, -3.182) ( 2.371, -3.135, -3.182) ( 0.00, 0.00, 0.00) +181: vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 29 ( -0.014, -0.055, -0.036) ( -0.012, -0.054, -0.034) ( 0.00, 0.01, 0.01) -181: bond ( -1.198, -1.403, 1.700) ( -1.197, -1.402, 1.701) ( 0.06, 0.08, 0.09) -181: angle ( -1.824, 2.897, 1.105) ( -1.823, 2.897, 1.105) ( 0.02, 0.01, 0.02) -181: strbnd ( 0.202, 1.021, -0.133) ( 0.202, 1.021, -0.133) ( 0.00, 0.00, 0.00) -181: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) +181: 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) +181: bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) +181: angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) +181: strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) +181: torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 30 ( -0.010, 0.057, 0.047) ( -0.010, 0.062, 0.047) ( 0.00, 0.03, 0.00) -181: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) -181: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) -181: strbnd ( 0.382, -1.272, 0.256) ( 0.382, -1.272, 0.256) ( 0.00, 0.00, 0.00) -181: torsion ( 0.882, 0.111, -0.766) ( 0.882, 0.111, -0.766) ( 0.01, 0.00, 0.00) +181: 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) +181: bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) +181: angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) +181: strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) +181: torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.106, 0.075, 0.091) ( 0.106, 0.075, 0.091) ( 0.00, 0.00, 0.00) -181: electro ( -9.620, -2.911, -9.600) ( -9.620, -2.911, -9.600) ( 0.00, 0.00, 0.00) -181: 31 ( 0.125, 0.139, 0.019) ( 0.600, 0.242, -0.362) ( 5.95, 1.43, 0.73) -181: bond ( -0.691, -2.922, -1.578) ( -0.691, -2.915, -1.576) ( 0.03, 0.24, 0.13) -181: angle (-11.279, 8.740, -11.218) (-11.279, 8.740, -11.218) ( 0.00, 0.00, 0.00) -181: strbnd ( -0.400, 0.562, -0.346) ( -0.400, 0.562, -0.346) ( 0.00, 0.01, 0.00) -181: torsion ( 0.247, 0.012, -0.130) ( 0.247, 0.012, -0.130) ( 0.00, 0.00, 0.00) -181: oop ( -2.089, -0.433, 1.715) ( -1.615, -0.338, 1.332) (22.71, 4.11, 22.34) -181: vdw ( 1.193, -3.724, 0.966) ( 1.193, -3.724, 0.966) ( 0.00, 0.00, 0.00) -181: electro ( 13.145, -2.096, 10.610) ( 13.145, -2.096, 10.610) ( 0.00, 0.00, 0.00) -181: ok 32 # gradients -181: ok 33 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- -181: 1 ( -0.009, 0.002, -0.005) ( -0.001, 0.005, 0.001) ( 0.01, 0.00, 0.00) -181: bond ( 9.838, -1.834, 0.007) ( 9.844, -1.832, 0.011) ( 0.07, 0.10, 0.00) -181: angle ( 6.646, -1.255, -0.018) ( 6.648, -1.254, -0.017) ( 0.03, 0.05, 0.00) -181: strbnd ( -3.095, 0.579, 0.001) ( -3.095, 0.579, 0.001) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, 0.001, -0.002) ( 0.001, 0.002, -0.002) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -181: vdw (-12.705, 2.379, 0.009) (-12.705, 2.379, 0.009) ( 0.00, 0.00, 0.00) -181: electro ( -0.694, 0.130, 0.001) ( -0.694, 0.130, 0.001) ( 0.00, 0.00, 0.00) -181: 2 ( -0.094, -0.071, -0.108) ( -0.084, -0.054, -0.110) ( 0.09, 0.12, 0.02) -181: bond ( 15.243, -7.110, -6.312) ( 15.248, -7.108, -6.308) ( 0.04, 0.03, 0.07) -181: angle ( -4.881, -0.262, -1.754) ( -4.879, -0.261, -1.753) ( 0.04, 0.02, 0.09) -181: strbnd ( -1.609, 1.725, 2.154) ( -1.609, 1.725, 2.154) ( 0.01, 0.00, 0.01) -181: torsion ( 0.015, 0.078, -0.054) ( 0.015, 0.079, -0.054) ( 0.00, 0.01, 0.00) -181: oop ( -0.015, -0.078, 0.052) ( -0.012, -0.066, 0.044) ( 0.00, 0.10, 0.04) -181: vdw ( -8.822, 6.095, 6.582) ( -8.822, 6.095, 6.582) ( 0.00, 0.00, 0.00) -181: electro ( -0.025, -0.518, -0.776) ( -0.025, -0.518, -0.776) ( 0.00, 0.00, 0.00) -181: 3 ( 0.182, -0.012, -0.057) ( 0.183, -0.039, -0.032) ( 0.02, 0.03, 0.15) -181: bond ( 0.609, -8.879, -13.408) ( 0.614, -8.877, -13.405) ( 0.30, 0.02, 0.03) -181: angle ( -7.772, 3.135, 2.969) ( -7.770, 3.136, 2.970) ( 0.02, 0.03, 0.05) -181: strbnd ( 2.453, -0.620, -0.234) ( 2.453, -0.620, -0.235) ( 0.01, 0.01, 0.01) -181: torsion ( -0.243, 0.162, 0.098) ( -0.243, 0.163, 0.098) ( 0.00, 0.01, 0.00) -181: oop ( 0.034, 0.181, -0.121) ( 0.028, 0.151, -0.101) ( 0.02, 0.55, 0.25) -181: vdw ( 4.751, 6.373, 11.116) ( 4.751, 6.373, 11.116) ( 0.00, 0.00, 0.00) -181: electro ( 0.350, -0.364, -0.476) ( 0.350, -0.364, -0.476) ( 0.00, 0.00, 0.00) -181: 4 ( -0.195, 0.032, 0.015) ( -0.188, 0.037, 0.020) ( 0.13, 0.02, 0.01) -181: bond ( -7.919, 1.496, 0.029) ( -7.915, 1.498, 0.032) ( 0.06, 0.11, 0.01) -181: angle ( 7.321, -1.377, -0.013) ( 7.323, -1.376, -0.012) ( 0.03, 0.07, 0.00) -181: strbnd ( -7.154, 1.339, 0.000) ( -7.155, 1.339, 0.000) ( 0.00, 0.00, 0.00) -181: torsion ( -0.002, -0.005, 0.001) ( -0.002, -0.004, 0.002) ( 0.00, 0.00, 0.00) -181: oop ( -0.001, -0.007, 0.004) ( -0.001, -0.005, 0.003) ( 0.00, 0.00, 0.00) -181: vdw ( 7.561, -1.415, -0.006) ( 7.562, -1.415, -0.006) ( 0.00, 0.00, 0.00) +181: vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 5 ( 0.098, -0.057, -0.028) ( 0.109, -0.026, -0.041) ( 0.11, 0.18, 0.04) -181: bond ( 3.740, 8.034, 13.340) ( 3.745, 8.036, 13.343) ( 0.13, 0.02, 0.03) -181: angle ( -8.410, -0.116, -2.962) ( -8.408, -0.115, -2.960) ( 0.02, 0.01, 0.05) -181: strbnd ( 2.516, -0.308, 0.233) ( 2.515, -0.309, 0.233) ( 0.01, 0.00, 0.01) -181: torsion ( -0.284, -0.056, -0.104) ( -0.284, -0.055, -0.103) ( 0.00, 0.00, 0.00) -181: oop ( -0.031, -0.165, 0.109) ( -0.025, -0.137, 0.091) ( 0.02, 0.46, 0.20) -181: vdw ( 2.108, -7.659, -11.120) ( 2.108, -7.659, -11.120) ( 0.00, 0.00, 0.00) -181: electro ( 0.459, 0.213, 0.476) ( 0.459, 0.213, 0.476) ( 0.00, 0.00, 0.00) -181: 6 ( -0.017, 0.039, 0.055) ( -0.012, 0.031, 0.069) ( 0.01, 0.03, 0.08) -181: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) -181: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) -181: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) +183: 1 ( 1.436, 0.635, -0.080) ( 1.441, 0.640, -0.074) ( 0.35, 0.34, 0.05) +183: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) +183: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) +183: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) +183: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) +183: electro ( -0.156, -0.125, -0.039) ( -0.156, -0.125, -0.039) ( 0.00, 0.00, 0.00) +183: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) +183: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) +183: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) +183: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) +183: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) +183: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) +183: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) +183: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) +183: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 4 ( 1.512, 0.156, -0.055) ( 1.517, 0.176, 0.019) ( 0.34, 0.31, 0.40) +183: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) +183: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) +183: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) +183: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) +183: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) +183: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) +183: electro ( 0.063, 0.099, 0.121) ( 0.063, 0.099, 0.121) ( 0.00, 0.00, 0.00) +183: 5 ( -8.945, 4.312, -0.274) ( -8.934, 4.277, -0.481) ( 0.12, 0.80, 5.66) +183: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) +183: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) +183: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) +183: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) +183: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) +183: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) +183: electro ( 0.355, 0.083, -0.040) ( 0.355, 0.083, -0.040) ( 0.00, 0.00, 0.00) +183: 6 ( 8.712, -4.725, 1.481) ( 8.721, -4.712, 1.502) ( 0.11, 0.28, 1.43) +183: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) +183: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) +183: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) 179: oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) 179: vdw ( 0.608, -1.936, -0.168) ( 0.608, -1.936, -0.168) ( 0.00, 0.00, 0.00) 179: electro ( -2.535, 0.041, 0.419) ( -2.535, 0.041, 0.419) ( 0.00, 0.00, 0.00) @@ -57008,7 +59443,7 @@ 179: angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) 179: strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) 179: torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 49 ( 5.085, 1.582, 9.404) ( 5.086, 1.583, 9.406) ( 0.02, 0.07, 0.02) @@ -57024,240 +59459,105 @@ 179: angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) 179: strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) 179: torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 51 ( 12.057, 2.405, -2.800) ( 12.060, 2.406, -2.799) ( 0.02, 0.02, 0.03) 179: bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) -181: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) -181: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) -181: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) -181: electro ( 0.165, 0.492, 0.776) ( 0.165, 0.492, 0.776) ( 0.00, 0.00, 0.00) -181: 7 ( 0.083, 0.029, -0.027) ( 0.090, 0.034, -0.024) ( 0.06, 0.02, 0.01) -181: bond ( -5.715, 1.120, -0.030) ( -5.710, 1.124, -0.028) ( 0.08, 0.35, 0.00) -181: angle ( -3.925, 0.733, 0.006) ( -3.923, 0.734, 0.007) ( 0.05, 0.10, 0.00) -181: strbnd ( 10.212, -1.917, -0.002) ( 10.212, -1.917, -0.002) ( 0.00, 0.01, 0.00) -181: torsion ( -0.000, -0.001, 0.000) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.489, 0.094, -0.002) ( -0.488, 0.094, -0.002) ( 0.01, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 8 ( -0.096, 0.024, -0.020) ( -0.089, 0.030, -0.017) ( 0.07, 0.01, 0.01) -181: bond ( -3.483, -12.638, 7.907) ( -3.478, -12.633, 7.908) ( 0.16, 0.03, 0.02) -181: angle ( 3.798, 0.832, -0.921) ( 3.800, 0.834, -0.921) ( 0.04, 0.11, 0.04) -181: strbnd ( 1.060, -1.300, 0.656) ( 1.060, -1.300, 0.656) ( 0.02, 0.01, 0.00) -181: torsion ( 0.019, 0.099, 0.166) ( 0.019, 0.099, 0.167) ( 0.00, 0.00, 0.02) -181: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( -1.505, 14.542, -8.739) ( -1.505, 14.542, -8.739) ( 0.01, 0.00, 0.00) -181: electro ( 0.016, -1.510, 0.914) ( 0.016, -1.510, 0.914) ( 0.00, 0.00, 0.00) -181: 9 ( -0.010, -0.087, 0.031) ( -0.003, -0.081, 0.034) ( 0.01, 0.05, 0.01) -181: bond ( -2.492, -7.482, 4.725) ( -2.486, -7.478, 4.727) ( 0.23, 0.05, 0.03) -181: angle ( -4.105, -3.933, 2.798) ( -4.103, -3.931, 2.798) ( 0.04, 0.03, 0.02) -181: strbnd ( -4.222, 0.031, 0.453) ( -4.222, 0.031, 0.453) ( 0.01, 0.00, 0.00) -181: torsion ( -0.000, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 10.835, 10.954, -7.728) ( 10.835, 10.954, -7.728) ( 0.00, 0.00, 0.00) -181: electro ( -0.025, 0.347, -0.209) ( -0.025, 0.347, -0.209) ( 0.00, 0.00, 0.00) -181: 10 ( -0.018, -0.003, 0.005) ( -0.014, 0.002, 0.008) ( 0.01, 0.00, 0.00) -181: bond (-13.181, 2.472, 0.003) (-13.178, 2.476, 0.004) ( 0.02, 0.16, 0.00) -181: angle ( 8.282, -1.555, -0.003) ( 8.284, -1.555, -0.003) ( 0.02, 0.02, 0.00) -181: strbnd ( 0.147, -0.037, 0.005) ( 0.147, -0.037, 0.006) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 8.264, -1.546, -0.006) ( 8.265, -1.546, -0.006) ( 0.00, 0.00, 0.00) -181: electro ( -3.532, 0.661, 0.003) ( -3.532, 0.661, 0.003) ( 0.00, 0.00, 0.00) -181: 11 ( -0.084, 0.070, -0.048) ( -0.077, 0.076, -0.045) ( 0.06, 0.04, 0.02) -181: bond ( 0.276, 7.851, -4.706) ( 0.282, 7.855, -4.705) ( 0.16, 0.05, 0.03) -181: angle ( -2.425, 5.161, -2.800) ( -2.424, 5.163, -2.800) ( 0.07, 0.03, 0.02) -181: strbnd ( -3.937, 1.510, -0.456) ( -3.938, 1.510, -0.456) ( 0.01, 0.01, 0.00) -181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.006) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.002, -0.003) ( -0.000, -0.001, -0.002) ( 0.00, 0.00, 0.00) -181: vdw ( 6.153, -14.132, 7.716) ( 6.153, -14.132, 7.716) ( 0.00, 0.00, 0.00) -181: electro ( -0.149, -0.315, 0.209) ( -0.149, -0.315, 0.209) ( 0.00, 0.00, 0.00) -181: 12 ( 0.047, -0.083, 0.059) ( 0.054, -0.077, 0.061) ( 0.03, 0.04, 0.02) -181: bond ( 1.440, 12.965, -7.881) ( 1.446, 12.969, -7.880) ( 0.38, 0.03, 0.02) -181: angle ( 3.262, -2.172, 0.925) ( 3.264, -2.171, 0.925) ( 0.05, 0.06, 0.04) -181: strbnd ( 1.447, 0.834, -0.660) ( 1.447, 0.834, -0.660) ( 0.01, 0.01, 0.00) -181: torsion ( -0.018, -0.096, -0.161) ( -0.018, -0.095, -0.160) ( 0.00, 0.00, 0.01) -181: oop ( 0.000, 0.002, 0.003) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -181: vdw ( -6.645, -13.018, 8.747) ( -6.645, -13.018, 8.747) ( 0.00, 0.00, 0.00) -181: electro ( 0.560, 1.403, -0.914) ( 0.560, 1.402, -0.914) ( 0.00, 0.00, 0.00) -181: 13 ( 0.014, 0.029, -0.012) ( 0.016, 0.031, -0.010) ( 0.00, 0.01, 0.00) -181: bond ( 0.532, 0.585, -0.410) ( 0.533, 0.587, -0.409) ( 0.07, 0.10, 0.03) -181: angle ( -1.375, 0.959, -0.417) ( -1.375, 0.959, -0.417) ( 0.03, 0.02, 0.00) -181: strbnd ( -0.291, 0.302, -0.147) ( -0.291, 0.302, -0.147) ( 0.00, 0.00, 0.00) -181: torsion ( -0.002, -0.013, -0.021) ( -0.002, -0.012, -0.021) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.001, -0.001) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 0.782, -2.146, 1.210) ( 0.782, -2.146, 1.210) ( 0.00, 0.00, 0.00) -181: electro ( 0.369, 0.342, -0.225) ( 0.369, 0.342, -0.225) ( 0.00, 0.00, 0.00) -181: 14 ( 0.014, -0.025, 0.027) ( 0.015, -0.022, 0.028) ( 0.00, 0.01, 0.00) -181: bond ( -0.713, 1.410, -0.761) ( -0.713, 1.412, -0.760) ( 0.04, 0.17, 0.05) -181: angle ( -1.054, -0.355, 0.329) ( -1.053, -0.355, 0.329) ( 0.06, 0.00, 0.00) -181: strbnd ( 0.385, 0.200, -0.162) ( 0.385, 0.200, -0.162) ( 0.00, 0.00, 0.00) -181: torsion ( 0.001, 0.005, 0.009) ( 0.001, 0.006, 0.009) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.575, -0.404, 0.175) ( 0.575, -0.404, 0.175) ( 0.00, 0.00, 0.00) -181: electro ( 0.821, -0.881, 0.436) ( 0.821, -0.881, 0.436) ( 0.00, 0.00, 0.00) -181: 15 ( -0.046, -0.018, 0.011) ( -0.038, -0.002, 0.010) ( 0.03, 0.03, 0.00) -181: bond ( -7.125, -4.896, -9.263) ( -7.121, -4.892, -9.259) ( 0.06, 0.09, 0.05) -181: angle ( 6.393, 2.270, 5.666) ( 6.394, 2.272, 5.667) ( 0.03, 0.07, 0.03) -181: strbnd ( 0.273, -0.725, -1.181) ( 0.272, -0.726, -1.182) ( 0.02, 0.04, 0.08) -181: torsion ( 1.289, -0.354, -0.774) ( 1.289, -0.353, -0.774) ( 0.00, 0.00, 0.00) -181: oop ( -0.010, -0.056, 0.038) ( -0.009, -0.047, 0.031) ( 0.00, 0.05, 0.02) -181: vdw ( -0.361, 3.610, 5.432) ( -0.361, 3.610, 5.432) ( 0.00, 0.00, 0.00) -181: electro ( -0.503, 0.134, 0.095) ( -0.503, 0.134, 0.095) ( 0.00, 0.00, 0.00) -181: 16 ( 0.036, -0.004, 0.009) ( 0.041, -0.003, 0.010) ( 0.02, 0.00, 0.00) -181: bond ( -1.105, 0.206, 0.001) ( -1.100, 0.206, 0.001) ( 0.41, 0.00, 0.00) -181: angle ( 0.001, 0.005, 0.007) ( 0.001, 0.005, 0.007) ( 0.00, 0.00, 0.00) -181: strbnd ( 3.048, -0.570, -0.001) ( 3.048, -0.570, -0.001) ( 0.00, 0.00, 0.00) -181: torsion ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.001, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.498, 0.093, 0.000) ( -0.498, 0.093, 0.001) ( 0.00, 0.00, 0.00) -181: electro ( -1.410, 0.264, 0.001) ( -1.410, 0.264, 0.001) ( 0.00, 0.00, 0.00) -181: 17 ( -0.037, 0.047, 0.071) ( -0.035, 0.047, 0.074) ( 0.01, 0.00, 0.02) -181: bond ( -0.132, 0.174, 0.223) ( -0.131, 0.175, 0.225) ( 0.01, 0.03, 0.05) -181: angle ( 1.479, 0.192, 0.711) ( 1.480, 0.192, 0.711) ( 0.05, 0.00, 0.01) -181: strbnd ( 1.315, -1.062, -1.217) ( 1.315, -1.062, -1.217) ( 0.00, 0.00, 0.00) -181: torsion ( -0.011, -0.057, 0.038) ( -0.011, -0.057, 0.038) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, 0.006, -0.004) ( 0.001, 0.005, -0.003) ( 0.00, 0.00, 0.00) -181: vdw ( -4.211, 0.450, -0.614) ( -4.210, 0.450, -0.614) ( 0.00, 0.00, 0.00) -181: electro ( 1.521, 0.344, 0.934) ( 1.521, 0.344, 0.934) ( 0.00, 0.00, 0.00) -181: 18 ( -0.041, 0.022, 0.048) ( -0.037, 0.019, 0.060) ( 0.02, 0.01, 0.05) -181: bond ( -4.885, 7.159, 9.319) ( -4.880, 7.163, 9.323) ( 0.09, 0.06, 0.05) -181: angle ( 5.152, -4.463, -5.651) ( 5.154, -4.462, -5.649) ( 0.04, 0.03, 0.03) -181: strbnd ( 0.516, 0.583, 1.171) ( 0.515, 0.582, 1.170) ( 0.03, 0.04, 0.08) -181: torsion ( 1.334, -0.130, 0.768) ( 1.334, -0.130, 0.768) ( 0.00, 0.00, 0.00) -181: oop ( 0.010, 0.051, -0.034) ( 0.008, 0.042, -0.028) ( 0.00, 0.04, 0.02) -181: vdw ( -1.650, -3.234, -5.431) ( -1.650, -3.234, -5.431) ( 0.01, 0.00, 0.00) -181: electro ( -0.518, 0.057, -0.094) ( -0.518, 0.057, -0.094) ( 0.00, 0.00, 0.00) -181: 19 ( -0.026, -0.013, -0.044) ( -0.024, -0.011, -0.042) ( 0.01, 0.00, 0.01) -181: bond ( -0.161, -0.100, -0.195) ( -0.159, -0.099, -0.193) ( 0.03, 0.01, 0.05) -181: angle ( 1.304, -0.712, -0.711) ( 1.305, -0.712, -0.711) ( 0.04, 0.01, 0.01) -181: strbnd ( 1.615, 0.513, 1.214) ( 1.615, 0.513, 1.214) ( 0.00, 0.00, 0.00) -181: torsion ( 0.011, 0.057, -0.038) ( 0.011, 0.058, -0.038) ( 0.00, 0.00, 0.00) -181: oop ( -0.001, -0.006, 0.004) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -181: vdw ( -4.086, 1.106, 0.619) ( -4.086, 1.106, 0.619) ( 0.00, 0.00, 0.00) -181: electro ( 1.292, -0.870, -0.936) ( 1.292, -0.870, -0.936) ( 0.00, 0.00, 0.00) -181: 20 ( 0.018, -0.043, 0.008) ( 0.019, -0.041, 0.009) ( 0.00, 0.01, 0.00) -181: bond ( 0.288, -0.750, 0.412) ( 0.289, -0.747, 0.413) ( 0.01, 0.20, 0.03) -181: angle ( -1.609, -0.393, 0.414) ( -1.608, -0.393, 0.414) ( 0.04, 0.00, 0.00) -181: strbnd ( -0.388, -0.178, 0.149) ( -0.388, -0.178, 0.149) ( 0.00, 0.00, 0.00) -181: torsion ( 0.002, 0.011, 0.019) ( 0.002, 0.011, 0.019) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 1.503, 1.719, -1.212) ( 1.503, 1.719, -1.212) ( 0.00, 0.00, 0.00) -181: electro ( 0.221, -0.453, 0.225) ( 0.221, -0.453, 0.225) ( 0.00, 0.00, 0.00) -181: 21 ( 0.039, 0.039, -0.040) ( 0.041, 0.040, -0.039) ( 0.01, 0.01, 0.00) -181: bond ( -1.156, -1.042, 0.748) ( -1.154, -1.041, 0.749) ( 0.15, 0.13, 0.05) -181: angle ( -0.862, 0.717, -0.330) ( -0.861, 0.717, -0.330) ( 0.04, 0.02, 0.00) -181: strbnd ( 0.292, -0.327, 0.162) ( 0.292, -0.327, 0.162) ( 0.00, 0.00, 0.00) -181: torsion ( -0.001, -0.004, -0.007) ( -0.001, -0.004, -0.007) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, 0.001, 0.001) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -181: vdw ( 0.682, 0.169, -0.176) ( 0.682, 0.169, -0.176) ( 0.00, 0.00, 0.00) -181: electro ( 1.083, 0.525, -0.437) ( 1.083, 0.525, -0.437) ( 0.00, 0.00, 0.00) -181: 22 ( -0.002, -0.011, 0.010) ( -0.001, -0.009, 0.011) ( 0.00, 0.00, 0.00) -181: bond ( -0.526, 0.784, -0.542) ( -0.525, 0.786, -0.541) ( 0.04, 0.14, 0.05) -181: angle ( 1.195, -1.233, -2.949) ( 1.195, -1.233, -2.949) ( 0.03, 0.02, 0.01) -181: strbnd ( -0.255, -0.588, -0.393) ( -0.255, -0.588, -0.393) ( 0.00, 0.00, 0.00) -181: torsion ( -0.565, -0.064, 0.455) ( -0.565, -0.064, 0.455) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.149, 1.091, 3.440) ( 0.149, 1.091, 3.440) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 23 ( -0.002, -0.011, 0.000) ( -0.001, -0.010, 0.001) ( 0.00, 0.00, 0.00) -181: bond ( -0.710, -0.703, 0.394) ( -0.709, -0.701, 0.395) ( 0.11, 0.10, 0.02) -183: 1 ( 1.985, 1.075, 0.562) ( 1.994, 1.082, 0.564) ( 0.43, 0.62, 0.10) -183: bond ( 5.237, 0.172, 1.390) ( 5.245, 0.178, 1.391) ( 0.15, 0.09, 0.04) -183: angle ( -3.469, 1.277, -0.875) ( -3.468, 1.279, -0.875) ( 0.03, 0.14, 0.01) -183: strbnd ( 1.478, 0.534, 0.407) ( 1.477, 0.533, 0.407) ( 0.04, 0.03, 0.00) -183: torsion ( -0.001, -0.000, 0.002) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.604, -0.435, -0.173) ( -0.604, -0.435, -0.173) ( 0.00, 0.00, 0.00) -183: electro ( -0.656, -0.472, -0.188) ( -0.656, -0.472, -0.188) ( 0.00, 0.00, 0.00) -183: 2 ( -0.035, 0.614, -0.000) ( -0.026, 0.621, 0.002) ( 0.03, 0.42, 0.00) -183: bond ( -4.097, 4.193, -0.946) ( -4.089, 4.199, -0.946) ( 0.20, 0.13, 0.06) -183: angle ( 6.070, -3.235, 1.494) ( 6.071, -3.233, 1.494) ( 0.02, 0.06, 0.02) -183: strbnd ( -2.009, -0.344, -0.542) ( -2.010, -0.344, -0.542) ( 0.03, 0.02, 0.00) -183: torsion ( 0.001, 0.000, -0.005) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.001) ( 0.000, 0.000, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( 0.889, 0.122, 0.242) ( 0.890, 0.124, 0.242) ( 0.13, 0.03, 0.01) -183: bond ( 1.119, 1.704, 0.350) ( 1.120, 1.706, 0.350) ( 0.10, 0.15, 0.00) -183: angle ( 1.146, -0.809, 0.277) ( 1.146, -0.809, 0.277) ( 0.03, 0.02, 0.00) -183: strbnd ( -0.382, -0.759, -0.125) ( -0.382, -0.759, -0.125) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.000, 0.003) ( -0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.717, -0.020, -0.190) ( -0.717, -0.020, -0.190) ( 0.00, 0.00, 0.00) -183: electro ( -0.275, 0.006, -0.072) ( -0.275, 0.006, -0.072) ( 0.00, 0.00, 0.00) -183: 4 ( 0.533, -0.554, 0.119) ( 0.534, -0.551, 0.119) ( 0.07, 0.16, 0.00) -183: bond ( 1.259, -2.407, 0.256) ( 1.260, -2.404, 0.256) ( 0.06, 0.12, 0.00) -183: angle ( 2.423, 1.342, 0.683) ( 2.423, 1.343, 0.683) ( 0.02, 0.01, 0.00) -183: strbnd ( -0.083, 0.405, -0.009) ( -0.083, 0.405, -0.009) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, 0.000, -0.004) ( 0.001, 0.000, -0.004) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.868, -0.122, -0.761) ( -2.868, -0.122, -0.761) ( 0.00, 0.00, 0.00) -183: electro ( -0.198, 0.228, -0.045) ( -0.198, 0.228, -0.045) ( 0.00, 0.00, 0.00) -183: 5 ( -1.377, -1.164, -0.402) ( -1.376, -1.161, -0.402) ( 0.09, 0.26, 0.01) -183: bond ( -0.396, 0.799, -0.079) ( -0.395, 0.802, -0.079) ( 0.03, 0.24, 0.00) -183: angle ( -2.535, -1.318, -0.711) ( -2.535, -1.318, -0.711) ( 0.02, 0.01, 0.00) -183: strbnd ( 0.514, -0.809, 0.110) ( 0.514, -0.809, 0.110) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 0.000, -0.002) ( 0.000, 0.000, -0.002) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.567, -0.187, 0.144) ( 0.567, -0.187, 0.144) ( 0.00, 0.00, 0.00) -183: electro ( 0.472, 0.351, 0.136) ( 0.472, 0.351, 0.136) ( 0.00, 0.00, 0.00) -183: 6 ( -2.292, -0.999, -0.620) ( -2.286, -0.988, -0.619) ( 0.27, 1.07, 0.09) -183: bond ( -3.396, -4.839, -1.050) ( -3.390, -4.829, -1.049) ( 0.15, 0.21, 0.05) -183: angle ( -3.250, 2.439, -0.769) ( -3.249, 2.440, -0.768) ( 0.03, 0.02, 0.06) -183: strbnd ( 0.484, 0.974, 0.159) ( 0.484, 0.974, 0.159) ( 0.00, 0.00, 0.00) -181: angle ( 0.978, -1.990, -1.779) ( 0.979, -1.990, -1.778) ( 0.03, 0.01, 0.03) -181: strbnd ( -0.228, -0.099, -0.703) ( -0.228, -0.099, -0.703) ( 0.00, 0.00, 0.00) -181: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) +181: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) +181: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) +181: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) +181: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) +181: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) +181: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) -181: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) -181: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) -181: strbnd ( -0.899, 0.082, -0.052) ( -0.899, 0.082, -0.052) ( 0.00, 0.00, 0.00) -181: torsion ( -0.011, -0.086, 0.054) ( -0.011, -0.086, 0.054) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.624, 1.552, 3.891) ( 4.624, 1.552, 3.891) ( 0.00, 0.00, 0.00) +181: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) +181: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) +181: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) +181: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) +181: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 25 ( 0.015, 0.029, -0.030) ( 0.017, 0.030, -0.029) ( 0.00, 0.00, 0.00) -181: bond ( -0.752, -0.529, 0.528) ( -0.750, -0.529, 0.529) ( 0.13, 0.05, 0.04) -181: angle ( 1.555, 0.717, 2.924) ( 1.555, 0.718, 2.924) ( 0.02, 0.03, 0.01) -181: strbnd ( -0.027, 0.641, 0.396) ( -0.027, 0.641, 0.396) ( 0.00, 0.00, 0.00) -181: torsion ( -0.505, 0.263, -0.453) ( -0.505, 0.263, -0.453) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.257, -1.063, -3.425) ( -0.257, -1.063, -3.425) ( 0.00, 0.00, 0.00) +181: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) +181: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) +181: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) +181: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) +181: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 26 ( -0.016, -0.001, -0.020) ( -0.014, -0.000, -0.018) ( 0.00, 0.00, 0.00) -181: bond ( 0.867, 0.313, 0.819) ( 0.869, 0.313, 0.821) ( 0.15, 0.01, 0.12) -181: angle ( -3.775, 2.481, 3.047) ( -3.775, 2.482, 3.047) ( 0.01, 0.02, 0.01) -181: strbnd ( -0.869, 0.249, 0.057) ( -0.869, 0.249, 0.057) ( 0.00, 0.00, 0.00) -181: torsion ( 0.019, 0.079, -0.051) ( 0.019, 0.079, -0.051) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.742, -3.123, -3.893) ( 3.742, -3.123, -3.893) ( 0.00, 0.00, 0.00) +181: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) +181: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) +181: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) +181: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) +181: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 27 ( 0.012, -0.017, 0.007) ( 0.013, -0.015, 0.008) ( 0.00, 0.00, 0.00) -181: bond ( -0.401, 0.886, -0.386) ( -0.401, 0.889, -0.385) ( 0.02, 0.22, 0.02) -181: angle ( 1.642, 1.513, 1.782) ( 1.642, 1.513, 1.783) ( 0.02, 0.01, 0.03) -181: strbnd ( -0.174, 0.171, 0.708) ( -0.174, 0.170, 0.708) ( 0.00, 0.00, 0.00) -181: torsion ( -0.590, -0.296, -0.070) ( -0.590, -0.296, -0.070) ( 0.00, 0.00, 0.00) +181: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) +181: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) +181: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) +181: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) +181: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.465, -2.291, -2.028) ( -0.465, -2.291, -2.028) ( 0.00, 0.00, 0.00) +181: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) 181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 34 # gradients -181: ok 35 # energy -181: ---------------------------------------------------------------------------------------- -181: -181: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr -181: -181: -181: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -181: ---------------------------------------------------------------------------------------- +181: 45 ( 6.016, 7.613, 2.296) ( 6.018, 7.618, 2.287) ( 0.03, 0.06, 0.41) +181: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) +181: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) +181: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) +181: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) +183: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) +183: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) +183: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) +183: electro ( 0.032, 0.028, -0.096) ( 0.032, 0.028, -0.096) ( 0.00, 0.00, 0.00) +183: 7 ( -1.422, 0.562, -0.406) ( -1.418, 0.571, -0.376) ( 0.28, 0.47, 1.19) +183: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) +183: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) +183: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) +183: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) +183: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) +183: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) +183: electro ( 0.204, -0.039, 0.041) ( 0.204, -0.039, 0.041) ( 0.00, 0.00, 0.00) +183: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) +183: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) +183: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) +183: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) +183: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) +183: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) +183: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) +183: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) +183: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) +183: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) +183: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) +183: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) +183: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) +183: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) +183: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) +183: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) +183: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) 179: angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) 179: strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) 179: torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 1.856, -3.282, 3.388) ( 1.856, -3.282, 3.388) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 52 ( -7.404, -4.012, -9.315) ( -7.403, -4.011, -9.313) ( 0.02, 0.03, 0.02) @@ -57265,7 +59565,7 @@ 179: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) 179: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) 179: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 53 ( 15.230, -4.611, 1.878) ( 15.245, -4.609, 1.844) ( 0.09, 0.04, 1.78) @@ -57289,7 +59589,7 @@ 179: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) 179: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) 179: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) @@ -57297,279 +59597,105 @@ 179: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) 179: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) 179: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.000, 0.004) ( -0.001, -0.000, 0.004) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( -0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.977, 0.183, 0.792) ( 2.977, 0.183, 0.792) ( 0.00, 0.00, 0.00) -183: electro ( 0.894, 0.243, 0.244) ( 0.894, 0.243, 0.244) ( 0.00, 0.00, 0.00) -183: 7 ( 0.265, 0.865, 0.092) ( 0.269, 0.873, 0.093) ( 0.11, 0.67, 0.01) -183: bond ( 0.245, 0.341, 0.076) ( 0.249, 0.348, 0.077) ( 0.10, 0.26, 0.00) -183: angle ( -0.389, 0.299, -0.100) ( -0.389, 0.299, -0.099) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.646, 0.581, 0.189) ( 0.646, 0.581, 0.189) ( 0.00, 0.00, 0.00) -183: electro ( -0.237, -0.356, -0.074) ( -0.237, -0.356, -0.074) ( 0.00, 0.00, 0.00) -183: ok 4 # gradients -183: ok 5 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/CH3CONH2.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -183: 1 ( 0.639, 0.075, -0.164) ( 0.645, 0.078, -0.160) ( 0.33, 0.02, 0.07) -183: bond ( 4.786, 0.643, -1.120) ( 4.790, 0.648, -1.116) ( 0.08, 0.30, 0.40) -183: angle ( -4.248, -1.205, 2.065) ( -4.246, -1.204, 2.067) ( 0.04, 0.13, 0.09) -183: strbnd ( 1.309, 0.175, -0.296) ( 1.308, 0.175, -0.297) ( 0.05, 0.01, 0.02) -183: torsion ( 0.038, -0.180, 0.270) ( 0.038, -0.180, 0.270) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.019, 0.011) ( -0.000, 0.016, 0.009) ( 0.00, 0.01, 0.00) -183: vdw ( -0.992, 0.534, -0.937) ( -0.992, 0.534, -0.937) ( 0.00, 0.00, 0.00) -183: electro ( -0.255, 0.090, -0.157) ( -0.255, 0.090, -0.157) ( 0.00, 0.00, 0.00) -183: 2 ( 0.112, -0.042, 0.049) ( 0.120, -0.042, 0.054) ( 0.08, 0.00, 0.03) -183: bond ( -6.313, 3.829, -6.633) ( -6.307, 3.832, -6.625) ( 0.09, 0.07, 0.12) -183: angle ( 14.795, 1.490, -2.461) ( 14.798, 1.491, -2.460) ( 0.02, 0.05, 0.06) -183: strbnd ( -8.362, -5.365, 9.214) ( -8.362, -5.366, 9.212) ( 0.01, 0.01, 0.02) -183: torsion ( -0.008, -0.021, -0.086) ( -0.008, -0.021, -0.086) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.026, 0.015) ( 0.000, 0.022, 0.012) ( 0.00, 0.01, 0.00) -183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( -2.634, 4.586, -7.960) ( -2.632, 4.583, -7.958) ( 0.10, 0.07, 0.03) -183: bond ( -1.795, -1.762, 3.022) ( -1.793, -1.760, 3.028) ( 0.11, 0.11, 0.18) -183: angle ( -8.883, 2.272, -3.938) ( -8.882, 2.272, -3.938) ( 0.01, 0.00, 0.00) -183: strbnd ( 5.080, 5.487, -9.440) ( 5.080, 5.487, -9.440) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, -0.052, -0.030) ( 0.000, -0.052, -0.030) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.025, 0.014) ( -0.000, 0.020, 0.012) ( 0.00, 0.01, 0.00) -183: vdw ( 2.113, 0.148, -0.250) ( 2.113, 0.148, -0.250) ( 0.00, 0.00, 0.00) -183: electro ( 0.850, -1.532, 2.661) ( 0.850, -1.532, 2.661) ( 0.00, 0.00, 0.00) -183: 4 ( -0.053, -0.027, 0.018) ( -0.044, 0.028, 0.054) ( 0.05, 0.15, 0.06) -183: bond ( 1.797, -0.285, 0.335) ( 1.804, -0.284, 0.341) ( 0.39, 0.05, 0.18) -183: angle ( -6.314, 1.453, -2.828) ( -6.313, 1.453, -2.827) ( 0.03, 0.02, 0.04) -183: strbnd ( 0.607, -1.012, 1.791) ( 0.607, -1.012, 1.791) ( 0.01, 0.01, 0.02) -183: torsion ( 0.002, 0.484, 0.279) ( 0.002, 0.484, 0.279) ( 0.00, 0.02, 0.00) -183: oop ( 0.001, -0.313, -0.179) ( 0.001, -0.260, -0.148) ( 0.00, 1.66, 0.54) -183: vdw ( 3.855, -0.353, 0.619) ( 3.855, -0.353, 0.619) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 ( -0.729, -1.632, 2.845) ( -0.727, -1.654, 2.835) ( 0.10, 1.35, 0.35) -183: bond ( -2.157, -2.229, 3.948) ( -2.156, -2.228, 3.951) ( 0.04, 0.04, 0.08) -183: angle ( -0.484, 0.182, -0.161) ( -0.483, 0.182, -0.161) ( 0.03, 0.00, 0.00) -183: strbnd ( 0.577, 0.505, -0.902) ( 0.577, 0.505, -0.902) ( 0.00, 0.00, 0.00) -183: torsion ( -0.003, -0.213, -0.121) ( -0.003, -0.213, -0.121) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.125, 0.071) ( 0.000, 0.102, 0.058) ( 0.00, 0.29, 0.09) -183: vdw ( 1.088, -0.556, 0.972) ( 1.088, -0.556, 0.972) ( 0.00, 0.00, 0.00) -183: electro ( 0.249, 0.553, -0.960) ( 0.249, 0.553, -0.960) ( 0.00, 0.00, 0.00) -183: 6 ( 2.555, -2.666, 4.624) ( 2.560, -2.683, 4.614) ( 0.20, 0.63, 0.20) -183: bond ( 3.250, 0.122, -0.167) ( 3.255, 0.122, -0.167) ( 0.15, 0.00, 0.00) -183: angle ( 0.458, -3.605, 6.307) ( 0.458, -3.605, 6.308) ( 0.00, 0.00, 0.01) -183: strbnd ( -0.266, -0.042, 0.065) ( -0.266, -0.042, 0.065) ( 0.00, 0.00, 0.00) -181: 1 ( 40.017, -0.918, 27.693) ( 40.022, -0.916, 27.698) ( 0.01, 0.21, 0.02) -181: bond ( 17.093, 4.746, 20.403) ( 17.097, 4.747, 20.407) ( 0.02, 0.02, 0.02) -181: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) -181: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) -181: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) -181: electro ( 11.458, -0.958, 12.621) ( 11.458, -0.958, 12.621) ( 0.00, 0.00, 0.00) -181: 2 (-31.059, 8.802, 24.651) (-31.053, 8.807, 24.657) ( 0.02, 0.06, 0.02) -181: bond (-27.113, -0.560, 3.022) (-27.109, -0.556, 3.026) ( 0.02, 0.22, 0.12) -181: angle (-10.986, 1.327, 1.389) (-10.984, 1.329, 1.391) ( 0.02, 0.14, 0.17) -181: strbnd ( 6.026, 1.292, 2.785) ( 6.025, 1.291, 2.784) ( 0.02, 0.04, 0.03) -181: torsion ( 0.387, 2.102, 1.063) ( 0.387, 2.103, 1.063) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.974, -1.076, 6.259) ( -5.974, -1.076, 6.260) ( 0.00, 0.00, 0.00) -181: electro ( 6.602, 5.716, 10.133) ( 6.602, 5.716, 10.133) ( 0.00, 0.00, 0.00) -181: 3 (-13.765, -13.920, 11.801) (-13.759, -13.915, 11.806) ( 0.04, 0.04, 0.04) -181: bond ( -2.739, -3.315, 12.969) ( -2.735, -3.311, 12.974) ( 0.14, 0.12, 0.03) -181: angle ( 0.437, -11.359, -0.705) ( 0.439, -11.357, -0.703) ( 0.09, 0.02, 0.14) -181: strbnd ( 1.387, 2.155, -8.533) ( 1.387, 2.154, -8.535) ( 0.02, 0.03, 0.02) -181: torsion ( -2.416, 1.078, 0.854) ( -2.416, 1.078, 0.855) ( 0.00, 0.01, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -6.807, -1.527, 6.510) ( -6.807, -1.527, 6.510) ( 0.00, 0.00, 0.00) -181: electro ( -3.627, -0.951, 0.706) ( -3.627, -0.951, 0.706) ( 0.00, 0.00, 0.00) -181: 4 (-10.095, 5.283, -11.576) (-10.089, 5.286, -11.570) ( 0.05, 0.05, 0.05) -181: bond ( 0.949, -2.282, 0.268) ( 0.953, -2.280, 0.273) ( 0.43, 0.06, 0.13) -181: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) -181: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) -181: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) +181: oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) +181: vdw ( 0.608, -1.936, -0.168) ( 0.608, -1.936, -0.168) ( 0.00, 0.00, 0.00) +181: electro ( -2.535, 0.041, 0.419) ( -2.535, 0.041, 0.419) ( 0.00, 0.00, 0.00) +181: 46 ( -0.787, 8.785, 2.088) ( -0.787, 8.791, 2.076) ( 0.06, 0.07, 0.60) +181: bond ( -2.236, 11.174, 2.917) ( -2.236, 11.177, 2.918) ( 0.01, 0.03, 0.01) +181: angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) +181: strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) +181: torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) +181: oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) +181: vdw ( -6.676, -0.740, -0.917) ( -6.676, -0.740, -0.917) ( 0.00, 0.00, 0.00) +181: electro ( 0.216, -0.076, -0.108) ( 0.216, -0.076, -0.108) ( 0.00, 0.00, 0.00) +181: 47 ( 3.539, -5.729, -2.999) ( 3.540, -5.736, -2.962) ( 0.03, 0.12, 1.22) +181: bond ( 3.394, -11.784, -3.276) ( 3.394, -11.781, -3.275) ( 0.01, 0.03, 0.01) +181: angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) +181: strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) +181: torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) +181: oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) +181: vdw ( -3.105, 0.175, 0.934) ( -3.105, 0.175, 0.934) ( 0.01, 0.00, 0.00) +181: electro ( 0.548, 2.584, -0.118) ( 0.548, 2.584, -0.118) ( 0.00, 0.00, 0.00) +181: 48 (-12.816, -1.854, 2.520) (-12.814, -1.854, 2.521) ( 0.02, 0.04, 0.03) +181: bond (-14.576, -0.381, 3.434) (-14.573, -0.381, 3.434) ( 0.02, 0.00, 0.01) +181: angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) +181: strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) +181: torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 49 ( 5.085, 1.582, 9.404) ( 5.086, 1.583, 9.406) ( 0.02, 0.07, 0.02) +181: bond ( 5.282, 5.246, 8.963) ( 5.283, 5.247, 8.965) ( 0.01, 0.01, 0.02) +181: angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) +181: strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) +181: torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) -181: electro ( -7.762, -2.986, -11.154) ( -7.762, -2.986, -11.154) ( 0.00, 0.00, 0.00) -181: 5 ( 15.784, -6.823, -14.411) ( 15.790, -6.817, -14.405) ( 0.03, 0.08, 0.04) -181: bond ( 13.334, 0.629, -1.309) ( 13.339, 0.633, -1.305) ( 0.04, 0.25, 0.29) -181: angle ( 2.816, -10.985, -2.204) ( 2.818, -10.983, -2.202) ( 0.07, 0.02, 0.10) -181: strbnd ( -8.882, -0.451, 0.327) ( -8.883, -0.452, 0.326) ( 0.02, 0.02, 0.01) -181: torsion ( 0.798, 1.843, -1.911) ( 0.798, 1.843, -1.911) ( 0.00, 0.01, 0.01) +181: vdw ( 5.844, -3.382, -3.063) ( 5.844, -3.382, -3.063) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 50 ( -4.133, 12.029, -0.342) ( -4.132, 12.031, -0.341) ( 0.02, 0.02, 0.02) +181: bond ( -5.002, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.01, 0.02, 0.01) +181: angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) +181: strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) +181: torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) 181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 7.392, 1.990, -5.711) ( 7.392, 1.990, -5.711) ( 0.00, 0.00, 0.00) -181: electro ( 0.327, 0.152, -3.602) ( 0.327, 0.152, -3.602) ( 0.00, 0.00, 0.00) -181: 6 ( 23.240, 20.461, -25.217) ( 23.246, 20.467, -25.212) ( 0.03, 0.03, 0.02) -181: bond ( 5.775, 7.666, -25.091) ( 5.778, 7.670, -25.086) ( 0.07, 0.05, 0.02) -181: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) -181: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) -183: torsion ( 0.001, -0.156, -0.091) ( 0.001, -0.156, -0.091) ( 0.00, 0.00, 0.00) -183: oop ( -0.001, 0.118, 0.067) ( -0.001, 0.101, 0.058) ( 0.00, 0.20, 0.07) -183: vdw ( -0.044, 0.008, -0.015) ( -0.044, 0.008, -0.015) ( 0.00, 0.00, 0.00) -183: electro ( -0.845, 0.890, -1.543) ( -0.845, 0.890, -1.543) ( 0.00, 0.00, 0.00) -183: 7 ( -0.050, -0.182, 0.030) ( -0.049, -0.179, 0.030) ( 0.00, 0.06, 0.00) -183: bond ( 0.021, 0.069, -0.002) ( 0.021, 0.073, -0.002) ( 0.00, 0.02, 0.00) -183: angle ( 1.553, -0.437, 0.860) ( 1.553, -0.437, 0.860) ( 0.03, 0.00, 0.04) -183: strbnd ( 0.368, 0.645, -0.047) ( 0.368, 0.645, -0.047) ( 0.00, 0.00, 0.00) -183: torsion ( -0.015, 0.001, -0.149) ( -0.015, 0.001, -0.149) ( 0.00, 0.00, 0.00) +181: vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 51 ( 12.057, 2.405, -2.800) ( 12.060, 2.406, -2.799) ( 0.02, 0.02, 0.03) +181: bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) +183: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) +183: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) +183: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) +183: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.977, -0.460, -0.633) ( -1.977, -0.460, -0.633) ( 0.00, 0.00, 0.00) +183: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 8 ( -0.053, 0.067, 0.183) ( -0.052, 0.068, 0.186) ( 0.00, 0.01, 0.05) -183: bond ( 0.017, -0.029, -0.055) ( 0.018, -0.028, -0.053) ( 0.00, 0.00, 0.01) -183: angle ( 1.567, -0.533, 0.815) ( 1.568, -0.532, 0.815) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.370, -0.276, -0.582) ( 0.370, -0.276, -0.582) ( 0.00, 0.00, 0.00) -183: torsion ( -0.016, 0.130, -0.075) ( -0.016, 0.130, -0.075) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.992, 0.775, 0.081) ( -1.992, 0.775, 0.081) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( 0.179, -0.202, 0.342) ( 0.180, -0.201, 0.344) ( 0.02, 0.02, 0.08) -183: bond ( 0.367, -0.375, 0.641) ( 0.368, -0.374, 0.643) ( 0.02, 0.03, 0.13) -183: angle ( 1.546, 0.380, -0.664) ( 1.547, 0.380, -0.664) ( 0.03, 0.01, 0.01) -183: strbnd ( 0.317, -0.116, 0.199) ( 0.317, -0.116, 0.199) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.006, 0.003) ( -0.000, 0.006, 0.003) ( 0.00, 0.00, 0.00) +183: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) +183: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) +183: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) +183: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) +183: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.052, -0.097, 0.162) ( -2.052, -0.097, 0.162) ( 0.00, 0.00, 0.00) +183: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 6 # gradients -183: ok 7 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/COOCH3.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -183: 1 ( 2.140, -0.166, 0.754) ( 2.145, -0.160, 0.760) ( 0.24, 0.10, 0.43) -183: bond ( -4.893, 2.856, -3.005) ( -4.889, 2.861, -3.000) ( 0.09, 0.16, 0.15) -183: angle ( 1.859, -4.639, 2.751) ( 1.861, -4.637, 2.752) ( 0.10, 0.04, 0.06) -183: strbnd ( 0.352, -0.450, 0.642) ( 0.351, -0.450, 0.641) ( 0.05, 0.03, 0.04) -183: torsion ( -0.296, -0.439, 0.009) ( -0.296, -0.439, 0.009) ( 0.00, 0.00, 0.00) +183: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) +183: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) +183: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) +183: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) +183: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.689, 2.322, 0.608) ( 5.689, 2.322, 0.608) ( 0.00, 0.00, 0.00) -183: electro ( -0.570, 0.183, -0.250) ( -0.570, 0.183, -0.250) ( 0.00, 0.00, 0.00) -183: 2 ( -0.776, -0.622, -0.218) ( -0.780, -0.606, -0.189) ( 0.23, 0.97, 0.62) -183: bond ( 7.306, -2.470, 3.157) ( 7.312, -2.468, 3.158) ( 0.07, 0.08, 0.02) -183: angle ( 2.892, 8.647, -4.003) ( 2.893, 8.648, -4.002) ( 0.01, 0.02, 0.01) -183: strbnd (-10.808, -7.207, -0.152) (-10.809, -7.207, -0.152) ( 0.00, 0.00, 0.00) -183: torsion ( -0.221, 0.486, 0.955) ( -0.221, 0.486, 0.955) ( 0.00, 0.00, 0.01) -183: oop ( 0.054, -0.078, -0.175) ( 0.045, -0.066, -0.147) ( 0.04, 0.09, 0.48) -183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( 0.077, -0.215, -0.263) ( 0.077, -0.212, -0.263) ( 0.01, 0.07, 0.02) -183: bond ( 0.045, 0.977, 0.187) ( 0.045, 0.980, 0.187) ( 0.00, 0.32, 0.00) -183: angle ( -5.704, 0.511, -1.299) ( -5.703, 0.511, -1.299) ( 0.01, 0.00, 0.04) -183: strbnd ( -0.435, 0.449, -0.226) ( -0.435, 0.449, -0.226) ( 0.00, 0.00, 0.00) -183: torsion ( -0.156, -0.037, 0.231) ( -0.156, -0.037, 0.231) ( 0.00, 0.00, 0.00) +183: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) +183: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) +183: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) +183: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) +183: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 6.326, -2.115, 0.844) ( 6.326, -2.115, 0.844) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 ( -0.154, -0.035, 0.283) ( -0.151, -0.034, 0.284) ( 0.04, 0.00, 0.03) -183: bond ( -0.518, -0.212, 0.225) ( -0.515, -0.211, 0.226) ( 0.13, 0.01, 0.01) -183: angle ( 0.309, -0.045, 0.666) ( 0.310, -0.044, 0.666) ( 0.01, 0.00, 0.03) -183: strbnd ( -0.108, 0.417, -0.398) ( -0.108, 0.418, -0.398) ( 0.00, 0.00, 0.00) -183: torsion ( -0.012, -0.211, -0.225) ( -0.012, -0.211, -0.225) ( 0.00, 0.00, 0.00) +183: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) +183: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) +183: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) +183: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) +183: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.175, 0.014, 0.016) ( 0.175, 0.014, 0.016) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 ( -0.220, -0.180, -0.107) ( -0.219, -0.179, -0.104) ( 0.01, 0.01, 0.04) -183: bond ( 0.005, -0.076, -0.456) ( 0.005, -0.076, -0.453) ( 0.00, 0.00, 0.15) -183: angle ( -1.188, -0.996, 0.154) ( -1.187, -0.996, 0.154) ( 0.05, 0.05, 0.00) -183: strbnd ( -0.441, 0.249, -0.473) ( -0.441, 0.249, -0.473) ( 0.00, 0.00, 0.00) -183: torsion ( 0.429, 0.568, -0.091) ( 0.429, 0.568, -0.091) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.975, 0.076, 0.758) ( 0.975, 0.076, 0.758) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 6 ( 0.815, 1.141, -0.215) ( 0.856, 1.101, -0.316) ( 3.35, 3.49, 2.17) -183: bond ( -0.770, -0.798, 0.110) ( -0.761, -0.793, 0.112) ( 0.74, 0.41, 0.02) -183: angle ( -6.533, -4.058, -0.587) ( -6.531, -4.056, -0.587) ( 0.02, 0.05, 0.02) -183: strbnd ( 13.048, 4.199, 2.149) ( 13.046, 4.199, 2.149) ( 0.02, 0.01, 0.01) -183: torsion ( 0.259, -0.370, -0.890) ( 0.259, -0.370, -0.889) ( 0.00, 0.00, 0.01) -183: oop ( -0.183, 0.268, 0.599) ( -0.151, 0.221, 0.495) ( 0.59, 1.25, 6.20) -183: vdw ( -5.005, 1.900, -1.595) ( -5.005, 1.900, -1.595) ( 0.00, 0.00, 0.00) +183: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 7 ( -2.349, 0.240, -0.842) ( -2.356, 0.262, -0.794) ( 0.32, 0.54, 4.02) -183: bond ( -1.232, 0.565, -0.626) ( -1.226, 0.566, -0.625) ( 0.52, 0.08, 0.10) -183: angle ( -0.414, -0.699, 0.179) ( -0.414, -0.698, 0.179) ( 0.01, 0.04, 0.00) -183: strbnd ( -1.351, 0.487, -0.628) ( -1.351, 0.487, -0.628) ( 0.01, 0.00, 0.00) -183: torsion ( -0.063, 0.092, 0.208) ( -0.063, 0.092, 0.208) ( 0.00, 0.00, 0.00) -183: oop ( 0.065, -0.095, -0.213) ( 0.051, -0.074, -0.167) ( 0.09, 0.19, 0.98) -183: vdw ( -0.079, 0.007, -0.027) ( -0.079, 0.007, -0.027) ( 0.00, 0.00, 0.00) -183: electro ( 0.727, -0.117, 0.266) ( 0.727, -0.117, 0.266) ( 0.00, 0.00, 0.00) -183: 8 ( 0.435, -0.189, 0.589) ( 0.427, -0.172, 0.621) ( 0.38, 0.32, 1.92) -183: bond ( 0.028, -0.862, 0.394) ( 0.028, -0.860, 0.395) ( 0.00, 0.24, 0.02) -183: angle ( 8.772, 1.272, 2.136) ( 8.772, 1.272, 2.136) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.253, 1.856, -0.912) ( -0.253, 1.856, -0.912) ( 0.00, 0.00, 0.00) -183: torsion ( 0.061, -0.089, -0.197) ( 0.061, -0.089, -0.197) ( 0.00, 0.00, 0.00) -183: oop ( 0.065, -0.096, -0.213) ( 0.055, -0.081, -0.181) ( 0.06, 0.14, 0.68) -183: vdw ( -8.081, -2.204, -0.604) ( -8.081, -2.204, -0.604) ( 0.00, 0.00, 0.00) -183: electro ( -0.157, -0.066, -0.016) ( -0.157, -0.066, -0.016) ( 0.00, 0.00, 0.00) -183: ok 8 # gradients -183: ok 9 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/NCH3-3.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -181: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) -181: electro ( 5.041, 6.267, 8.866) ( 5.041, 6.267, 8.865) ( 0.00, 0.00, 0.00) -181: 7 ( -5.321, -8.169, -8.288) ( -5.316, -8.164, -8.283) ( 0.11, 0.07, 0.07) -181: bond ( -5.766, -6.148, -8.390) ( -5.762, -6.144, -8.385) ( 0.07, 0.07, 0.05) -181: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) -181: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) -181: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) -181: electro ( -0.066, -0.117, 0.141) ( -0.066, -0.117, 0.141) ( 0.00, 0.00, 0.00) -181: 8 ( -6.827, 14.475, 22.925) ( -6.821, 14.475, 22.975) ( 0.08, 0.00, 0.22) -181: bond ( 11.385, -12.341, -10.198) ( 11.388, -12.332, -10.191) ( 0.03, 0.07, 0.07) -181: angle (-32.172, 28.633, 36.543) (-32.169, 28.635, 36.546) ( 0.01, 0.01, 0.01) -181: strbnd ( 23.556, -6.610, -5.451) ( 23.555, -6.611, -5.452) ( 0.00, 0.02, 0.02) -181: torsion ( 0.338, -1.851, 0.344) ( 0.338, -1.851, 0.344) ( 0.00, 0.00, 0.00) -181: oop ( -0.005, 0.056, -0.231) ( -0.004, 0.046, -0.190) ( 0.00, 0.06, 0.96) -181: vdw ( 1.478, 1.254, 4.534) ( 1.478, 1.254, 4.535) ( 0.01, 0.00, 0.00) -181: electro (-11.406, 5.334, -2.617) (-11.406, 5.334, -2.617) ( 0.00, 0.00, 0.00) -181: 9 ( 5.719, -19.054, -11.028) ( 5.721, -19.052, -11.021) ( 0.03, 0.01, 0.06) -181: bond ( 1.485, 1.600, -4.386) ( 1.486, 1.600, -4.380) ( 0.05, 0.05, 0.14) -181: angle ( 5.763, -17.078, -4.285) ( 5.764, -17.078, -4.285) ( 0.01, 0.00, 0.00) -181: strbnd ( -0.447, -2.536, 3.420) ( -0.447, -2.536, 3.420) ( 0.00, 0.00, 0.00) -181: torsion ( 0.480, 0.079, 0.191) ( 0.480, 0.079, 0.191) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.856, 0.959, 2.952) ( 1.856, 0.959, 2.952) ( 0.00, 0.00, 0.00) -181: electro ( -3.417, -2.078, -8.920) ( -3.417, -2.078, -8.920) ( 0.00, 0.00, 0.00) -181: 10 ( 10.482, -6.063, -18.767) ( 10.483, -6.056, -18.766) ( 0.01, 0.12, 0.01) -181: bond ( 0.309, -3.128, 0.485) ( 0.309, -3.121, 0.485) ( 0.00, 0.24, 0.01) -181: angle ( 15.756, -0.811, -15.260) ( 15.757, -0.811, -15.259) ( 0.00, 0.00, 0.01) -181: strbnd ( 0.664, 2.939, -1.490) ( 0.664, 2.939, -1.490) ( 0.00, 0.00, 0.00) -181: torsion ( -1.106, -0.157, -0.307) ( -1.106, -0.157, -0.307) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.387, 3.365, 2.847) ( -2.387, 3.365, 2.847) ( 0.00, 0.00, 0.00) -181: electro ( -2.755, -8.271, -5.043) ( -2.755, -8.271, -5.043) ( 0.00, 0.00, 0.00) -181: 11 (-10.638, -8.900, -5.709) (-10.635, -8.866, -5.820) ( 0.03, 0.38, 1.94) -181: bond ( -6.709, 1.922, 1.059) ( -6.705, 1.927, 1.060) ( 0.06, 0.26, 0.04) -181: angle ( 24.355, -15.184, -15.338) ( 24.357, -15.182, -15.338) ( 0.01, 0.01, 0.00) -181: strbnd (-18.936, 1.986, 0.297) (-18.936, 1.986, 0.297) ( 0.00, 0.00, 0.00) -181: torsion ( 0.305, -0.296, 4.647) ( 0.305, -0.296, 4.648) ( 0.00, 0.00, 0.02) -181: oop ( 0.009, -0.160, 0.679) ( 0.007, -0.133, 0.566) ( 0.00, 0.43, 7.65) -181: vdw ( -9.578, 2.904, 3.010) ( -9.577, 2.904, 3.010) ( 0.00, 0.00, 0.00) -181: electro ( -0.085, -0.071, -0.064) ( -0.085, -0.071, -0.064) ( 0.00, 0.00, 0.00) -181: 12 (-21.260, -0.793, -2.235) (-21.252, -0.800, -2.173) ( 0.04, 0.56, 2.79) +183: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) +183: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) +183: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) +183: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) +183: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) 179: bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.01, 0.02, 0.01) 179: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) 179: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) 179: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) -179: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) @@ -57577,7 +59703,7 @@ 179: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) 179: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) 179: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) -179: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) @@ -57607,6 +59733,51 @@ 179: 62 ( 9.949, 7.205, -0.655) ( 9.951, 7.206, -0.654) ( 0.02, 0.02, 0.04) 179: bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.01) 179: angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) +181: angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) +181: strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) +181: torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 1.856, -3.282, 3.388) ( 1.856, -3.282, 3.388) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 52 ( -7.404, -4.012, -9.315) ( -7.403, -4.011, -9.313) ( 0.02, 0.03, 0.02) +181: bond ( -6.876, -6.421, -10.083) ( -6.875, -6.420, -10.081) ( 0.01, 0.01, 0.02) +181: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) +181: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) +181: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 53 ( 15.405, -4.653, 1.433) ( 15.399, -4.646, 1.450) ( 0.04, 0.14, 1.21) +181: bond ( 1.222, -10.271, 1.446) ( 1.222, -10.266, 1.446) ( 0.00, 0.05, 0.00) +181: angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) +181: strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) +181: torsion ( 0.646, -0.155, -1.646) ( 0.647, -0.155, -1.645) ( 0.00, 0.00, 0.01) +181: oop ( 0.061, -0.014, -0.154) ( 0.054, -0.013, -0.138) ( 0.04, 0.00, 0.26) +181: vdw ( 4.608, 1.041, 2.666) ( 4.609, 1.041, 2.666) ( 0.00, 0.00, 0.00) +181: electro ( 2.690, 5.376, -3.118) ( 2.690, 5.375, -3.118) ( 0.00, 0.00, 0.00) +181: 54 ( -7.250, -11.027, -1.781) ( -7.249, -11.024, -1.781) ( 0.01, 0.03, 0.03) +181: bond ( -4.260, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.01, 0.02, 0.00) +181: angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) +181: strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) +181: torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.191, 0.071, 0.806) ( 2.191, 0.071, 0.806) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 55 (-10.238, 6.128, 6.355) (-10.237, 6.129, 6.357) ( 0.01, 0.02, 0.02) +181: bond ( -7.660, 6.780, 8.104) ( -7.659, 6.781, 8.105) ( 0.01, 0.01, 0.01) +181: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) +181: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) +181: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) +181: bond ( -0.179, 5.185, -12.000) ( -0.178, 5.185, -11.998) ( 0.00, 0.01, 0.02) +181: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) +181: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) +181: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) 179: strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) 179: torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) 179: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -57621,7 +59792,7 @@ 179: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) 179: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 179: ok 36 # gradients -181/229 Test #179: test_ffmmff94_1 .................. Passed 112.48 sec +180/229 Test #179: test_ffmmff94_1 .................. Passed 262.26 sec test 184 Start 184: test_ffmmff94_6 @@ -57636,7 +59807,7 @@ 184: *** Open Babel Error in SafeOpen 184: Unable to open file '/build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt' in read mode 184: Bail out! Cannot read file /build/reproducible-path/openbabel-3.1.1+dfsg/test/files/more-mmff94e4sresults.txt -182/229 Test #184: test_ffmmff94_6 .................. Passed 0.05 sec +181/229 Test #184: test_ffmmff94_6 .................. Passed 0.07 sec test 185 Start 185: test_ffuff_1 @@ -57647,50 +59818,6 @@ 185: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 185: Test timeout computed to be: 1500 185: # Testing UFF Force Field... -183: 1 ( 6.021, -8.841, 15.336) ( 6.025, -8.837, 15.339) ( 0.07, 0.04, 0.02) -183: bond ( 13.697, -19.381, 33.622) ( 13.700, -19.379, 33.624) ( 0.02, 0.02, 0.01) -183: angle ( -4.188, 5.759, -9.944) ( -4.187, 5.761, -9.942) ( 0.03, 0.02, 0.02) -183: strbnd ( -3.294, 4.646, -8.104) ( -3.295, 4.645, -8.105) ( 0.02, 0.01, 0.01) -183: torsion ( -0.194, 0.135, -0.238) ( -0.194, 0.135, -0.238) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 2 ( -9.933, -2.704, 4.639) ( -9.929, -2.699, 4.644) ( 0.04, 0.19, 0.11) -183: bond (-13.151, 0.001, 0.002) (-13.148, 0.005, 0.006) ( 0.03, 0.00, 0.00) -183: angle ( -5.431, -2.186, 3.739) ( -5.429, -2.184, 3.741) ( 0.03, 0.08, 0.04) -183: strbnd ( 4.098, -2.031, 3.530) ( 4.097, -2.031, 3.529) ( 0.04, 0.02, 0.01) -183: torsion ( -0.000, 0.166, -0.285) ( 0.000, 0.166, -0.285) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( 3.813, 8.396, 5.795) ( 3.819, 8.400, 5.800) ( 0.14, 0.05, 0.09) -183: bond ( 4.362, 12.392, -0.017) ( 4.366, 12.395, -0.013) ( 0.09, 0.03, 0.01) -183: angle ( 3.888, 4.351, 3.744) ( 3.890, 4.353, 3.746) ( 0.05, 0.04, 0.04) -183: strbnd ( 0.568, -4.531, 3.529) ( 0.568, -4.532, 3.529) ( 0.03, 0.03, 0.01) -183: torsion ( 0.479, -0.170, 0.882) ( 0.479, -0.170, 0.882) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 ( 3.726, -9.185, -4.409) ( 3.731, -9.180, -4.405) ( 0.14, 0.05, 0.09) -183: bond ( 4.377, -6.197, -10.754) ( 4.381, -6.194, -10.751) ( 0.09, 0.06, 0.03) -183: angle ( 3.836, -5.397, -1.958) ( 3.837, -5.396, -1.956) ( 0.05, 0.03, 0.09) -183: strbnd ( 0.555, -0.774, 5.727) ( 0.555, -0.774, 5.725) ( 0.03, 0.04, 0.02) -183: torsion ( 0.478, -0.675, 0.585) ( 0.478, -0.675, 0.585) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 ( -2.313, 28.066, 0.105) ( -2.312, 28.068, 0.106) ( 0.04, 0.01, 0.01) -183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -183: angle ( 1.760, 0.623, -0.007) ( 1.760, 0.623, -0.006) ( 0.03, 0.00, 0.00) -183: strbnd ( -1.908, -0.349, 0.000) ( -1.908, -0.349, 0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, 0.152) ( 0.000, 0.000, 0.152) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 6 ( -9.233, -13.275, 23.034) ( -9.232, -13.274, 23.036) ( 0.01, 0.01, 0.01) -183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) -183: angle ( 1.828, -0.303, 0.571) ( 1.829, -0.302, 0.572) ( 0.02, 0.01, 0.01) -183: strbnd ( -1.910, 0.171, -0.295) ( -1.910, 0.171, -0.295) ( 0.00, 0.00, 0.00) 185: ok 1 # energy 185: 185: V A L I D A T E G R A D I E N T S @@ -58295,51 +60422,6 @@ 185: 5 ( 31.733, 91.536, 0.053) ( 31.739, 91.548, 0.054) ( 0.02, 0.01, 0.01) 185: bond (-28.294, 79.889, -0.000) (-28.292, 79.901, 0.000) ( 0.01, 0.02, 0.00) 185: angle ( -0.225, -0.079, -0.029) ( -0.223, -0.079, -0.027) ( 0.05, 0.00, 0.01) -183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 7 ( -2.162, -14.129, -24.316) ( -2.161, -14.129, -24.314) ( 0.04, 0.01, 0.01) -183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -183: angle ( 1.840, -0.299, -0.578) ( 1.840, -0.299, -0.578) ( 0.02, 0.01, 0.01) -183: strbnd ( -1.909, 0.172, 0.297) ( -1.909, 0.172, 0.297) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.133, 0.077) ( 0.000, -0.133, 0.077) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 8 ( 27.568, -1.841, -1.569) ( 27.570, -1.840, -1.569) ( 0.01, 0.04, 0.04) -183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( -0.000, -1.856, -0.010) ( 0.000, -1.856, -0.009) ( 0.00, 0.03, 0.00) -183: strbnd ( 0.304, 1.915, -0.000) ( 0.304, 1.915, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.469) ( 0.000, 0.000, -0.469) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 (-11.584, 11.851, 21.981) (-11.583, 11.852, 21.983) ( 0.01, 0.01, 0.01) -183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -183: angle ( -0.885, -1.619, 0.574) ( -0.885, -1.619, 0.574) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.798, 1.743, -0.296) ( 0.798, 1.743, -0.296) ( 0.00, 0.00, 0.00) -183: torsion ( -0.382, 0.135, -0.234) ( -0.382, 0.135, -0.234) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 10 (-10.930, 9.420, -22.678) (-10.929, 9.421, -22.676) ( 0.01, 0.01, 0.01) -183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -183: angle ( -0.882, -1.631, -0.581) ( -0.882, -1.630, -0.581) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.799, 1.742, 0.299) ( 0.799, 1.742, 0.299) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.000, -0.001) ( 0.001, -0.000, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 11 ( 27.570, 2.262, 0.809) ( 27.573, 2.263, 0.809) ( 0.01, 0.03, 0.05) -183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -183: angle ( 0.001, 0.926, 1.618) ( 0.001, 0.926, 1.618) ( 0.00, 0.04, 0.03) -183: strbnd ( 0.305, -0.958, -1.660) ( 0.305, -0.958, -1.660) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.407, -0.235) ( -0.000, 0.407, -0.235) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 12 (-10.972, 14.917, -19.519) (-10.971, 14.918, -19.517) ( 0.01, 0.01, 0.01) 185: torsion ( -0.000, -0.000, -0.003) ( 0.000, 0.000, -0.004) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( 60.252, 11.726, 0.085) ( 60.254, 11.726, 0.085) ( 0.00, 0.00, 0.00) @@ -58568,6 +60650,50 @@ 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: vdw ( -8.860, 34.269, -22.193) ( -8.858, 34.270, -22.193) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) +183: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) +183: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) +183: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) +183: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) +183: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) +183: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) +183: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) +183: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) +183: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) +183: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) +183: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) +183: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) +183: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) +183: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) +183: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) +183: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) +183: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) +183: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) +183: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) +183: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) +183: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) 185: 24 (-59.522, 73.111, -61.491) (-59.480, 73.147, -61.474) ( 0.07, 0.05, 0.03) 185: bond ( -1.423, -127.289, 25.653) ( -1.396, -127.270, 25.672) ( 1.85, 0.02, 0.07) 185: angle (-73.912, 231.350, -63.017) (-73.899, 231.367, -63.008) ( 0.02, 0.01, 0.01) @@ -58668,3744 +60794,1314 @@ 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 185: 38 ( 1.702, 16.175, -14.981) ( 1.724, 16.112, -14.751) ( 1.32, 0.39, 1.54) 185: bond ( -5.820, 11.039, 4.124) ( -5.817, 11.050, 4.125) ( 0.05, 0.10, 0.04) -185: angle ( 12.767, 6.308, 1.110) ( 12.770, 6.308, 1.110) ( 0.03, 0.01, 0.00) -185: torsion ( -1.134, 5.864, -17.312) ( -1.134, 5.864, -17.307) ( 0.00, 0.01, 0.03) -185: oop ( -0.098, 0.449, -1.342) ( -0.082, 0.374, -1.117) ( 0.16, 3.39, 16.73) -185: vdw ( -4.012, -7.485, -1.562) ( -4.012, -7.485, -1.562) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 ( 7.581, 16.776, -20.433) ( 7.594, 16.772, -20.382) ( 0.16, 0.02, 0.25) -185: bond ( 8.737, 13.297, 3.406) ( 8.741, 13.307, 3.407) ( 0.05, 0.08, 0.02) -185: angle ( 2.916, -1.685, -0.910) ( 2.919, -1.685, -0.910) ( 0.10, 0.06, 0.02) -185: torsion ( -2.476, 7.286, -22.114) ( -2.476, 7.286, -22.110) ( 0.00, 0.01, 0.02) -185: oop ( -0.031, 0.090, -0.274) ( -0.026, 0.076, -0.229) ( 0.02, 0.13, 1.23) -185: vdw ( -1.565, -2.212, -0.540) ( -1.565, -2.212, -0.540) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 ( 32.749, 16.958, -149.806) ( 32.672, 16.278, -149.079) ( 0.23, 4.01, 0.49) -185: bond ( 33.459, -55.246, -49.387) ( 33.463, -55.235, -49.378) ( 0.01, 0.02, 0.02) -185: angle (-26.229, -1.697, -15.875) (-26.224, -1.697, -15.874) ( 0.02, 0.03, 0.01) -185: torsion ( 34.711, 62.839, -46.773) ( 34.711, 62.841, -46.772) ( 0.00, 0.00, 0.00) -185: oop ( 0.596, 4.195, -4.289) ( 0.509, 3.503, -3.573) ( 5.14, 16.51, 16.70) -185: vdw ( -9.787, 6.866, -33.483) ( -9.786, 6.867, -33.482) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 (-65.197, -69.425, -57.284) (-65.175, -69.429, -57.385) ( 0.03, 0.01, 0.18) -185: bond ( 10.154, -5.855, 1.667) ( 10.165, -5.852, 1.667) ( 0.11, 0.06, 0.01) -185: angle (-38.237, -64.749, 5.881) (-38.236, -64.745, 5.881) ( 0.00, 0.01, 0.00) -185: torsion ( 7.173, -12.413, -87.325) ( 7.173, -12.413, -87.319) ( 0.00, 0.00, 0.01) -185: oop ( -0.035, 0.067, 0.450) ( -0.027, 0.051, 0.343) ( 0.03, 0.10, 4.83) -185: vdw (-44.252, 13.526, 22.043) (-44.251, 13.530, 22.043) ( 0.00, 0.03, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 ( 12.007, 0.809, -50.538) ( 12.023, 0.815, -50.506) ( 0.13, 0.46, 0.06) -185: bond ( 0.960, -0.653, -0.220) ( 0.970, -0.649, -0.219) ( 0.96, 0.29, 0.01) -185: angle ( 19.290, 28.705, 0.377) ( 19.291, 28.708, 0.377) ( 0.01, 0.01, 0.00) -185: torsion (-10.675, 8.352, -71.968) (-10.675, 8.352, -71.964) ( 0.00, 0.00, 0.01) -185: oop ( -0.024, 0.019, -0.163) ( -0.020, 0.016, -0.137) ( 0.01, 0.01, 0.43) -185: vdw ( 2.457, -35.613, 21.436) ( 2.457, -35.612, 21.436) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 43 ( 12.317, 5.787, 17.733) ( 12.331, 5.792, 17.749) ( 0.12, 0.08, 0.09) -185: bond ( 14.478, 6.220, -0.840) ( 14.490, 6.223, -0.840) ( 0.09, 0.04, 0.01) -185: angle ( -1.288, 3.054, 0.437) ( -1.288, 3.058, 0.437) ( 0.05, 0.11, 0.00) -185: torsion ( 1.897, -1.940, 18.353) ( 1.897, -1.940, 18.358) ( 0.00, 0.00, 0.03) -185: oop ( -0.007, 0.007, -0.068) ( -0.006, 0.006, -0.057) ( 0.00, 0.00, 0.08) -185: vdw ( -2.763, -1.555, -0.150) ( -2.763, -1.555, -0.150) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 44 ( -4.598, 11.285, 10.406) ( -4.591, 11.297, 10.440) ( 0.16, 0.10, 0.33) -185: bond ( 1.748, 14.035, 1.261) ( 1.748, 14.050, 1.262) ( 0.02, 0.10, 0.01) -185: angle ( -6.788, 0.776, 0.761) ( -6.784, 0.776, 0.761) ( 0.06, 0.00, 0.00) -185: torsion ( 0.817, -0.896, 8.840) ( 0.817, -0.896, 8.845) ( 0.00, 0.01, 0.06) -185: oop ( -0.016, 0.017, -0.169) ( -0.014, 0.014, -0.140) ( 0.00, 0.01, 0.49) -185: vdw ( -0.359, -2.647, -0.287) ( -0.358, -2.647, -0.287) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 45 (-18.905, 0.809, -12.324) (-18.899, 0.821, -12.374) ( 0.03, 1.03, 0.41) -185: bond (-14.221, 10.344, 2.191) (-14.211, 10.350, 2.191) ( 0.07, 0.05, 0.01) -185: angle ( -5.224, -7.145, -0.135) ( -5.222, -7.142, -0.135) ( 0.03, 0.04, 0.00) -185: torsion ( -1.335, 1.208, -14.366) ( -1.335, 1.208, -14.361) ( 0.00, 0.00, 0.04) -185: oop ( 0.031, -0.028, 0.331) ( 0.026, -0.023, 0.275) ( 0.02, 0.01, 1.85) -185: vdw ( 1.844, -3.571, -0.344) ( 1.844, -3.571, -0.344) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 46 (-28.919, -53.589, -18.437) (-28.911, -53.576, -18.487) ( 0.02, 0.02, 0.27) -185: bond (-13.365, -4.730, 1.249) (-13.352, -4.729, 1.249) ( 0.10, 0.04, 0.01) -185: angle (-15.396, 44.841, 5.200) (-15.395, 44.844, 5.200) ( 0.00, 0.01, 0.00) -185: torsion ( -0.655, 0.154, -6.424) ( -0.655, 0.154, -6.419) ( 0.00, 0.00, 0.08) -185: oop ( 0.042, -0.025, 0.355) ( 0.036, -0.022, 0.301) ( 0.03, 0.01, 1.93) -185: vdw ( 0.455, -93.828, -18.818) ( 0.455, -93.825, -18.818) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 47 (-26.566, 25.212, -28.839) (-26.560, 25.217, -28.827) ( 0.02, 0.02, 0.04) -185: bond (-11.055, -3.483, -22.909) (-11.053, -3.483, -22.898) ( 0.02, 0.00, 0.05) -185: angle ( -7.141, 8.375, 2.171) ( -7.139, 8.379, 2.171) ( 0.04, 0.04, 0.03) -185: torsion ( -7.520, 25.795, -0.294) ( -7.519, 25.796, -0.294) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.850, -5.475, -7.806) ( -0.850, -5.475, -7.806) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 48 (-24.351, -25.990, 1.795) (-24.340, -25.984, 1.798) ( 0.05, 0.02, 0.15) -185: bond (-45.915, -22.615, -5.946) (-45.904, -22.612, -5.946) ( 0.02, 0.01, 0.00) -185: angle ( 15.706, -30.909, -3.723) ( 15.707, -30.907, -3.721) ( 0.00, 0.01, 0.06) -185: torsion ( 6.875, -19.736, 21.983) ( 6.875, -19.736, 21.983) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.017, 47.271, -10.519) ( -1.016, 47.272, -10.519) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 49 ( 36.796, 11.520, 38.836) ( 36.800, 11.522, 38.849) ( 0.01, 0.02, 0.03) -185: bond ( 11.190, -1.507, 41.064) ( 11.191, -1.507, 41.077) ( 0.01, 0.01, 0.03) -185: angle ( 17.459, -15.585, -5.329) ( 17.462, -15.583, -5.329) ( 0.01, 0.01, 0.00) -185: torsion ( 12.306, 23.863, -2.477) ( 12.306, 23.864, -2.477) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.159, 4.748, 5.578) ( -4.159, 4.748, 5.579) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 50 (-29.076, 33.154, -18.847) (-29.072, 33.167, -18.843) ( 0.01, 0.04, 0.02) -185: bond ( -5.456, 33.426, -8.494) ( -5.455, 33.439, -8.494) ( 0.00, 0.04, 0.01) -185: angle ( 32.312, 2.037, -12.737) ( 32.315, 2.037, -12.735) ( 0.01, 0.01, 0.02) -185: torsion (-18.145, -7.077, -16.210) (-18.144, -7.077, -16.209) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-37.788, 4.768, 18.595) (-37.787, 4.768, 18.595) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 51 (-10.073, 11.672, -43.302) (-10.064, 11.676, -43.294) ( 0.08, 0.04, 0.02) -185: bond ( 31.678, -13.145, -36.411) ( 31.683, -13.145, -36.404) ( 0.02, 0.01, 0.02) -185: angle ( -1.895, -34.657, 10.864) ( -1.893, -34.655, 10.865) ( 0.07, 0.01, 0.01) -185: torsion ( 7.134, -5.604, 8.233) ( 7.135, -5.604, 8.233) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-46.990, 65.079, -25.988) (-46.989, 65.080, -25.988) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 52 (-13.218, 31.397, -25.916) (-13.213, 31.408, -25.912) ( 0.04, 0.04, 0.01) -185: bond (-13.699, 29.311, -10.293) (-13.697, 29.322, -10.292) ( 0.02, 0.04, 0.01) -185: angle (-26.614, -9.753, 7.628) (-26.611, -9.752, 7.630) ( 0.01, 0.01, 0.02) -185: torsion ( 0.561, -1.856, -6.034) ( 0.561, -1.856, -6.034) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 26.533, 13.695, -17.217) ( 26.534, 13.695, -17.217) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 53 ( 4.736, 13.131, 39.313) ( 4.742, 13.134, 39.324) ( 0.12, 0.03, 0.03) -185: bond ( 21.570, 8.503, 35.884) ( 21.574, 8.504, 35.894) ( 0.02, 0.00, 0.03) -185: angle ( -3.708, -26.999, 8.623) ( -3.707, -26.997, 8.624) ( 0.04, 0.01, 0.01) -185: torsion ( -2.608, 2.873, 0.887) ( -2.608, 2.873, 0.887) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.518, 28.753, -6.080) (-10.518, 28.754, -6.080) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 54 ( 72.754, 0.873, -14.533) ( 72.760, 0.880, -14.521) ( 0.01, 0.58, 0.08) -185: bond ( 1.977, 20.116, -45.686) ( 1.977, 20.119, -45.674) ( 0.01, 0.01, 0.03) -185: angle ( 13.749, 30.884, 14.200) ( 13.753, 30.886, 14.200) ( 0.03, 0.01, 0.00) -185: torsion ( 2.619, 9.092, 4.119) ( 2.620, 9.093, 4.119) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 54.409, -59.219, 12.834) ( 54.410, -59.218, 12.834) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 55 ( 43.347, 21.559, 39.370) ( 43.352, 21.568, 39.378) ( 0.01, 0.04, 0.02) -185: bond ( -2.040, 32.043, 31.725) ( -2.040, 32.050, 31.732) ( 0.01, 0.02, 0.02) -185: angle ( 35.192, 14.594, -12.480) ( 35.196, 14.595, -12.479) ( 0.01, 0.01, 0.01) -185: torsion ( -0.882, -8.652, 8.681) ( -0.882, -8.651, 8.681) ( 0.02, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.077, -16.427, 11.443) ( 11.078, -16.426, 11.443) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 56 ( 20.739, -16.581, 38.050) ( 20.744, -16.575, 38.062) ( 0.02, 0.04, 0.03) -185: bond ( -1.456, -14.668, 26.526) ( -1.456, -14.665, 26.536) ( 0.01, 0.02, 0.04) -185: angle ( -7.505, -1.343, -1.153) ( -7.502, -1.341, -1.153) ( 0.04, 0.13, 0.05) -185: torsion ( 12.012, -6.112, -2.718) ( 12.012, -6.111, -2.718) ( 0.00, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 17.689, 5.542, 15.396) ( 17.690, 5.543, 15.396) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 57 ( -9.513, -10.340, -51.789) ( -9.509, -10.332, -51.780) ( 0.05, 0.08, 0.02) -185: bond ( 1.529, -22.811, -24.383) ( 1.529, -22.804, -24.376) ( 0.01, 0.03, 0.03) -185: angle ( 2.795, 3.734, -3.320) ( 2.799, 3.735, -3.319) ( 0.12, 0.03, 0.03) -185: torsion (-11.027, 11.386, -11.344) (-11.027, 11.386, -11.344) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.810, -2.650, -12.741) ( -2.809, -2.649, -12.741) ( 0.04, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 58 ( 7.764, -8.888, -82.637) ( 7.767, -8.880, -82.625) ( 0.04, 0.09, 0.01) -185: bond ( 0.583, 21.754, -28.028) ( 0.582, 21.759, -28.020) ( 0.01, 0.02, 0.03) -185: angle ( -6.302, -6.960, -5.535) ( -6.299, -6.957, -5.534) ( 0.05, 0.03, 0.03) -185: torsion ( 11.584, -9.359, -7.027) ( 11.585, -9.359, -7.027) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.899, -14.323, -42.046) ( 1.899, -14.323, -42.045) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 59 ( 15.771, -54.382, 11.456) ( 15.776, -54.374, 11.464) ( 0.03, 0.01, 0.07) -185: bond ( -2.380, -21.430, 23.359) ( -2.380, -21.424, 23.366) ( 0.00, 0.03, 0.03) -185: angle ( -0.520, 6.883, 6.258) ( -0.517, 6.884, 6.259) ( 0.17, 0.02, 0.02) -185: torsion ( 20.490, -19.643, -15.922) ( 20.490, -19.642, -15.922) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.819, -20.193, -2.239) ( -1.818, -20.192, -2.239) ( 0.05, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 60 (-20.601, -1.270, -45.454) (-20.596, -1.265, -45.443) ( 0.02, 0.41, 0.02) -185: bond ( -2.300, -15.456, -26.859) ( -2.300, -15.452, -26.849) ( 0.00, 0.02, 0.04) -185: angle ( 20.424, -0.699, -1.349) ( 20.427, -0.698, -1.348) ( 0.02, 0.12, 0.04) -185: torsion (-15.240, 28.309, -14.988) (-15.239, 28.309, -14.987) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-23.486, -13.424, -2.259) (-23.484, -13.424, -2.259) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 61 (-36.188, 29.042, -85.024) (-36.183, 29.055, -85.019) ( 0.01, 0.04, 0.01) -185: bond ( -2.350, 35.403, -10.280) ( -2.350, 35.416, -10.279) ( 0.00, 0.04, 0.01) -185: angle ( -5.201, -7.746, -25.504) ( -5.198, -7.746, -25.500) ( 0.06, 0.00, 0.01) -185: torsion (-15.969, -16.076, -51.740) (-15.969, -16.077, -51.740) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-12.668, 17.462, 2.500) (-12.667, 17.462, 2.500) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 62 (-15.019, -62.910, -10.944) (-15.015, -62.898, -10.940) ( 0.03, 0.02, 0.04) -185: bond ( 9.749, -31.825, 15.219) ( 9.750, -31.815, 15.221) ( 0.01, 0.03, 0.01) -185: angle ( -8.627, 5.965, 17.990) ( -8.625, 5.965, 17.993) ( 0.03, 0.01, 0.01) -185: torsion (-15.181, -21.195, -34.574) (-15.181, -21.194, -34.575) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.960, -15.855, -9.579) ( -0.960, -15.854, -9.579) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 63 (-28.471, 30.602, -47.591) (-28.466, 30.605, -47.578) ( 0.02, 0.01, 0.03) -185: bond (-13.150, -6.799, -35.271) (-13.148, -6.799, -35.260) ( 0.01, 0.00, 0.03) -185: angle (-17.889, 11.898, 4.374) (-17.886, 11.901, 4.375) ( 0.01, 0.02, 0.01) -185: torsion ( -4.815, 38.873, -5.700) ( -4.815, 38.873, -5.700) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.383, -13.370, -10.993) ( 7.384, -13.369, -10.993) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 64 ( 12.189, 96.663, -26.883) ( 12.188, 96.685, -26.877) ( 0.00, 0.02, 0.02) -185: bond ( 8.251, 84.539, -22.501) ( 8.251, 84.561, -22.500) ( 0.00, 0.03, 0.00) -185: angle ( 2.144, -11.923, -44.028) ( 2.144, -11.923, -44.025) ( 0.00, 0.00, 0.01) -185: torsion ( 0.474, -0.037, 0.033) ( 0.474, -0.037, 0.033) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.319, 24.085, 39.613) ( 1.319, 24.085, 39.614) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 65 (-284.611, 11.023, 333.937) (-284.581, 11.023, 333.948) ( 0.01, 0.00, 0.00) -185: bond ( 9.512, 1.540, -0.214) ( 9.534, 1.541, -0.214) ( 0.24, 0.04, 0.00) -185: angle ( -0.345, 0.715, -10.236) ( -0.345, 0.715, -10.232) ( 0.00, 0.00, 0.04) -185: torsion ( -0.025, 0.154, 0.012) ( -0.025, 0.154, 0.012) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-293.753, 8.613, 344.376) (-293.745, 8.613, 344.383) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 14 # gradients -185: ok 15 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (301.772, 181.352, 45.300) (301.694, 180.986, 45.998) ( 0.03, 0.20, 1.54) -185: bond ( -1.833, -0.557, -0.639) ( -1.799, -0.537, -0.631) ( 1.87, 1.12, 0.49) -185: angle (290.509, 137.927, 119.299) (290.523, 137.938, 119.304) ( 0.00, 0.01, 0.00) -185: torsion ( 12.278, 42.204, -69.671) ( 12.279, 42.210, -69.655) ( 0.00, 0.01, 0.02) -185: oop ( 0.666, 2.233, -3.691) ( 0.540, 1.829, -3.022) ( 8.41, 18.09, 18.14) -185: vdw ( 0.152, -0.454, 0.002) ( 0.152, -0.454, 0.002) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-247.311, -31.248, 77.114) (-247.151, -30.869, 76.570) ( 0.06, 1.21, 0.70) -185: bond ( 2.768, 2.470, 2.169) ( 2.795, 2.489, 2.176) ( 0.97, 0.79, 0.33) -185: angle (-228.121, 23.105, -12.124) (-228.109, 23.115, -12.121) ( 0.01, 0.04, 0.03) -185: torsion (-18.738, -51.579, 86.865) (-18.737, -51.574, 86.881) ( 0.00, 0.01, 0.02) -185: oop ( -0.643, -1.871, 3.129) ( -0.523, -1.527, 2.559) ( 7.71, 18.39, 18.22) -185: vdw ( -2.578, -3.373, -2.925) ( -2.577, -3.373, -2.925) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 53.994, 107.586, -72.680) ( 53.960, 107.403, -72.295) ( 0.06, 0.17, 0.53) -185: bond ( 4.664, -1.988, -0.584) ( 4.689, -1.967, -0.575) ( 0.53, 1.05, 0.52) -185: angle ( 30.408, 40.045, 38.844) ( 30.422, 40.056, 38.849) ( 0.05, 0.03, 0.01) -185: torsion ( 23.917, 67.645, -110.408) ( 23.918, 67.650, -110.396) ( 0.00, 0.01, 0.01) -185: oop ( 0.405, 1.150, -1.877) ( 0.331, 0.931, -1.519) ( 3.03, 19.03, 19.05) -185: vdw ( -5.400, 0.733, 1.346) ( -5.400, 0.733, 1.346) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-219.542, -42.542, -106.540) (-219.533, -42.595, -106.018) ( 0.00, 0.13, 0.49) -185: bond ( 9.694, 0.197, 1.892) ( 9.728, 0.218, 1.902) ( 0.34, 0.41, 0.51) -185: angle (-225.909, -61.230, -28.678) (-225.892, -61.214, -28.674) ( 0.01, 0.03, 0.01) -185: torsion ( 5.825, 17.750, -74.597) ( 5.826, 17.757, -74.582) ( 0.01, 0.04, 0.02) -185: oop ( 0.187, 0.512, -1.976) ( 0.145, 0.414, -1.483) ( 0.77, 4.98, 24.96) -185: vdw ( -9.340, 0.229, -3.180) ( -9.339, 0.229, -3.180) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-103.988, -378.716, -28.757) (-103.811, -378.276, -29.357) ( 0.17, 0.12, 2.09) -185: bond ( 5.906, -1.531, 0.403) ( 5.943, -1.502, 0.415) ( 0.63, 1.85, 0.49) -185: angle (-74.604, -284.643, -178.344) (-74.592, -284.628, -178.339) ( 0.02, 0.01, 0.00) -185: torsion (-28.510, -93.641, 147.850) (-28.509, -93.635, 147.866) ( 0.00, 0.01, 0.01) -185: oop ( -0.683, -2.271, 3.669) ( -0.556, -1.881, 3.036) ( 8.64, 17.19, 17.27) -185: vdw ( -6.097, 3.370, -2.335) ( -6.097, 3.371, -2.335) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (234.949, 78.410, 194.466) (235.045, 78.340, 193.137) ( 0.04, 0.09, 0.68) -185: bond (-10.131, -0.808, 0.668) (-10.097, -0.779, 0.668) ( 0.34, 2.32, 0.03) -185: angle (234.241, 52.030, 46.614) (234.258, 52.048, 46.615) ( 0.01, 0.04, 0.00) -185: torsion ( 0.764, 25.463, 141.630) ( 0.765, 25.465, 141.650) ( 0.02, 0.01, 0.01) -185: oop ( -0.150, 0.547, 6.594) ( -0.106, 0.427, 5.244) ( 0.65, 6.52, 20.47) -185: vdw ( 10.225, 1.178, -1.039) ( 10.225, 1.178, -1.039) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (103.309, 319.286, -232.860) (103.306, 319.605, -231.042) ( 0.00, 0.10, 0.78) -185: bond ( -5.496, 0.840, -0.583) ( -5.457, 0.878, -0.582) ( 0.70, 3.22, 0.04) -185: angle ( 99.415, 352.868, -36.595) ( 99.427, 352.888, -36.595) ( 0.01, 0.01, 0.00) -185: torsion ( 2.400, -30.742, -183.519) ( 2.401, -30.741, -183.498) ( 0.01, 0.00, 0.01) -185: oop ( 0.033, -1.277, -9.904) ( -0.021, -1.017, -8.109) ( 0.18, 20.38, 18.12) -185: vdw ( 6.957, -2.403, -2.258) ( 6.957, -2.403, -2.258) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-313.516, -162.733, 107.280) (-313.485, -162.746, 106.724) ( 0.01, 0.01, 0.52) -185: bond ( 1.436, 0.669, -0.084) ( 1.470, 0.696, -0.084) ( 2.43, 1.81, 0.00) -185: angle (-316.967, -170.821, 23.120) (-316.952, -170.805, 23.121) ( 0.00, 0.01, 0.00) -185: torsion ( 2.083, 6.673, 80.649) ( 2.083, 6.673, 80.671) ( 0.00, 0.00, 0.03) -185: oop ( 0.128, 0.337, 3.437) ( 0.110, 0.281, 2.859) ( 0.23, 1.88, 16.84) -185: vdw ( -0.195, 0.410, 0.157) ( -0.195, 0.410, 0.157) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (239.221, -18.397, 66.490) (239.245, -18.405, 66.061) ( 0.01, 0.05, 0.65) -185: bond ( -2.872, -3.159, 0.473) ( -2.844, -3.133, 0.474) ( 0.96, 0.82, 0.01) -185: angle (236.450, -26.016, 1.239) (236.462, -26.003, 1.239) ( 0.01, 0.05, 0.03) -185: torsion ( 2.401, 6.602, 63.163) ( 2.401, 6.602, 63.184) ( 0.00, 0.00, 0.03) -185: oop ( 0.090, 0.271, 2.597) ( 0.073, 0.223, 2.146) ( 0.15, 1.31, 17.36) -185: vdw ( 3.153, 3.905, -0.983) ( 3.153, 3.905, -0.983) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-58.372, -59.689, -117.312) (-58.318, -59.555, -116.461) ( 0.09, 0.22, 0.72) -185: bond ( -4.647, 1.930, -0.560) ( -4.622, 1.958, -0.559) ( 0.55, 1.48, 0.03) -185: angle (-52.538, -44.247, 17.989) (-52.523, -44.233, 17.990) ( 0.03, 0.03, 0.01) -185: torsion ( -6.022, -15.499, -132.273) ( -6.022, -15.498, -132.259) ( 0.00, 0.00, 0.01) -185: oop ( -0.077, -0.470, -4.290) ( -0.064, -0.379, -3.455) ( 0.10, 4.29, 19.46) -185: vdw ( 4.912, -1.402, 1.822) ( 4.913, -1.402, 1.822) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-151.248, -155.360, -2.039) (-151.224, -155.355, -2.266) ( 0.02, 0.00, 11.15) -185: bond ( 0.883, 8.752, -1.624) ( 0.901, 8.774, -1.606) ( 1.55, 0.24, 1.12) -185: angle (-164.678, -149.716, -0.681) (-164.668, -149.706, -0.675) ( 0.01, 0.01, 0.40) -185: torsion ( 10.920, -5.505, -3.117) ( 10.918, -5.505, -3.116) ( 0.01, 0.01, 0.03) -185: oop ( 0.013, 0.092, 0.954) ( 0.011, 0.067, 0.702) ( 0.00, 0.23, 24.07) -185: vdw ( 1.614, -8.984, 2.429) ( 1.614, -8.984, 2.429) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 ( 13.751, -24.647, -39.803) ( 13.766, -24.624, -39.582) ( 0.11, 0.09, 0.56) -185: bond ( -0.858, -0.484, 0.045) ( -0.847, -0.480, 0.045) ( 0.97, 0.18, 0.00) -185: angle ( 11.796, -20.447, 3.862) ( 11.797, -20.444, 3.862) ( 0.01, 0.02, 0.01) -185: torsion ( -0.709, -2.781, -43.150) ( -0.709, -2.781, -43.144) ( 0.00, 0.00, 0.01) -185: oop ( -0.009, -0.053, -0.741) ( -0.007, -0.037, -0.525) ( 0.00, 0.09, 15.98) -185: vdw ( 3.531, -0.882, 0.180) ( 3.531, -0.882, 0.180) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-34.984, -37.445, -8.191) (-34.968, -37.411, -7.953) ( 0.05, 0.09, 2.90) -185: bond ( -2.120, 1.944, -0.158) ( -2.112, 1.950, -0.158) ( 0.38, 0.35, 0.00) -185: angle (-35.398, -37.804, 6.546) (-35.397, -37.802, 6.545) ( 0.00, 0.01, 0.00) -185: torsion ( -0.309, -1.427, -13.490) ( -0.309, -1.427, -13.484) ( 0.00, 0.01, 0.04) -185: oop ( -0.021, -0.100, -0.952) ( -0.015, -0.075, -0.719) ( 0.01, 0.25, 22.11) -185: vdw ( 2.865, -0.058, -0.137) ( 2.865, -0.058, -0.137) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (166.639, 130.450, 95.534) (166.694, 130.564, 95.423) ( 0.03, 0.09, 0.12) -185: bond ( -0.427, -7.502, -4.745) ( -0.410, -7.481, -4.726) ( 0.73, 0.28, 0.40) -185: angle (171.435, 135.443, 86.513) (171.445, 135.451, 86.520) ( 0.01, 0.01, 0.01) -185: torsion ( -1.753, -4.467, 7.534) ( -1.753, -4.466, 7.537) ( 0.01, 0.02, 0.03) -185: oop ( -0.107, -0.320, 0.527) ( -0.079, -0.235, 0.388) ( 0.30, 2.71, 7.32) -185: vdw ( -2.509, 7.296, 5.704) ( -2.508, 7.296, 5.704) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 (-13.714, 13.703, 11.933) (-13.644, 13.889, 11.645) ( 0.51, 1.35, 2.42) -185: bond ( 0.886, 0.415, 0.424) ( 0.896, 0.417, 0.427) ( 0.92, 0.09, 0.10) -185: angle (-10.001, 17.493, 3.901) ( -9.999, 17.496, 3.901) ( 0.01, 0.01, 0.01) -185: torsion ( -1.208, -4.254, 6.691) ( -1.207, -4.253, 6.695) ( 0.01, 0.04, 0.07) -185: oop ( -0.196, -0.624, 1.022) ( -0.139, -0.445, 0.726) ( 1.13, 11.17, 28.95) -185: vdw ( -3.195, 0.674, -0.104) ( -3.195, 0.674, -0.104) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( 32.568, 31.600, 21.423) ( 32.536, 31.483, 21.634) ( 0.10, 0.37, 0.98) -185: bond ( 2.020, -1.650, -0.589) ( 2.029, -1.644, -0.588) ( 0.43, 0.34, 0.04) -185: angle ( 32.320, 30.184, 27.103) ( 32.321, 30.186, 27.104) ( 0.00, 0.00, 0.00) -185: torsion ( 0.868, 2.390, -3.694) ( 0.868, 2.391, -3.690) ( 0.01, 0.06, 0.11) -185: oop ( 0.170, 0.510, -0.839) ( 0.128, 0.384, -0.634) ( 0.72, 6.42, 17.23) -185: vdw ( -2.810, 0.165, -0.558) ( -2.810, 0.166, -0.558) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 83.517, 16.992, -11.075) ( 83.468, 16.852, -10.802) ( 0.06, 0.82, 2.46) -185: bond ( -0.553, 4.541, 2.614) ( -0.553, 4.557, 2.619) ( 0.01, 0.36, 0.21) -185: angle ( 82.083, -0.222, 17.717) ( 82.087, -0.222, 17.717) ( 0.01, 0.00, 0.00) -185: torsion ( 5.269, 15.175, -25.296) ( 5.270, 15.177, -25.292) ( 0.00, 0.01, 0.02) -185: oop ( 0.230, 0.713, -1.192) ( 0.176, 0.555, -0.929) ( 1.25, 11.24, 22.05) -185: vdw ( -3.512, -3.215, -4.917) ( -3.512, -3.215, -4.917) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-90.967, 16.173, 118.304) (-90.929, 16.057, 117.521) ( 0.04, 0.72, 0.66) -185: bond ( 0.210, -4.745, 0.834) ( 0.210, -4.724, 0.834) ( 0.00, 0.45, 0.06) -185: angle (-93.772, -4.843, -3.809) (-93.768, -4.843, -3.809) ( 0.00, 0.00, 0.00) -185: torsion ( -1.467, 21.186, 120.314) ( -1.467, 21.186, 120.320) ( 0.01, 0.00, 0.00) -185: oop ( -0.035, 0.621, 3.525) ( -0.002, 0.483, 2.736) ( 0.12, 8.56, 22.38) -185: vdw ( 4.097, 3.955, -2.560) ( 4.097, 3.955, -2.560) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-87.215, -43.200, -51.128) (-87.208, -43.194, -51.123) ( 0.01, 0.01, 0.01) -185: bond ( -0.306, 0.292, 0.237) ( -0.301, 0.298, 0.240) ( 0.16, 0.15, 0.08) -185: angle (-88.178, -61.843, -33.686) (-88.176, -61.842, -33.684) ( 0.00, 0.00, 0.00) -185: torsion ( -1.338, 15.260, -20.588) ( -1.338, 15.260, -20.588) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.607, 3.090, 2.908) ( 2.607, 3.090, 2.908) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-27.197, -58.402, -2.711) (-27.190, -58.398, -2.703) ( 0.02, 0.01, 0.29) -185: bond ( -1.957, 0.921, -2.164) ( -1.952, 0.923, -2.157) ( 0.29, 0.12, 0.32) -185: angle ( -7.421, -59.431, -18.712) ( -7.420, -59.428, -18.711) ( 0.01, 0.00, 0.00) -185: torsion (-18.345, -1.997, 15.745) (-18.345, -1.997, 15.745) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.527, 2.104, 2.420) ( 0.527, 2.104, 2.420) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 ( 11.122, -50.089, -42.997) ( 11.128, -50.082, -42.990) ( 0.05, 0.01, 0.02) -185: bond ( -1.164, -1.398, 1.214) ( -1.160, -1.393, 1.218) ( 0.34, 0.40, 0.36) -185: angle ( -6.372, -37.992, -49.495) ( -6.370, -37.991, -49.493) ( 0.02, 0.00, 0.00) -185: torsion ( 19.921, -12.925, 4.198) ( 19.921, -12.925, 4.198) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.263, 2.227, 1.086) ( -1.263, 2.227, 1.086) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( -0.246, 86.674, -3.924) ( -0.234, 86.677, -3.920) ( 0.28, 0.00, 0.10) -185: bond ( 2.839, 0.011, -1.453) ( 2.850, 0.011, -1.450) ( 0.39, 0.00, 0.20) -183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -183: angle ( -0.889, 1.308, 1.118) ( -0.889, 1.309, 1.119) ( 0.03, 0.03, 0.02) -183: strbnd ( 0.798, -1.129, -1.364) ( 0.798, -1.129, -1.364) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 (-11.601, -24.965, 0.763) (-11.600, -24.963, 0.763) ( 0.01, 0.01, 0.05) -183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -183: angle ( -0.888, 0.315, 1.704) ( -0.887, 0.315, 1.705) ( 0.03, 0.00, 0.03) -183: strbnd ( 0.799, -0.614, -1.659) ( 0.799, -0.614, -1.659) ( 0.00, 0.00, 0.00) -183: torsion ( -0.381, 0.135, -0.233) ( -0.381, 0.135, -0.233) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 10 # gradients -183: ok 11 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/PCH3-3.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -185: angle ( -1.405, 90.865, -2.095) ( -1.405, 90.868, -2.094) ( 0.03, 0.00, 0.07) -185: torsion ( -1.193, 0.324, -2.342) ( -1.193, 0.324, -2.343) ( 0.01, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.486, -4.526, 1.966) ( -0.486, -4.526, 1.966) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 29.339, 28.487, -18.032) ( 29.341, 28.492, -18.020) ( 0.01, 0.02, 0.07) -185: bond ( 0.383, 0.838, 1.790) ( 0.383, 0.841, 1.801) ( 0.02, 0.20, 0.61) -185: angle ( 32.234, 27.224, -19.575) ( 32.235, 27.226, -19.574) ( 0.01, 0.01, 0.00) -185: torsion ( -2.678, 1.270, -0.022) ( -2.679, 1.269, -0.022) ( 0.02, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.599, -0.845, -0.224) ( -0.599, -0.845, -0.224) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 77.507, 51.153, -0.184) ( 77.512, 51.160, -0.179) ( 0.01, 0.01, 0.09) -185: bond ( 0.256, -0.376, 0.294) ( 0.259, -0.370, 0.298) ( 0.08, 0.24, 0.12) -185: angle ( 84.291, 51.889, -9.001) ( 84.293, 51.890, -9.000) ( 0.00, 0.00, 0.01) -185: torsion ( -4.380, 2.836, 7.322) ( -4.381, 2.836, 7.322) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.659, -3.197, 1.201) ( -2.659, -3.197, 1.201) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 16 # gradients -185: ok 17 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (298.150, 97.504, -27.328) (298.201, 97.544, -27.307) ( 0.02, 0.04, 0.08) -185: bond (270.148, 57.230, -74.029) (270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) -185: angle ( -0.641, 0.285, -0.163) ( -0.629, 0.299, -0.154) ( 0.77, 0.40, 0.14) -185: torsion ( -0.291, 0.285, 0.476) ( -0.286, 0.290, 0.487) ( 0.15, 0.15, 0.51) -185: oop ( -0.005, 0.008, 0.016) ( 0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw ( 28.939, 39.697, 46.371) ( 28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 ( -0.049, 281.242, -143.091) ( -0.000, 281.292, -143.058) ( 0.24, 0.02, 0.02) -185: bond ( -0.026, 223.722, -177.596) ( 0.000, 223.752, -177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, 0.102, -0.415) ( -0.000, 0.115, -0.410) ( 0.03, 0.14, 0.23) -185: torsion ( -0.005, -0.107, -0.352) ( 0.000, -0.104, -0.338) ( 0.00, 0.03, 0.48) -185: oop ( -0.000, -0.006, -0.013) ( 0.000, -0.004, -0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, 57.531, 35.285) ( -0.000, 57.532, 35.285) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( -0.049, -281.337, -143.091) ( -0.000, -281.292, -143.058) ( 0.24, 0.02, 0.02) -185: bond ( -0.026, -223.783, -177.596) ( 0.000, -223.752, -177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, -0.129, -0.415) ( -0.000, -0.115, -0.410) ( 0.03, 0.17, 0.23) -185: torsion ( -0.005, 0.101, -0.352) ( -0.000, 0.104, -0.338) ( 0.00, 0.03, 0.48) -185: oop ( -0.000, 0.006, -0.013) ( 0.000, 0.004, -0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, -57.533, 35.285) ( -0.000, -57.532, 35.285) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (298.150, -97.594, -27.328) (298.201, -97.544, -27.307) ( 0.02, 0.05, 0.08) -185: bond (270.148, -57.277, -74.029) (270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) -185: angle ( -0.641, -0.313, -0.163) ( -0.629, -0.299, -0.154) ( 0.77, 0.44, 0.14) -185: torsion ( -0.291, -0.295, 0.476) ( -0.286, -0.290, 0.487) ( 0.15, 0.16, 0.51) -185: oop ( -0.005, -0.008, 0.016) ( 0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw ( 28.939, -39.700, 46.371) ( 28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-156.771, 186.884, -202.167) (-156.738, 186.928, -202.126) ( 0.02, 0.02, 0.02) -185: bond (-92.784, 168.051, -212.764) (-92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, 0.692, 0.134) ( -0.050, 0.706, 0.143) ( 0.07, 0.99, 0.12) -185: torsion ( 0.267, 0.221, -0.320) ( 0.273, 0.226, -0.310) ( 0.16, 0.11, 0.32) -185: oop ( 0.007, 0.003, -0.009) ( 0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, 17.918, 10.792) (-64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-156.771, -186.980, -202.167) (-156.738, -186.928, -202.126) ( 0.02, 0.03, 0.02) -185: bond (-92.784, -168.105, -212.764) (-92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, -0.721, 0.134) ( -0.050, -0.706, 0.143) ( 0.07, 1.04, 0.12) -185: torsion ( 0.267, -0.231, -0.320) ( 0.273, -0.226, -0.310) ( 0.16, 0.12, 0.32) -185: oop ( 0.007, -0.003, -0.009) ( 0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, -17.920, 10.792) (-64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-298.242, 97.504, -27.328) (-298.201, 97.544, -27.307) ( 0.01, 0.04, 0.08) -185: bond (-270.205, 57.230, -74.029) (-270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, 0.285, -0.163) ( 0.629, 0.299, -0.154) ( 0.74, 0.40, 0.14) -185: torsion ( 0.281, 0.285, 0.476) ( 0.286, 0.290, 0.487) ( 0.14, 0.15, 0.51) -185: oop ( 0.005, 0.008, 0.016) ( -0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw (-28.940, 39.697, 46.371) (-28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-298.242, -97.594, -27.328) (-298.201, -97.544, -27.307) ( 0.01, 0.05, 0.08) -185: bond (-270.205, -57.277, -74.029) (-270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, -0.313, -0.163) ( 0.629, -0.299, -0.154) ( 0.74, 0.44, 0.14) -185: torsion ( 0.281, -0.295, 0.476) ( 0.286, -0.290, 0.487) ( 0.14, 0.16, 0.51) -185: oop ( 0.005, -0.008, 0.016) ( -0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) -185: vdw (-28.940, -39.700, 46.371) (-28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (186.884, 202.096, 156.695) (186.928, 202.126, 156.738) ( 0.02, 0.02, 0.03) -185: bond (168.051, 212.732, 92.745) (168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, -0.152, 0.038) ( 0.706, -0.143, 0.050) ( 0.99, 0.14, 0.04) -185: torsion ( 0.221, 0.300, -0.279) ( 0.226, 0.310, -0.273) ( 0.11, 0.30, 0.17) -185: oop ( 0.003, 0.008, -0.008) ( -0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, -10.793, 64.199) ( 17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 27.266, 298.150, 97.504) ( 27.307, 298.201, 97.544) ( 0.15, 0.02, 0.04) -185: bond ( 74.008, 270.148, 57.230) ( 74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, -0.641, 0.285) ( 0.154, -0.629, 0.299) ( 0.13, 0.77, 0.40) -185: torsion ( -0.498, -0.291, 0.285) ( -0.487, -0.286, 0.290) ( 0.53, 0.15, 0.15) -185: oop ( -0.016, -0.005, 0.008) ( -0.007, 0.000, 0.003) ( 0.02, 0.00, 0.00) -185: vdw (-46.373, 28.939, 39.697) (-46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 27.266, -298.242, 97.504) ( 27.307, -298.201, 97.544) ( 0.15, 0.01, 0.04) -185: bond ( 74.008, -270.205, 57.230) ( 74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, 0.617, 0.285) ( 0.154, 0.629, 0.299) ( 0.13, 0.74, 0.40) -185: torsion ( -0.498, 0.281, 0.285) ( -0.487, 0.286, 0.290) ( 0.53, 0.14, 0.15) -185: oop ( -0.016, 0.005, 0.008) ( -0.007, -0.000, 0.003) ( 0.02, 0.00, 0.00) -185: vdw (-46.373, -28.940, 39.697) (-46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (186.884, -202.167, 156.695) (186.928, -202.126, 156.738) ( 0.02, 0.02, 0.03) -185: bond (168.051, -212.764, 92.745) (168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, 0.134, 0.038) ( 0.706, 0.143, 0.050) ( 0.99, 0.12, 0.04) -185: torsion ( 0.221, -0.320, -0.279) ( 0.226, -0.310, -0.273) ( 0.11, 0.32, 0.17) -185: oop ( 0.003, -0.009, -0.008) ( -0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, 10.792, 64.199) ( 17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (202.096, -156.771, -186.980) (202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) -185: bond (212.732, -92.784, -168.105) (212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, -0.061, -0.721) ( -0.143, -0.050, -0.706) ( 0.14, 0.07, 1.04) -185: torsion ( 0.300, 0.267, -0.231) ( 0.310, 0.273, -0.226) ( 0.30, 0.16, 0.12) -185: oop ( 0.008, 0.007, -0.003) ( 0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, -64.201, -17.920) (-10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-97.594, 27.266, -298.242) (-97.544, 27.307, -298.201) ( 0.05, 0.15, 0.01) -185: bond (-57.277, 74.008, -270.205) (-57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, 0.145, 0.617) ( -0.299, 0.154, 0.629) ( 0.44, 0.13, 0.74) -185: torsion ( -0.295, -0.498, 0.281) ( -0.290, -0.487, 0.286) ( 0.16, 0.53, 0.14) -185: oop ( -0.008, -0.016, 0.005) ( -0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) -185: vdw (-39.700, -46.373, -28.940) (-39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 (202.096, -156.771, 186.884) (202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) -185: bond (212.732, -92.784, 168.051) (212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, -0.061, 0.692) ( -0.143, -0.050, 0.706) ( 0.14, 0.07, 0.99) -185: torsion ( 0.300, 0.267, 0.221) ( 0.310, 0.273, 0.226) ( 0.30, 0.16, 0.11) -185: oop ( 0.008, 0.007, 0.003) ( 0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, -64.201, 17.918) (-10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-281.337, 143.041, -0.049) (-281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) -185: bond (-223.783, 177.585, -0.026) (-223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( -0.129, 0.404, -0.016) ( -0.115, 0.410, 0.000) ( 0.17, 0.23, 0.03) -185: torsion ( 0.101, 0.325, -0.005) ( 0.104, 0.338, -0.000) ( 0.03, 0.44, 0.00) -185: oop ( 0.006, 0.012, -0.000) ( 0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) -185: vdw (-57.533, -35.285, -0.002) (-57.532, -35.285, -0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (156.695, -186.980, -202.167) (156.738, -186.928, -202.126) ( 0.03, 0.03, 0.02) -185: bond ( 92.745, -168.105, -212.764) ( 92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, -0.721, 0.134) ( 0.050, -0.706, 0.143) ( 0.04, 1.04, 0.12) -185: torsion ( -0.279, -0.231, -0.320) ( -0.273, -0.226, -0.310) ( 0.17, 0.12, 0.32) -185: oop ( -0.008, -0.003, -0.009) ( -0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, -17.920, 10.792) ( 64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-186.980, 202.096, 156.695) (-186.928, 202.126, 156.738) ( 0.03, 0.02, 0.03) -185: bond (-168.105, 212.732, 92.745) (-168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, -0.152, 0.038) ( -0.706, -0.143, 0.050) ( 1.04, 0.14, 0.04) -185: torsion ( -0.231, 0.300, -0.279) ( -0.226, 0.310, -0.273) ( 0.12, 0.30, 0.17) -185: oop ( -0.003, 0.008, -0.008) ( 0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, -10.793, 64.199) (-17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-97.594, 27.266, 298.150) (-97.544, 27.307, 298.201) ( 0.05, 0.15, 0.02) -185: bond (-57.277, 74.008, 270.148) (-57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, 0.145, -0.641) ( -0.299, 0.154, -0.629) ( 0.44, 0.13, 0.77) -185: torsion ( -0.295, -0.498, -0.291) ( -0.290, -0.487, -0.286) ( 0.16, 0.53, 0.15) -185: oop ( -0.008, -0.016, -0.005) ( -0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) -185: vdw (-39.700, -46.373, 28.939) (-39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 97.504, 27.266, -298.242) ( 97.544, 27.307, -298.201) ( 0.04, 0.15, 0.01) -185: bond ( 57.230, 74.008, -270.205) ( 57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, 0.145, 0.617) ( 0.299, 0.154, 0.629) ( 0.40, 0.13, 0.74) -185: torsion ( 0.285, -0.498, 0.281) ( 0.290, -0.487, 0.286) ( 0.15, 0.53, 0.14) -185: oop ( 0.008, -0.016, 0.005) ( 0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) -185: vdw ( 39.697, -46.373, -28.940) ( 39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (156.695, 186.884, -202.167) (156.738, 186.928, -202.126) ( 0.03, 0.02, 0.02) -185: bond ( 92.745, 168.051, -212.764) ( 92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, 0.692, 0.134) ( 0.050, 0.706, 0.143) ( 0.04, 0.99, 0.12) -185: torsion ( -0.279, 0.221, -0.320) ( -0.273, 0.226, -0.310) ( 0.17, 0.11, 0.32) -185: oop ( -0.008, 0.003, -0.009) ( -0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, 17.918, 10.792) ( 64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (143.041, -0.049, 281.242) (143.058, 0.000, 281.292) ( 0.01, 0.24, 0.02) -185: bond (177.585, -0.026, 223.722) (177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) -185: angle ( 0.404, -0.016, 0.102) ( 0.410, -0.000, 0.115) ( 0.23, 0.03, 0.14) -185: torsion ( 0.325, -0.005, -0.107) ( 0.338, 0.000, -0.104) ( 0.44, 0.00, 0.03) -185: oop ( 0.012, -0.000, -0.006) ( 0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) -185: vdw (-35.285, -0.002, 57.531) (-35.285, 0.000, 57.532) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (202.096, 156.695, -186.980) (202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) -185: bond (212.732, 92.745, -168.105) (212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, 0.038, -0.721) ( -0.143, 0.050, -0.706) ( 0.14, 0.04, 1.04) -181: bond ( 1.922, 0.917, 0.032) ( 1.927, 0.922, 0.032) ( 0.28, 0.47, 0.00) -181: angle ( -9.984, 2.922, 1.064) ( -9.983, 2.923, 1.065) ( 0.02, 0.05, 0.01) -181: strbnd (-10.267, 7.335, 1.838) (-10.267, 7.335, 1.838) ( 0.00, 0.00, 0.00) -181: torsion ( -0.034, 0.453, -2.054) ( -0.034, 0.453, -2.053) ( 0.00, 0.00, 0.06) -181: oop ( -0.004, 0.086, -0.378) ( -0.003, 0.072, -0.317) ( 0.00, 0.12, 2.29) -181: vdw ( -6.756, -10.594, -1.657) ( -6.755, -10.594, -1.657) ( 0.00, 0.00, 0.00) -181: electro ( 3.862, -1.910, -1.080) ( 3.862, -1.910, -1.080) ( 0.00, 0.00, 0.00) -181: 13 ( 11.035, -18.539, -9.258) ( 11.043, -18.545, -9.206) ( 0.07, 0.03, 0.56) -181: bond ( 3.557, 7.206, 1.481) ( 3.562, 7.211, 1.482) ( 0.15, 0.07, 0.03) -181: angle ( 3.498, -21.802, -5.738) ( 3.500, -21.801, -5.738) ( 0.04, 0.01, 0.00) -181: strbnd ( 11.124, 5.598, 1.224) ( 11.124, 5.598, 1.224) ( 0.00, 0.00, 0.00) -181: torsion ( -0.010, 0.214, -0.783) ( -0.010, 0.214, -0.782) ( 0.00, 0.00, 0.10) -181: oop ( -0.007, 0.075, -0.292) ( -0.006, 0.062, -0.242) ( 0.00, 0.09, 1.46) -181: vdw ( -8.946, -9.231, -4.972) ( -8.946, -9.231, -4.972) ( 0.00, 0.00, 0.00) -181: electro ( 1.819, -0.598, -0.177) ( 1.819, -0.598, -0.177) ( 0.00, 0.00, 0.00) -181: 14 (-13.572, -2.062, 4.766) (-13.566, -2.037, 4.696) ( 0.04, 1.21, 1.46) -181: bond (-26.978, 13.126, 4.300) (-26.972, 13.131, 4.300) ( 0.02, 0.03, 0.01) -181: angle (-18.118, -9.493, 4.254) (-18.116, -9.491, 4.254) ( 0.01, 0.02, 0.00) -181: strbnd ( 29.827, -3.579, -1.396) ( 29.826, -3.579, -1.395) ( 0.00, 0.00, 0.01) -181: torsion ( -0.134, -1.037, 2.744) ( -0.134, -1.037, 2.746) ( 0.00, 0.01, 0.04) -181: oop ( 0.011, -0.106, 0.410) ( 0.009, -0.087, 0.339) ( 0.00, 0.20, 2.94) -181: vdw ( 1.699, -1.418, -5.301) ( 1.699, -1.418, -5.301) ( 0.01, 0.01, 0.00) -181: electro ( 0.121, 0.445, -0.246) ( 0.121, 0.445, -0.246) ( 0.00, 0.00, 0.00) -181: 15 ( 12.500, -13.787, -4.766) ( 12.462, -13.787, -4.588) ( 0.30, 0.01, 3.74) -181: bond ( -5.136, -10.558, -3.032) ( -5.131, -10.553, -3.032) ( 0.09, 0.04, 0.02) -181: angle ( 2.758, -11.175, 3.017) ( 2.760, -11.174, 3.017) ( 0.07, 0.02, 0.00) -181: strbnd ( 9.858, -2.806, -1.156) ( 9.859, -2.806, -1.156) ( 0.00, 0.00, 0.01) -181: torsion ( -0.006, 0.855, -3.398) ( -0.006, 0.855, -3.397) ( 0.00, 0.01, 0.04) -181: oop ( 0.274, 0.043, -1.066) ( 0.229, 0.036, -0.889) ( 1.23, 0.03, 16.55) -181: vdw ( 6.480, 9.337, 1.077) ( 6.480, 9.337, 1.077) ( 0.00, 0.00, 0.00) -181: electro ( -1.729, 0.517, -0.209) ( -1.729, 0.517, -0.209) ( 0.00, 0.00, 0.00) -181: 16 (-16.865, 18.909, 6.325) (-16.857, 18.931, 6.271) ( 0.04, 0.12, 0.85) -181: bond ( 8.237, -4.438, -0.410) ( 8.242, -4.433, -0.410) ( 0.06, 0.11, 0.02) -181: angle (-15.113, 19.214, 5.231) (-15.111, 19.215, 5.231) ( 0.01, 0.01, 0.00) -181: strbnd ( -4.665, -2.331, -0.554) ( -4.666, -2.331, -0.554) ( 0.00, 0.01, 0.00) -181: torsion ( 0.007, 0.399, -1.363) ( 0.007, 0.399, -1.362) ( 0.00, 0.00, 0.09) -181: oop ( -0.002, -0.093, 0.333) ( -0.001, -0.078, 0.278) ( 0.00, 0.14, 1.84) -181: vdw ( -7.680, 8.051, 3.527) ( -7.680, 8.051, 3.527) ( 0.00, 0.00, 0.00) -181: electro ( 2.351, -1.893, -0.439) ( 2.351, -1.893, -0.439) ( 0.00, 0.00, 0.00) -181: 17 ( -6.733, 21.609, 7.933) ( -6.728, 21.608, 7.955) ( 0.08, 0.00, 0.28) -181: bond ( 2.115, 1.161, -0.091) ( 2.119, 1.164, -0.091) ( 0.20, 0.31, 0.00) -181: angle ( 25.721, 28.686, 2.043) ( 25.721, 28.687, 2.043) ( 0.00, 0.00, 0.01) -181: strbnd (-34.795, -0.918, 2.926) (-34.795, -0.918, 2.926) ( 0.00, 0.00, 0.01) -181: torsion ( 0.088, -0.609, 5.097) ( 0.088, -0.609, 5.098) ( 0.00, 0.00, 0.01) -181: oop ( -0.003, 0.029, -0.113) ( -0.002, 0.024, -0.092) ( 0.00, 0.02, 0.25) -185: torsion ( 0.300, -0.279, -0.231) ( 0.310, -0.273, -0.226) ( 0.30, 0.17, 0.12) -185: oop ( 0.008, -0.008, -0.003) ( 0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, 64.199, -17.920) (-10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-27.328, -298.242, 97.504) (-27.307, -298.201, 97.544) ( 0.08, 0.01, 0.04) -185: bond (-74.029, -270.205, 57.230) (-74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, 0.617, 0.285) ( -0.154, 0.629, 0.299) ( 0.14, 0.74, 0.40) -185: torsion ( 0.476, 0.281, 0.285) ( 0.487, 0.286, 0.290) ( 0.51, 0.14, 0.15) -185: oop ( 0.016, 0.005, 0.008) ( 0.007, -0.000, 0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, -28.940, 39.697) ( 46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 (-97.594, -27.328, -298.242) (-97.544, -27.307, -298.201) ( 0.05, 0.08, 0.01) -185: bond (-57.277, -74.029, -270.205) (-57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, -0.163, 0.617) ( -0.299, -0.154, 0.629) ( 0.44, 0.14, 0.74) -185: torsion ( -0.295, 0.476, 0.281) ( -0.290, 0.487, 0.286) ( 0.16, 0.51, 0.14) -185: oop ( -0.008, 0.016, 0.005) ( -0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) -185: vdw (-39.700, 46.371, -28.940) (-39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-186.980, -202.167, 156.695) (-186.928, -202.126, 156.738) ( 0.03, 0.02, 0.03) -185: bond (-168.105, -212.764, 92.745) (-168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, 0.134, 0.038) ( -0.706, 0.143, 0.050) ( 1.04, 0.12, 0.04) -185: torsion ( -0.231, -0.320, -0.279) ( -0.226, -0.310, -0.273) ( 0.12, 0.32, 0.17) -185: oop ( -0.003, -0.009, -0.008) ( 0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, 10.792, 64.199) (-17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (202.096, 156.695, 186.884) (202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) -185: bond (212.732, 92.745, 168.051) (212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( -0.152, 0.038, 0.692) ( -0.143, 0.050, 0.706) ( 0.14, 0.04, 0.99) -185: torsion ( 0.300, -0.279, 0.221) ( 0.310, -0.273, 0.226) ( 0.30, 0.17, 0.11) -185: oop ( 0.008, -0.008, 0.003) ( 0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw (-10.793, 64.199, 17.918) (-10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-281.337, -143.091, -0.049) (-281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) -185: bond (-223.783, -177.596, -0.026) (-223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( -0.129, -0.415, -0.016) ( -0.115, -0.410, 0.000) ( 0.17, 0.23, 0.03) -185: torsion ( 0.101, -0.352, -0.005) ( 0.104, -0.338, -0.000) ( 0.03, 0.48, 0.00) -185: oop ( 0.006, -0.013, -0.000) ( 0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) -185: vdw (-57.533, 35.285, -0.002) (-57.532, 35.285, -0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 97.504, -27.328, -298.242) ( 97.544, -27.307, -298.201) ( 0.04, 0.08, 0.01) -185: bond ( 57.230, -74.029, -270.205) ( 57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, -0.163, 0.617) ( 0.299, -0.154, 0.629) ( 0.40, 0.14, 0.74) -185: torsion ( 0.285, 0.476, 0.281) ( 0.290, 0.487, 0.286) ( 0.15, 0.51, 0.14) -185: oop ( 0.008, 0.016, 0.005) ( 0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) -185: vdw ( 39.697, 46.371, -28.940) ( 39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (281.242, 143.041, -0.049) (281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) -185: bond (223.722, 177.585, -0.026) (223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( 0.102, 0.404, -0.016) ( 0.115, 0.410, 0.000) ( 0.14, 0.23, 0.03) -185: torsion ( -0.107, 0.325, -0.005) ( -0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00) -185: oop ( -0.006, 0.012, -0.000) ( -0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) -185: vdw ( 57.531, -35.285, -0.002) ( 57.532, -35.285, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (143.041, -0.049, -281.337) (143.058, 0.000, -281.292) ( 0.01, 0.24, 0.02) -185: bond (177.585, -0.026, -223.783) (177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) -185: angle ( 0.404, -0.016, -0.129) ( 0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) -185: torsion ( 0.325, -0.005, 0.101) ( 0.338, 0.000, 0.104) ( 0.44, 0.00, 0.03) -185: oop ( 0.012, -0.000, 0.006) ( 0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) -185: vdw (-35.285, -0.002, -57.533) (-35.285, -0.000, -57.532) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (-27.328, 298.150, 97.504) (-27.307, 298.201, 97.544) ( 0.08, 0.02, 0.04) -185: bond (-74.029, 270.148, 57.230) (-74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, -0.641, 0.285) ( -0.154, -0.629, 0.299) ( 0.14, 0.77, 0.40) -185: torsion ( 0.476, -0.291, 0.285) ( 0.487, -0.286, 0.290) ( 0.51, 0.15, 0.15) -185: oop ( 0.016, -0.005, 0.008) ( 0.007, 0.000, 0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, 28.939, 39.697) ( 46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (-97.594, -27.328, 298.150) (-97.544, -27.307, 298.201) ( 0.05, 0.08, 0.02) -185: bond (-57.277, -74.029, 270.148) (-57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( -0.313, -0.163, -0.641) ( -0.299, -0.154, -0.629) ( 0.44, 0.14, 0.77) -185: torsion ( -0.295, 0.476, -0.291) ( -0.290, 0.487, -0.286) ( 0.16, 0.51, 0.15) -185: oop ( -0.008, 0.016, -0.005) ( -0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) -185: vdw (-39.700, 46.371, 28.939) (-39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 (281.242, -143.091, -0.049) (281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) -185: bond (223.722, -177.596, -0.026) (223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) -185: angle ( 0.102, -0.415, -0.016) ( 0.115, -0.410, 0.000) ( 0.14, 0.23, 0.03) -185: torsion ( -0.107, -0.352, -0.005) ( -0.104, -0.338, 0.000) ( 0.03, 0.48, 0.00) -185: oop ( -0.006, -0.013, -0.000) ( -0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) -185: vdw ( 57.531, 35.285, -0.002) ( 57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 (-202.167, 156.695, -186.980) (-202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) -185: bond (-212.764, 92.745, -168.105) (-212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, 0.038, -0.721) ( 0.143, 0.050, -0.706) ( 0.12, 0.04, 1.04) -185: torsion ( -0.320, -0.279, -0.231) ( -0.310, -0.273, -0.226) ( 0.32, 0.17, 0.12) -185: oop ( -0.009, -0.008, -0.003) ( -0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, 64.199, -17.920) ( 10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-202.167, 156.695, 186.884) (-202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) -181: vdw ( 0.333, -8.190, -5.814) ( 0.333, -8.190, -5.813) ( 0.00, 0.00, 0.00) -181: electro ( -0.192, 1.450, 3.884) ( -0.192, 1.450, 3.884) ( 0.00, 0.00, 0.00) -181: 18 ( 5.790, -10.626, -8.101) ( 5.796, -10.620, -8.095) ( 0.10, 0.05, 0.07) -181: bond ( 8.725, -11.934, -3.140) ( 8.729, -11.929, -3.136) ( 0.04, 0.04, 0.13) -181: angle ( -9.764, -7.159, -6.067) ( -9.762, -7.157, -6.065) ( 0.02, 0.03, 0.03) -181: strbnd ( -5.015, 10.337, 3.735) ( -5.015, 10.336, 3.735) ( 0.00, 0.02, 0.02) -181: torsion ( -0.197, 1.065, -2.228) ( -0.197, 1.065, -2.228) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 10.854, -1.808, 0.220) ( 10.854, -1.808, 0.220) ( 0.00, 0.00, 0.00) -181: electro ( 1.186, -1.127, -0.621) ( 1.186, -1.127, -0.621) ( 0.00, 0.00, 0.00) -181: 19 ( 3.262, -11.126, 7.782) ( 3.268, -11.121, 7.787) ( 0.17, 0.05, 0.06) -181: bond ( 1.121, -2.081, 3.281) ( 1.125, -2.077, 3.285) ( 0.37, 0.19, 0.12) -181: angle ( -4.420, -2.772, 7.469) ( -4.418, -2.771, 7.471) ( 0.04, 0.06, 0.02) -181: strbnd ( 0.275, 1.768, -3.446) ( 0.274, 1.768, -3.447) ( 0.01, 0.03, 0.03) -181: torsion ( 2.173, -4.215, -2.094) ( 2.173, -4.215, -2.094) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.113, -3.826, 2.573) ( 4.113, -3.826, 2.573) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 20 ( -6.870, 36.702, -5.681) ( -6.722, 36.693, -6.048) ( 2.15, 0.02, 6.46) -181: bond (-25.048, -5.303, -9.231) (-25.043, -5.295, -9.230) ( 0.02, 0.16, 0.01) -181: angle ( 27.154, 45.020, 3.962) ( 27.157, 45.022, 3.962) ( 0.01, 0.01, 0.00) -181: strbnd ( -8.325, 2.343, -3.287) ( -8.326, 2.342, -3.287) ( 0.01, 0.03, 0.00) -181: torsion ( -0.784, 0.421, 0.854) ( -0.784, 0.421, 0.855) ( 0.01, 0.00, 0.10) -181: oop ( -0.853, 0.117, 2.254) ( -0.713, 0.098, 1.885) (11.97, 0.23, 16.38) -181: vdw ( -7.531, -5.686, -2.010) ( -7.531, -5.686, -2.010) ( 0.00, 0.00, 0.00) -181: electro ( 8.518, -0.209, 1.778) ( 8.518, -0.209, 1.778) ( 0.00, 0.00, 0.00) -181: 21 (-22.969, 25.239, -11.051) (-22.997, 25.251, -10.962) ( 0.12, 0.05, 0.80) -181: bond ( 1.411, -0.192, 0.529) ( 1.413, -0.184, 0.530) ( 0.16, 0.16, 0.02) -181: angle (-46.884, 20.267, -18.839) (-46.882, 20.268, -18.839) ( 0.00, 0.00, 0.00) -181: strbnd ( 12.752, 3.510, 4.513) ( 12.751, 3.510, 4.513) ( 0.00, 0.00, 0.00) -181: torsion ( -0.598, 0.098, 1.696) ( -0.597, 0.098, 1.697) ( 0.01, 0.00, 0.05) -181: oop ( 0.246, -0.028, -0.654) ( 0.213, -0.025, -0.567) ( 0.80, 0.01, 5.70) -181: vdw ( 4.514, 7.067, -1.941) ( 4.514, 7.067, -1.941) ( 0.00, 0.00, 0.00) -181: electro ( 5.590, -5.484, 3.645) ( 5.590, -5.484, 3.645) ( 0.00, 0.00, 0.00) -181: 22 ( 25.973, -4.939, 11.390) ( 25.954, -4.927, 11.463) ( 0.08, 0.25, 0.64) -181: bond ( 5.877, -7.278, 2.737) ( 5.883, -7.273, 2.738) ( 0.10, 0.07, 0.03) -181: angle ( 43.794, -7.031, 17.104) ( 43.796, -7.028, 17.104) ( 0.00, 0.03, 0.00) -181: strbnd (-22.680, -3.722, -8.477) (-22.681, -3.722, -8.477) ( 0.00, 0.01, 0.00) -181: torsion ( 0.130, -0.036, -0.336) ( 0.130, -0.036, -0.335) ( 0.00, 0.00, 0.04) -181: oop ( 0.109, -0.020, -0.288) ( 0.082, -0.015, -0.218) ( 0.29, 0.01, 2.03) -181: vdw ( -2.056, 15.026, 0.263) ( -2.056, 15.026, 0.263) ( 0.00, 0.00, 0.00) -181: electro ( 0.800, -1.878, 0.388) ( 0.800, -1.878, 0.388) ( 0.00, 0.00, 0.00) -181: 23 (-28.137, -37.839, -8.334) (-28.148, -37.828, -8.283) ( 0.04, 0.03, 0.61) -181: bond ( -0.604, -30.983, 1.773) ( -0.599, -30.977, 1.774) ( 0.32, 0.02, 0.05) -185: bond (-212.764, 92.745, 168.051) (-212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, 0.038, 0.692) ( 0.143, 0.050, 0.706) ( 0.12, 0.04, 0.99) -185: torsion ( -0.320, -0.279, 0.221) ( -0.310, -0.273, 0.226) ( 0.32, 0.17, 0.11) -185: oop ( -0.009, -0.008, 0.003) ( -0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, 64.199, 17.918) ( 10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (-143.091, -0.049, 281.242) (-143.058, -0.000, 281.292) ( 0.02, 0.24, 0.02) -185: bond (-177.596, -0.026, 223.722) (-177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) -185: angle ( -0.415, -0.016, 0.102) ( -0.410, 0.000, 0.115) ( 0.23, 0.03, 0.14) -185: torsion ( -0.352, -0.005, -0.107) ( -0.338, 0.000, -0.104) ( 0.48, 0.00, 0.03) -185: oop ( -0.013, -0.000, -0.006) ( -0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) -185: vdw ( 35.285, -0.002, 57.531) ( 35.285, -0.000, 57.532) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 (-202.167, -156.771, -186.980) (-202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) -185: bond (-212.764, -92.784, -168.105) (-212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, -0.061, -0.721) ( 0.143, -0.050, -0.706) ( 0.12, 0.07, 1.04) -185: torsion ( -0.320, 0.267, -0.231) ( -0.310, 0.273, -0.226) ( 0.32, 0.16, 0.12) -185: oop ( -0.009, 0.007, -0.003) ( -0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, -64.201, -17.920) ( 10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 (-202.167, -156.771, 186.884) (-202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) -185: bond (-212.764, -92.784, 168.051) (-212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) -185: angle ( 0.134, -0.061, 0.692) ( 0.143, -0.050, 0.706) ( 0.12, 0.07, 0.99) -185: torsion ( -0.320, 0.267, 0.221) ( -0.310, 0.273, 0.226) ( 0.32, 0.16, 0.11) -185: oop ( -0.009, 0.007, 0.003) ( -0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 10.792, -64.201, 17.918) ( 10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 ( 97.504, -27.328, 298.150) ( 97.544, -27.307, 298.201) ( 0.04, 0.08, 0.02) -185: bond ( 57.230, -74.029, 270.148) ( 57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, -0.163, -0.641) ( 0.299, -0.154, -0.629) ( 0.40, 0.14, 0.77) -185: torsion ( 0.285, 0.476, -0.291) ( 0.290, 0.487, -0.286) ( 0.15, 0.51, 0.15) -185: oop ( 0.008, 0.016, -0.005) ( 0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) -185: vdw ( 39.697, 46.371, 28.939) ( 39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 (-186.980, -202.167, -156.771) (-186.928, -202.126, -156.738) ( 0.03, 0.02, 0.02) -185: bond (-168.105, -212.764, -92.784) (-168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, 0.134, -0.061) ( -0.706, 0.143, -0.050) ( 1.04, 0.12, 0.07) -185: torsion ( -0.231, -0.320, 0.267) ( -0.226, -0.310, 0.273) ( 0.12, 0.32, 0.16) -185: oop ( -0.003, -0.009, 0.007) ( 0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, 10.792, -64.201) (-17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 (-298.242, 97.504, 27.266) (-298.201, 97.544, 27.307) ( 0.01, 0.04, 0.15) -185: bond (-270.205, 57.230, 74.008) (-270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, 0.285, 0.145) ( 0.629, 0.299, 0.154) ( 0.74, 0.40, 0.13) -185: torsion ( 0.281, 0.285, -0.498) ( 0.286, 0.290, -0.487) ( 0.14, 0.15, 0.53) -185: oop ( 0.005, 0.008, -0.016) ( -0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw (-28.940, 39.697, -46.373) (-28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 43 (186.884, -202.167, -156.771) (186.928, -202.126, -156.738) ( 0.02, 0.02, 0.02) -185: bond (168.051, -212.764, -92.784) (168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, 0.134, -0.061) ( 0.706, 0.143, -0.050) ( 0.99, 0.12, 0.07) -185: torsion ( 0.221, -0.320, 0.267) ( 0.226, -0.310, 0.273) ( 0.11, 0.32, 0.16) -185: oop ( 0.003, -0.009, 0.007) ( -0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, 10.792, -64.201) ( 17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 44 ( 27.266, 298.150, -97.594) ( 27.307, 298.201, -97.544) ( 0.15, 0.02, 0.05) -185: bond ( 74.008, 270.148, -57.277) ( 74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, -0.641, -0.313) ( 0.154, -0.629, -0.299) ( 0.13, 0.77, 0.44) -185: torsion ( -0.498, -0.291, -0.295) ( -0.487, -0.286, -0.290) ( 0.53, 0.15, 0.16) -185: oop ( -0.016, -0.005, -0.008) ( -0.007, 0.000, -0.003) ( 0.02, 0.00, 0.00) -185: vdw (-46.373, 28.939, -39.700) (-46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 45 (-27.328, 298.150, -97.594) (-27.307, 298.201, -97.544) ( 0.08, 0.02, 0.05) -185: bond (-74.029, 270.148, -57.277) (-74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, -0.641, -0.313) ( -0.154, -0.629, -0.299) ( 0.14, 0.77, 0.44) -185: torsion ( 0.476, -0.291, -0.295) ( 0.487, -0.286, -0.290) ( 0.51, 0.15, 0.16) -185: oop ( 0.016, -0.005, -0.008) ( 0.007, 0.000, -0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, 28.939, -39.700) ( 46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 46 ( 27.266, -298.242, -97.594) ( 27.307, -298.201, -97.544) ( 0.15, 0.01, 0.05) -185: bond ( 74.008, -270.205, -57.277) ( 74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( 0.145, 0.617, -0.313) ( 0.154, 0.629, -0.299) ( 0.13, 0.74, 0.44) -185: torsion ( -0.498, 0.281, -0.295) ( -0.487, 0.286, -0.290) ( 0.53, 0.14, 0.16) -185: oop ( -0.016, 0.005, -0.008) ( -0.007, -0.000, -0.003) ( 0.02, 0.00, 0.00) -185: vdw (-46.373, -28.940, -39.700) (-46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 47 (-156.771, -186.980, 202.096) (-156.738, -186.928, 202.126) ( 0.02, 0.03, 0.02) -185: bond (-92.784, -168.105, 212.732) (-92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, -0.721, -0.152) ( -0.050, -0.706, -0.143) ( 0.07, 1.04, 0.14) -185: torsion ( 0.267, -0.231, 0.300) ( 0.273, -0.226, 0.310) ( 0.16, 0.12, 0.30) -185: oop ( 0.007, -0.003, 0.008) ( 0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, -17.920, -10.793) (-64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 48 (-143.091, -0.049, -281.337) (-143.058, -0.000, -281.292) ( 0.02, 0.24, 0.02) -185: bond (-177.596, -0.026, -223.783) (-177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) -185: angle ( -0.415, -0.016, -0.129) ( -0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) -185: torsion ( -0.352, -0.005, 0.101) ( -0.338, -0.000, 0.104) ( 0.48, 0.00, 0.03) -185: oop ( -0.013, -0.000, 0.006) ( -0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) -185: vdw ( 35.285, -0.002, -57.533) ( 35.285, 0.000, -57.532) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 49 ( 97.504, 27.266, 298.150) ( 97.544, 27.307, 298.201) ( 0.04, 0.15, 0.02) -185: bond ( 57.230, 74.008, 270.148) ( 57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) -185: angle ( 0.285, 0.145, -0.641) ( 0.299, 0.154, -0.629) ( 0.40, 0.13, 0.77) -185: torsion ( 0.285, -0.498, -0.291) ( 0.290, -0.487, -0.286) ( 0.15, 0.53, 0.15) -185: oop ( 0.008, -0.016, -0.005) ( 0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) -185: vdw ( 39.697, -46.373, 28.939) ( 39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 50 (-186.980, 202.096, -156.771) (-186.928, 202.126, -156.738) ( 0.03, 0.02, 0.02) -185: bond (-168.105, 212.732, -92.784) (-168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( -0.721, -0.152, -0.061) ( -0.706, -0.143, -0.050) ( 1.04, 0.14, 0.07) -185: torsion ( -0.231, 0.300, 0.267) ( -0.226, 0.310, 0.273) ( 0.12, 0.30, 0.16) -185: oop ( -0.003, 0.008, 0.007) ( 0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-17.920, -10.793, -64.201) (-17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 51 (-27.328, -298.242, -97.594) (-27.307, -298.201, -97.544) ( 0.08, 0.01, 0.05) -185: bond (-74.029, -270.205, -57.277) (-74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) -185: angle ( -0.163, 0.617, -0.313) ( -0.154, 0.629, -0.299) ( 0.14, 0.74, 0.44) -185: torsion ( 0.476, 0.281, -0.295) ( 0.487, 0.286, -0.290) ( 0.51, 0.14, 0.16) -185: oop ( 0.016, 0.005, -0.008) ( 0.007, -0.000, -0.003) ( 0.01, 0.00, 0.00) -185: vdw ( 46.371, -28.940, -39.700) ( 46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 52 (156.695, -186.980, 202.096) (156.738, -186.928, 202.126) ( 0.03, 0.03, 0.02) -185: bond ( 92.745, -168.105, 212.732) ( 92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, -0.721, -0.152) ( 0.050, -0.706, -0.143) ( 0.04, 1.04, 0.14) -185: torsion ( -0.279, -0.231, 0.300) ( -0.273, -0.226, 0.310) ( 0.17, 0.12, 0.30) -185: oop ( -0.008, -0.003, 0.008) ( -0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, -17.920, -10.793) ( 64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 53 (298.150, 97.504, 27.266) (298.201, 97.544, 27.307) ( 0.02, 0.04, 0.15) -185: bond (270.148, 57.230, 74.008) (270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( -0.641, 0.285, 0.145) ( -0.629, 0.299, 0.154) ( 0.77, 0.40, 0.13) -185: torsion ( -0.291, 0.285, -0.498) ( -0.286, 0.290, -0.487) ( 0.15, 0.15, 0.53) -185: oop ( -0.005, 0.008, -0.016) ( 0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw ( 28.939, 39.697, -46.373) ( 28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 54 ( -0.049, 281.242, 143.041) ( 0.000, 281.292, 143.058) ( 0.24, 0.02, 0.01) -185: bond ( -0.026, 223.722, 177.585) ( 0.000, 223.752, 177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, 0.102, 0.404) ( 0.000, 0.115, 0.410) ( 0.03, 0.14, 0.23) -185: torsion ( -0.005, -0.107, 0.325) ( 0.000, -0.104, 0.338) ( 0.00, 0.03, 0.44) -185: oop ( -0.000, -0.006, 0.012) ( 0.000, -0.004, 0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, 57.531, -35.285) ( 0.000, 57.532, -35.285) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 55 (156.695, 186.884, 202.096) (156.738, 186.928, 202.126) ( 0.03, 0.02, 0.02) -181: angle (-36.863, -14.117, -12.692) (-36.861, -14.115, -12.691) ( 0.01, 0.01, 0.00) -181: strbnd ( 7.549, 3.290, 2.655) ( 7.548, 3.290, 2.655) ( 0.01, 0.03, 0.01) -181: torsion ( 0.142, -0.020, -0.374) ( 0.142, -0.020, -0.373) ( 0.00, 0.00, 0.04) -181: oop ( 0.061, -0.009, -0.157) ( 0.042, -0.006, -0.109) ( 0.11, 0.00, 0.76) -181: vdw ( 4.758, 7.545, 1.424) ( 4.758, 7.546, 1.424) ( 0.00, 0.00, 0.00) -181: electro ( -3.179, -3.546, -0.964) ( -3.179, -3.546, -0.964) ( 0.00, 0.00, 0.00) -181: 24 (-10.644, 46.320, -7.304) (-10.601, 46.321, -7.383) ( 0.41, 0.00, 1.07) -181: bond ( -7.128, 36.476, -5.032) ( -7.118, 36.481, -5.030) ( 0.14, 0.02, 0.03) -181: angle ( 3.045, 5.260, 0.441) ( 3.047, 5.262, 0.441) ( 0.07, 0.05, 0.02) -181: strbnd ( 3.284, 4.936, 0.917) ( 3.283, 4.934, 0.917) ( 0.03, 0.02, 0.03) -181: torsion ( -0.033, -0.002, 0.110) ( -0.033, -0.002, 0.110) ( 0.00, 0.00, 0.01) -181: oop ( -0.164, 0.025, 0.425) ( -0.132, 0.020, 0.344) ( 0.53, 0.01, 3.44) -181: vdw ( 3.476, -4.869, 1.621) ( 3.476, -4.869, 1.621) ( 0.00, 0.00, 0.00) -181: electro (-13.123, 4.494, -5.786) (-13.123, 4.494, -5.786) ( 0.00, 0.00, 0.00) -181: 25 ( 2.890, -52.759, 7.938) ( 2.866, -52.746, 8.021) ( 0.81, 0.03, 1.05) -181: bond ( 8.283, 2.133, 2.726) ( 8.290, 2.140, 2.727) ( 0.08, 0.31, 0.03) -181: angle ( -6.422, -45.385, 1.001) ( -6.420, -45.383, 1.001) ( 0.02, 0.01, 0.03) -181: strbnd (-10.186, -7.939, -3.501) (-10.187, -7.938, -3.501) ( 0.00, 0.00, 0.00) -181: torsion ( 0.692, -0.055, -1.836) ( 0.692, -0.055, -1.835) ( 0.01, 0.00, 0.06) -181: oop ( 0.204, -0.021, -0.530) ( 0.173, -0.017, -0.449) ( 0.63, 0.01, 4.31) -181: vdw ( 8.959, -7.735, 8.017) ( 8.959, -7.735, 8.017) ( 0.00, 0.01, 0.00) -181: electro ( 1.360, 6.242, 2.061) ( 1.360, 6.242, 2.061) ( 0.00, 0.00, 0.00) -181: 26 (-24.717, -18.946, -4.036) (-24.728, -18.935, -3.986) ( 0.04, 0.06, 1.24) -181: bond (-24.696, 9.518, -10.388) (-24.690, 9.523, -10.387) ( 0.03, 0.05, 0.01) -181: angle ( -7.991, -22.014, -4.231) ( -7.989, -22.012, -4.230) ( 0.02, 0.01, 0.01) -181: strbnd ( 7.348, -6.906, 2.805) ( 7.348, -6.906, 2.805) ( 0.01, 0.01, 0.00) -181: torsion ( 0.081, -0.067, -0.270) ( 0.081, -0.067, -0.270) ( 0.00, 0.00, 0.02) -181: oop ( 0.110, -0.023, -0.279) ( 0.091, -0.019, -0.231) ( 0.20, 0.01, 1.33) -181: vdw ( 0.759, -0.386, 8.493) ( 0.759, -0.386, 8.493) ( 0.00, 0.00, 0.00) -181: electro ( -0.328, 0.932, -0.167) ( -0.328, 0.932, -0.167) ( 0.00, 0.00, 0.00) -181: 27 ( 43.032, 25.104, 14.730) ( 43.049, 25.107, 14.703) ( 0.04, 0.01, 0.19) -181: bond ( 18.803, -4.833, 7.511) ( 18.809, -4.830, 7.512) ( 0.03, 0.06, 0.01) -181: angle ( 18.124, 40.689, 3.688) ( 18.124, 40.692, 3.688) ( 0.00, 0.01, 0.00) -181: strbnd ( 3.463, -10.759, 2.073) ( 3.463, -10.760, 2.073) ( 0.01, 0.01, 0.00) -181: torsion ( 0.026, -0.003, -0.071) ( 0.026, -0.003, -0.071) ( 0.00, 0.00, 0.00) -181: oop ( -0.076, 0.016, 0.200) ( -0.065, 0.014, 0.171) ( 0.09, 0.00, 0.58) -181: vdw ( 0.932, -1.439, 0.904) ( 0.932, -1.439, 0.904) ( 0.01, 0.00, 0.00) -181: electro ( 1.760, 1.432, 0.427) ( 1.760, 1.432, 0.427) ( 0.00, 0.00, 0.00) -181: 28 ( 11.894, -38.621, 7.172) ( 11.897, -38.613, 7.186) ( 0.02, 0.02, 0.20) -181: bond ( 10.457, 12.301, 2.949) ( 10.462, 12.307, 2.950) ( 0.05, 0.05, 0.03) -181: angle ( -9.168, -55.992, 0.592) ( -9.166, -55.990, 0.592) ( 0.03, 0.00, 0.03) -181: strbnd ( 10.254, 8.892, 3.121) ( 10.253, 8.891, 3.121) ( 0.01, 0.01, 0.00) -181: torsion ( -0.078, 0.016, 0.208) ( -0.078, 0.016, 0.209) ( 0.00, 0.00, 0.01) -181: oop ( 0.033, -0.007, -0.088) ( 0.029, -0.006, -0.076) ( 0.02, 0.00, 0.11) -181: vdw ( 0.152, 1.397, -0.108) ( 0.152, 1.397, -0.108) ( 0.00, 0.00, 0.00) -185: bond ( 92.745, 168.051, 212.732) ( 92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( 0.038, 0.692, -0.152) ( 0.050, 0.706, -0.143) ( 0.04, 0.99, 0.14) -185: torsion ( -0.279, 0.221, 0.300) ( -0.273, 0.226, 0.310) ( 0.17, 0.11, 0.30) -185: oop ( -0.008, 0.003, 0.008) ( -0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 64.199, 17.918, -10.793) ( 64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 56 (-156.771, 186.884, 202.096) (-156.738, 186.928, 202.126) ( 0.02, 0.02, 0.02) -185: bond (-92.784, 168.051, 212.732) (-92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) -185: angle ( -0.061, 0.692, -0.152) ( -0.050, 0.706, -0.143) ( 0.07, 0.99, 0.14) -185: torsion ( 0.267, 0.221, 0.300) ( 0.273, 0.226, 0.310) ( 0.16, 0.11, 0.30) -185: oop ( 0.007, 0.003, 0.008) ( 0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) -185: vdw (-64.201, 17.918, -10.793) (-64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 57 (186.884, 202.096, -156.771) (186.928, 202.126, -156.738) ( 0.02, 0.02, 0.02) -185: bond (168.051, 212.732, -92.784) (168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) -185: angle ( 0.692, -0.152, -0.061) ( 0.706, -0.143, -0.050) ( 0.99, 0.14, 0.07) -185: torsion ( 0.221, 0.300, 0.267) ( 0.226, 0.310, 0.273) ( 0.11, 0.30, 0.16) -185: oop ( 0.003, 0.008, 0.007) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 17.918, -10.793, -64.201) ( 17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 58 (-298.242, -97.594, 27.266) (-298.201, -97.544, 27.307) ( 0.01, 0.05, 0.15) -185: bond (-270.205, -57.277, 74.008) (-270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( 0.617, -0.313, 0.145) ( 0.629, -0.299, 0.154) ( 0.74, 0.44, 0.13) -185: torsion ( 0.281, -0.295, -0.498) ( 0.286, -0.290, -0.487) ( 0.14, 0.16, 0.53) -185: oop ( 0.005, -0.008, -0.016) ( -0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw (-28.940, -39.700, -46.373) (-28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 59 (298.150, -97.594, 27.266) (298.201, -97.544, 27.307) ( 0.02, 0.05, 0.15) -185: bond (270.148, -57.277, 74.008) (270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) -185: angle ( -0.641, -0.313, 0.145) ( -0.629, -0.299, 0.154) ( 0.77, 0.44, 0.13) -185: torsion ( -0.291, -0.295, -0.498) ( -0.286, -0.290, -0.487) ( 0.15, 0.16, 0.53) -185: oop ( -0.005, -0.008, -0.016) ( 0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) -185: vdw ( 28.939, -39.700, -46.373) ( 28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 60 ( -0.049, -281.337, 143.041) ( -0.000, -281.292, 143.058) ( 0.24, 0.02, 0.01) -185: bond ( -0.026, -223.783, 177.585) ( 0.000, -223.752, 177.591) ( 0.07, 0.01, 0.00) -185: angle ( -0.016, -0.129, 0.404) ( 0.000, -0.115, 0.410) ( 0.03, 0.17, 0.23) -185: torsion ( -0.005, 0.101, 0.325) ( -0.000, 0.104, 0.338) ( 0.00, 0.03, 0.44) -185: oop ( -0.000, 0.006, 0.012) ( -0.000, 0.004, 0.005) ( 0.00, 0.00, 0.01) -185: vdw ( -0.002, -57.533, -35.285) ( 0.000, -57.532, -35.285) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 18 # gradients -185: ok 19 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (187.442, -80.908, -3.672) (187.494, -80.846, -3.733) ( 0.03, 0.08, 1.66) -185: bond ( 9.662, 34.813, -0.219) ( 9.689, 34.853, -0.218) ( 0.28, 0.11, 0.01) -185: angle (232.233, -14.543, 3.991) (232.257, -14.524, 3.990) ( 0.01, 0.13, 0.02) -185: torsion ( 0.100, 0.118, -8.823) ( 0.100, 0.118, -8.791) ( 0.00, 0.00, 0.36) -185: oop ( -0.001, -0.003, 0.894) ( -0.002, -0.003, 0.802) ( 0.00, 0.00, 8.27) -185: vdw (-54.552, -101.293, 0.486) (-54.551, -101.291, 0.485) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-396.877, -26.391, 23.123) (-396.817, -26.325, 23.254) ( 0.01, 0.25, 0.57) -185: bond (-22.671, -12.760, -0.575) (-22.641, -12.714, -0.575) ( 0.13, 0.36, 0.02) -185: angle (-380.611, 45.357, 7.464) (-380.585, 45.376, 7.462) ( 0.01, 0.04, 0.02) -185: torsion ( 0.072, -0.068, 18.770) ( 0.072, -0.068, 18.797) ( 0.00, 0.00, 0.14) -185: oop ( -0.004, 0.005, -0.395) ( -0.003, 0.004, -0.290) ( 0.00, 0.00, 4.18) -185: vdw ( 6.338, -58.925, -2.140) ( 6.339, -58.923, -2.140) ( 0.02, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (197.838, -192.492, -5.916) (197.900, -192.435, -5.979) ( 0.03, 0.03, 1.07) -185: bond ( 83.338, -37.167, -0.934) ( 83.375, -37.127, -0.933) ( 0.04, 0.11, 0.03) -185: angle ( 68.449, -156.536, -1.508) ( 68.474, -156.520, -1.506) ( 0.04, 0.01, 0.11) -185: torsion ( 0.111, 0.566, -3.763) ( 0.111, 0.566, -3.744) ( 0.00, 0.00, 0.52) -185: oop ( 0.003, 0.002, 0.314) ( 0.002, 0.002, 0.229) ( 0.00, 0.00, 2.66) -185: vdw ( 45.937, 0.643, -0.025) ( 45.938, 0.643, -0.025) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (131.699, 142.709, -5.048) (131.773, 142.790, -4.744) ( 0.06, 0.06, 6.03) -185: bond (-39.328, -45.304, 0.742) (-39.285, -45.259, 0.742) ( 0.11, 0.10, 0.03) -185: angle (108.956, 100.526, -1.495) (108.984, 100.556, -1.495) ( 0.03, 0.03, 0.00) -185: torsion ( -0.239, 0.068, 2.388) ( -0.239, 0.068, 2.407) ( 0.00, 0.00, 0.80) -185: oop ( -0.011, -0.015, -1.688) ( -0.009, -0.013, -1.402) ( 0.00, 0.00, 16.93) -185: vdw ( 62.322, 87.435, -4.995) ( 62.324, 87.438, -4.995) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( 79.288, 88.861, -5.940) ( 79.309, 88.889, -6.055) ( 0.03, 0.03, 1.93) -185: bond ( 34.251, 59.094, -0.793) ( 34.260, 59.119, -0.793) ( 0.02, 0.04, 0.02) -185: angle (-11.405, 6.603, 0.172) (-11.396, 6.606, 0.172) ( 0.08, 0.05, 0.00) -185: torsion ( 0.029, 0.039, 4.126) ( 0.029, 0.039, 4.129) ( 0.00, 0.00, 0.09) -185: oop ( 0.005, 0.007, 0.781) ( 0.005, 0.006, 0.663) ( 0.00, 0.00, 9.23) -185: vdw ( 56.408, 23.118, -10.227) ( 56.411, 23.119, -10.227) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-182.051, 166.429, -7.813) (-181.992, 166.491, -7.960) ( 0.03, 0.04, 1.88) -185: bond (-39.410, 95.923, -0.988) (-39.370, 95.959, -0.988) ( 0.10, 0.04, 0.02) -185: angle (-109.318, 15.492, 3.850) (-109.301, 15.517, 3.853) ( 0.02, 0.16, 0.06) -185: torsion ( -0.591, -0.333, -11.745) ( -0.591, -0.333, -11.729) ( 0.00, 0.00, 0.13) -185: oop ( 0.000, 0.002, 1.006) ( 0.000, 0.002, 0.841) ( 0.00, 0.00, 16.39) -185: vdw (-32.732, 55.345, 0.063) (-32.732, 55.346, 0.063) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 82.852, -217.208, -27.768) ( 82.921, -217.147, -27.253) ( 0.08, 0.03, 1.85) -185: bond (103.129, -71.073, 0.420) (103.176, -71.040, 0.419) ( 0.05, 0.05, 0.01) -185: angle ( 14.800, -138.621, -2.387) ( 14.823, -138.595, -2.387) ( 0.16, 0.02, 0.04) -185: torsion ( 0.228, -0.269, -19.945) ( 0.228, -0.269, -19.923) ( 0.00, 0.00, 0.11) -185: oop ( 0.013, 0.003, -3.052) ( 0.011, 0.003, -2.558) ( 0.00, 0.00, 16.19) -185: vdw (-35.317, -7.247, -2.804) (-35.316, -7.246, -2.804) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-107.292, -13.736, -1.515) (-107.256, -13.723, -1.763) ( 0.03, 0.09, 16.41) -185: bond (-79.086, 1.050, -0.525) (-79.052, 1.050, -0.525) ( 0.04, 0.03, 0.02) -185: angle ( 0.265, 19.773, -0.294) ( 0.265, 19.784, -0.294) ( 0.00, 0.06, 0.01) -185: torsion ( -0.008, 0.006, 1.224) ( -0.008, 0.006, 1.228) ( 0.00, 0.00, 0.33) -185: oop ( -0.009, -0.002, 1.346) ( -0.007, -0.001, 1.094) ( 0.00, 0.00, 18.72) -185: vdw (-28.454, -34.564, -3.267) (-28.453, -34.562, -3.267) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-172.086, 17.247, -12.385) (-172.027, 17.299, -12.279) ( 0.03, 0.30, 0.86) -185: bond (-38.220, -32.802, -1.579) (-38.178, -32.765, -1.579) ( 0.11, 0.11, 0.04) -185: angle (-138.590, 57.157, 0.565) (-138.571, 57.174, 0.567) ( 0.01, 0.03, 0.11) -185: torsion ( 0.161, 0.048, -10.926) ( 0.161, 0.048, -10.901) ( 0.00, 0.00, 0.23) -185: oop ( 0.004, 0.008, -0.407) ( 0.003, 0.007, -0.328) ( 0.00, 0.00, 3.21) -185: vdw ( 4.559, -7.165, -0.038) ( 4.559, -7.165, -0.038) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (169.232, 18.020, 5.417) (169.270, 18.061, 5.349) ( 0.02, 0.22, 1.25) -185: bond (-55.806, 6.948, 0.149) (-55.784, 6.982, 0.149) ( 0.04, 0.49, 0.01) -185: angle (244.355, 31.756, -3.708) (244.371, 31.761, -3.707) ( 0.01, 0.02, 0.04) -185: torsion ( 0.150, -0.110, 9.934) ( 0.150, -0.110, 9.943) ( 0.00, 0.00, 0.09) -185: oop ( 0.003, -0.006, 0.421) ( 0.002, -0.005, 0.343) ( 0.00, 0.00, 3.31) -185: vdw (-19.470, -20.567, -1.378) (-19.470, -20.567, -1.379) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-12.606, 65.636, -0.581) (-12.553, 65.688, -0.517) ( 0.42, 0.08, 3.76) -185: bond ( 5.458, 28.969, 0.248) ( 5.496, 29.002, 0.248) ( 0.70, 0.11, 0.01) -185: angle (-33.346, 33.342, 0.302) (-33.332, 33.362, 0.303) ( 0.04, 0.06, 0.03) -185: torsion ( -0.008, 0.046, -1.233) ( -0.008, 0.046, -1.216) ( 0.00, 0.00, 1.42) -185: oop ( -0.001, 0.004, -0.208) ( -0.001, 0.003, -0.162) ( 0.00, 0.00, 0.95) -185: vdw ( 15.292, 3.276, 0.310) ( 15.292, 3.276, 0.310) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (121.758, 22.361, 13.948) (121.796, 22.396, 13.907) ( 0.03, 0.16, 0.29) -185: bond (132.390, 45.819, 4.435) (132.415, 45.839, 4.454) ( 0.02, 0.04, 0.41) -185: angle ( -2.089, -2.617, -0.059) ( -2.077, -2.605, -0.050) ( 0.56, 0.48, 0.05) -185: torsion ( -0.309, 0.397, 9.614) ( -0.309, 0.399, 9.619) ( 0.01, 0.06, 0.06) -185: oop ( -0.003, -0.005, 0.279) ( -0.002, -0.004, 0.205) ( 0.00, 0.00, 2.04) -185: vdw ( -8.231, -21.233, -0.321) ( -8.231, -21.233, -0.321) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-99.503, -29.622, 1.878) (-99.465, -29.589, 1.866) ( 0.04, 0.11, 0.61) -185: bond (-143.684, -2.026, 1.231) (-143.658, -2.008, 1.249) ( 0.02, 0.90, 1.49) -185: angle ( 5.465, 2.016, -2.523) ( 5.477, 2.029, -2.514) ( 0.21, 0.64, 0.34) -185: torsion ( 0.033, -0.108, 2.900) ( 0.033, -0.108, 2.903) ( 0.00, 0.00, 0.10) -185: oop ( 0.003, 0.000, 0.231) ( 0.002, 0.000, 0.189) ( 0.00, 0.00, 0.95) -185: vdw ( 38.681, -29.504, 0.040) ( 38.682, -29.503, 0.039) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 37.582, -74.411, 1.587) ( 37.616, -74.375, 1.573) ( 0.09, 0.05, 0.86) -185: bond ( 71.123, -130.243, 0.491) ( 71.143, -130.219, 0.509) ( 0.03, 0.02, 0.90) -185: angle ( -1.091, 8.131, -4.336) ( -1.079, 8.143, -4.327) ( 1.15, 0.15, 0.20) -185: torsion ( 0.265, 0.210, 5.207) ( 0.264, 0.209, 5.209) ( 0.02, 0.00, 0.03) -185: oop ( -0.001, 0.003, 0.268) ( -0.001, 0.002, 0.226) ( 0.00, 0.00, 1.12) -185: vdw (-32.714, 47.488, -0.043) (-32.712, 47.489, -0.043) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 3.920, 23.932, 2.654) ( 3.926, 23.948, 2.615) ( 0.15, 0.07, 1.49) -185: bond ( -0.122, 26.490, 0.583) ( -0.122, 26.505, 0.584) ( 0.00, 0.06, 0.01) -185: angle ( -1.585, 0.003, -0.446) ( -1.579, 0.003, -0.446) ( 0.35, 0.00, 0.01) -185: torsion ( 0.009, -0.051, 2.319) ( 0.009, -0.051, 2.323) ( 0.00, 0.00, 0.18) -185: oop ( 0.000, -0.004, 0.190) ( 0.000, -0.003, 0.147) ( 0.00, 0.00, 0.83) -185: vdw ( 5.617, -2.505, 0.007) ( 5.617, -2.505, 0.007) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-12.966, -57.351, 0.642) (-12.962, -57.337, 0.645) ( 0.03, 0.02, 0.16) -185: bond ( -0.882, -53.411, -2.255) ( -0.883, -53.397, -2.256) ( 0.02, 0.03, 0.01) -185: angle ( 3.775, -0.050, -0.306) ( 3.779, -0.050, -0.304) ( 0.10, 0.00, 0.06) -185: torsion ( -0.013, -0.150, 3.548) ( -0.013, -0.150, 3.549) ( 0.00, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-15.846, -3.741, -0.345) (-15.846, -3.741, -0.345) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-29.773, 13.507, 42.731) (-29.768, 13.511, 42.741) ( 0.02, 0.03, 0.02) -185: bond (-23.962, 15.581, 42.293) (-23.959, 15.583, 42.302) ( 0.01, 0.01, 0.02) -185: angle ( -0.566, -0.453, -0.154) ( -0.563, -0.450, -0.153) ( 0.15, 0.10, 0.01) -185: torsion ( -0.955, 2.888, -1.605) ( -0.955, 2.888, -1.605) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.291, -4.509, 2.197) ( -4.291, -4.509, 2.197) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-28.873, 10.784, -48.345) (-28.867, 10.788, -48.335) ( 0.02, 0.04, 0.02) -185: bond (-24.956, 20.128, -43.024) (-24.953, 20.130, -43.016) ( 0.01, 0.01, 0.02) -185: angle ( 0.068, -0.407, -0.231) ( 0.070, -0.404, -0.230) ( 0.02, 0.09, 0.02) -185: torsion ( 1.119, -3.172, -2.133) ( 1.119, -3.171, -2.133) ( 0.00, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.103, -5.766, -2.956) ( -5.103, -5.766, -2.956) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 23.298, 35.268, -45.037) ( 23.302, 35.270, -45.025) ( 0.02, 0.01, 0.03) -185: bond ( 17.270, 13.747, -49.394) ( 17.271, 13.748, -49.382) ( 0.01, 0.00, 0.02) -185: angle ( 0.687, -0.016, 0.237) ( 0.690, -0.014, 0.237) ( 0.23, 0.00, 0.01) -185: torsion ( -0.153, 23.491, 6.486) ( -0.153, 23.491, 6.486) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.494, -1.954, -2.366) ( 5.494, -1.954, -2.366) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 49.465, -47.655, -7.150) ( 49.470, -47.643, -7.148) ( 0.01, 0.03, 0.03) -185: bond ( 19.007, -49.046, 12.655) ( 19.008, -49.035, 12.656) ( 0.01, 0.02, 0.00) -185: angle ( -5.104, -1.936, 0.159) ( -5.101, -1.936, 0.161) ( 0.06, 0.03, 0.03) -185: torsion ( -0.199, -6.185, -23.664) ( -0.199, -6.185, -23.664) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 35.760, 9.512, 3.699) ( 35.761, 9.512, 3.699) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 ( 39.119, 10.672, 60.557) ( 39.124, 10.680, 60.564) ( 0.01, 0.07, 0.01) -185: bond ( 18.322, 36.440, 36.440) ( 18.324, 36.446, 36.446) ( 0.01, 0.02, 0.02) -185: angle ( -1.098, 0.558, -0.010) ( -1.095, 0.559, -0.009) ( 0.30, 0.07, 0.00) -185: torsion ( 0.352, -17.349, 17.172) ( 0.352, -17.349, 17.172) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 21.543, -8.977, 6.954) ( 21.543, -8.977, 6.954) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-35.374, 34.391, 58.122) (-35.364, 34.395, 58.128) ( 0.03, 0.01, 0.01) -185: bond (-43.660, -2.568, 33.124) (-43.652, -2.568, 33.129) ( 0.02, 0.01, 0.01) -185: angle ( 0.091, -2.152, -0.047) ( 0.092, -2.149, -0.046) ( 0.01, 0.16, 0.01) -185: torsion ( 11.893, 6.719, 16.191) ( 11.893, 6.719, 16.191) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.697, 32.392, 8.854) ( -3.697, 32.393, 8.854) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-10.234, 81.938, 8.082) (-10.225, 81.948, 8.084) ( 0.08, 0.01, 0.03) -185: bond ( 33.600, 40.238, 17.334) ( 33.605, 40.245, 17.335) ( 0.01, 0.02, 0.01) -185: angle ( 5.938, -5.064, 0.237) ( 5.940, -5.063, 0.239) ( 0.04, 0.03, 0.04) -185: torsion ( 6.440, 3.280, -20.101) ( 6.440, 3.280, -20.101) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-56.212, 43.484, 10.612) (-56.211, 43.485, 10.612) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-36.608, 7.264, -47.950) (-36.605, 7.267, -47.938) ( 0.01, 0.05, 0.03) -185: bond (-16.227, 10.670, -49.969) (-16.226, 10.670, -49.957) ( 0.01, 0.00, 0.02) -185: angle ( -0.546, 1.436, 0.484) ( -0.544, 1.439, 0.484) ( 0.11, 0.22, 0.02) -185: torsion (-18.485, -10.083, 3.851) (-18.486, -10.083, 3.851) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.349, 5.242, -2.315) ( -1.349, 5.242, -2.315) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 20 # gradients -185: ok 21 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-153.373, -69.971, 55.658) (-153.332, -69.935, 55.694) ( 0.03, 0.05, 0.07) -185: bond (-118.434, -27.963, 117.758) (-118.409, -27.941, 117.778) ( 0.02, 0.08, 0.02) -185: angle ( -7.105, -15.058, -47.730) ( -7.090, -15.044, -47.715) ( 0.21, 0.09, 0.03) -185: torsion (-10.090, -9.856, -13.607) (-10.088, -9.856, -13.605) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.745, -17.094, -0.764) (-17.744, -17.094, -0.764) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 ( -6.942, 13.081, 20.181) ( -6.908, 13.113, 20.212) ( 0.49, 0.24, 0.15) -185: bond ( 93.283, -23.271, -11.981) ( 93.302, -23.251, -11.964) ( 0.02, 0.09, 0.15) -181: electro ( 0.245, -5.228, 0.497) ( 0.245, -5.228, 0.497) ( 0.00, 0.00, 0.00) -181: 29 ( 12.410, 3.420, 4.766) ( 12.399, 3.425, 4.814) ( 0.09, 0.14, 1.01) -181: bond ( 4.738, -2.006, 1.986) ( 4.745, -2.005, 1.987) ( 0.15, 0.06, 0.06) -181: angle ( 4.344, 11.246, 0.976) ( 4.344, 11.247, 0.976) ( 0.00, 0.01, 0.00) -181: strbnd ( 8.204, -1.157, 3.293) ( 8.204, -1.157, 3.293) ( 0.00, 0.02, 0.00) -181: torsion ( -0.049, 0.009, 0.126) ( -0.049, 0.009, 0.127) ( 0.00, 0.00, 0.00) -181: oop ( 0.076, -0.012, -0.195) ( 0.058, -0.009, -0.148) ( 0.14, 0.00, 0.91) -181: vdw ( -0.237, -3.506, 0.148) ( -0.237, -3.506, 0.148) ( 0.00, 0.00, 0.00) -181: electro ( -4.665, -1.154, -1.568) ( -4.665, -1.154, -1.568) ( 0.00, 0.00, 0.00) -181: 30 ( -0.901, 29.900, -2.380) ( -0.892, 29.905, -2.388) ( 0.85, 0.02, 0.32) -181: bond ( -4.277, 0.277, -1.598) ( -4.272, 0.282, -1.594) ( 0.12, 0.12, 0.27) -181: angle ( 12.189, 27.647, 2.441) ( 12.190, 27.649, 2.443) ( 0.02, 0.01, 0.06) -181: strbnd (-12.899, -0.004, -4.802) (-12.901, -0.005, -4.803) ( 0.02, 0.00, 0.01) -181: torsion ( -0.029, -0.010, 0.078) ( -0.029, -0.010, 0.078) ( 0.00, 0.00, 0.00) -181: oop ( -0.021, 0.004, 0.055) ( -0.016, 0.003, 0.042) ( 0.01, 0.00, 0.07) -181: vdw ( 2.572, 3.686, 0.693) ( 2.572, 3.686, 0.693) ( 0.00, 0.00, 0.00) -181: electro ( 1.563, -1.700, 0.754) ( 1.563, -1.700, 0.754) ( 0.00, 0.00, 0.00) -181: 31 ( -2.541, -1.390, 5.410) ( -2.521, -1.388, 5.379) ( 0.76, 0.19, 0.57) -181: bond ( 2.316, -1.013, 0.462) ( 2.320, -1.009, 0.466) ( 0.17, 0.39, 0.18) -181: angle ( -1.033, -3.283, 3.719) ( -1.030, -3.281, 3.721) ( 0.20, 0.06, 0.05) -181: strbnd ( -1.912, 0.920, -0.790) ( -1.913, 0.919, -0.791) ( 0.04, 0.06, 0.08) -181: torsion ( -0.089, 0.197, 0.525) ( -0.089, 0.197, 0.525) ( 0.00, 0.00, 0.01) -181: oop ( -0.059, 0.012, 0.150) ( -0.045, 0.010, 0.114) ( 0.08, 0.00, 0.53) -181: vdw ( -0.575, 2.524, 1.662) ( -0.575, 2.524, 1.662) ( 0.00, 0.00, 0.00) -181: electro ( -1.188, -0.749, -0.319) ( -1.188, -0.749, -0.319) ( 0.00, 0.00, 0.00) -181: 32 ( -0.533, 9.885, -5.279) ( -0.528, 9.891, -5.275) ( 0.30, 0.05, 0.09) -181: bond ( -0.397, 0.967, 0.156) ( -0.393, 0.971, 0.160) ( 0.16, 0.37, 0.06) -181: angle ( 1.310, 8.321, -3.491) ( 1.312, 8.323, -3.489) ( 0.14, 0.02, 0.06) -181: strbnd ( 0.932, -1.664, -0.673) ( 0.932, -1.665, -0.674) ( 0.03, 0.04, 0.07) -181: torsion ( -1.283, 1.507, 0.186) ( -1.282, 1.508, 0.186) ( 0.01, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.096, 0.754, -1.457) ( -1.096, 0.754, -1.457) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 33 ( -0.762, -6.186, -6.819) ( -0.756, -6.181, -6.814) ( 0.42, 0.08, 0.08) -181: bond ( -0.257, 0.740, -0.064) ( -0.253, 0.744, -0.060) ( 0.11, 0.30, 0.03) -181: angle ( -0.057, -7.999, -0.743) ( -0.055, -7.998, -0.742) ( 0.01, 0.02, 0.13) -181: strbnd ( -0.135, 0.372, 0.957) ( -0.135, 0.371, 0.957) ( 0.01, 0.03, 0.07) -181: torsion ( 0.594, 0.454, -0.563) ( 0.594, 0.454, -0.563) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.907, 0.247, -6.406) ( -0.907, 0.247, -6.406) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 34 ( 3.845, -11.220, 1.372) ( 3.846, -11.218, 1.373) ( 0.03, 0.02, 0.05) -181: bond ( 5.169, -14.116, 0.695) ( 5.169, -14.113, 0.695) ( 0.01, 0.02, 0.01) -181: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) -181: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) -185: angle (-28.134, 11.848, 54.240) (-28.122, 11.859, 54.251) ( 0.04, 0.09, 0.02) -185: torsion (-32.898, 14.666, 8.358) (-32.896, 14.667, 8.361) ( 0.00, 0.01, 0.03) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-39.193, 9.837, -30.436) (-39.192, 9.837, -30.436) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 22.168, 8.186, -22.647) ( 22.201, 8.219, -22.615) ( 0.15, 0.41, 0.14) -185: bond ( 34.130, -72.157, 129.290) ( 34.151, -72.139, 129.309) ( 0.06, 0.03, 0.01) -185: angle ( -1.163, 40.049, -91.327) ( -1.152, 40.060, -91.316) ( 0.98, 0.03, 0.01) -185: torsion ( 9.461, 19.306, -33.473) ( 9.462, 19.309, -33.471) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-20.260, 20.988, -27.137) (-20.259, 20.989, -27.136) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 19.565, -52.815, 20.846) ( 19.599, -52.756, 21.009) ( 0.17, 0.11, 0.78) -185: bond ( 48.823, 84.861, -70.006) ( 48.843, 84.880, -69.987) ( 0.04, 0.02, 0.03) -185: angle ( -5.522, -77.195, 86.084) ( -5.510, -77.183, 86.093) ( 0.22, 0.02, 0.01) -185: torsion (-12.453, -18.900, -6.728) (-12.453, -18.900, -6.726) ( 0.00, 0.00, 0.03) -185: oop ( -0.003, -0.171, -0.864) ( -0.003, -0.144, -0.731) ( 0.00, 0.46, 11.49) -185: vdw (-11.280, -41.409, 12.360) (-11.279, -41.408, 12.360) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-74.504, 88.704, -49.250) (-74.460, 88.676, -49.561) ( 0.06, 0.03, 0.63) -185: bond (-49.325, 74.332, -9.055) (-49.296, 74.356, -9.054) ( 0.06, 0.03, 0.02) -185: angle (-37.756, 68.135, -81.092) (-37.744, 68.149, -81.087) ( 0.03, 0.02, 0.01) -185: torsion ( 9.057, -4.154, 31.762) ( 9.058, -4.154, 31.771) ( 0.00, 0.02, 0.03) -185: oop ( -0.002, 0.412, 2.075) ( -0.002, 0.345, 1.748) ( 0.00, 2.74, 15.78) -185: vdw ( 3.522, -50.020, 7.060) ( 3.523, -50.020, 7.060) ( 0.04, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 33.890, -79.244, 24.868) ( 33.942, -79.224, 24.727) ( 0.15, 0.03, 0.56) -185: bond ( -0.246, 24.304, -2.518) ( -0.216, 24.326, -2.517) ( 0.72, 0.09, 0.05) -185: angle ( 17.675, -45.694, 20.609) ( 17.684, -45.680, 20.610) ( 0.05, 0.03, 0.01) -185: torsion ( -2.010, -7.625, -12.160) ( -2.010, -7.624, -12.145) ( 0.01, 0.01, 0.13) -185: oop ( -0.087, 0.129, 1.010) ( -0.074, 0.111, 0.851) ( 0.12, 0.23, 15.68) -185: vdw ( 18.558, -50.358, 17.928) ( 18.559, -50.356, 17.928) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( -6.479, 29.201, -24.347) ( -6.453, 29.250, -24.212) ( 0.41, 0.17, 0.56) -185: bond (-86.066, 82.942, 2.549) (-86.047, 82.962, 2.567) ( 0.02, 0.02, 0.71) -185: angle ( 65.451, -10.781, -20.767) ( 65.463, -10.769, -20.759) ( 0.02, 0.11, 0.04) -185: torsion ( 4.651, -11.128, -21.212) ( 4.652, -11.128, -21.208) ( 0.02, 0.01, 0.02) -185: oop ( 0.039, -0.090, -0.588) ( 0.033, -0.075, -0.483) ( 0.03, 0.14, 6.18) -185: vdw ( 9.445, -31.740, 15.670) ( 9.446, -31.740, 15.671) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-50.352, -14.112, 19.394) (-50.316, -14.075, 19.428) ( 0.07, 0.26, 0.18) -185: bond ( -4.083, -21.222, -134.545) ( -4.063, -21.202, -134.526) ( 0.49, 0.09, 0.01) -185: angle (-64.949, 37.155, 145.170) (-64.935, 37.168, 145.182) ( 0.02, 0.04, 0.01) -185: torsion (-11.505, -5.383, 9.994) (-11.504, -5.381, 9.996) ( 0.01, 0.04, 0.03) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 30.185, -24.662, -1.225) ( 30.186, -24.661, -1.224) ( 0.00, 0.00, 0.02) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 ( 19.680, 49.353, 29.199) ( 19.719, 49.388, 29.233) ( 0.20, 0.07, 0.12) -185: bond (-47.975, 73.579, 64.884) (-47.954, 73.599, 64.903) ( 0.05, 0.03, 0.03) -185: angle ( 40.405, 20.098, -37.865) ( 40.420, 20.112, -37.852) ( 0.04, 0.07, 0.03) -185: torsion ( -6.307, -21.411, -22.443) ( -6.305, -21.409, -22.440) ( 0.03, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 33.556, -22.914, 24.622) ( 33.557, -22.913, 24.623) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 15.692, 0.042, -50.217) ( 15.721, 0.074, -50.188) ( 0.19, 0.14, 0.06) -185: bond ( 17.964, 117.602, -67.197) ( 17.982, 117.622, -67.178) ( 0.10, 0.02, 0.03) -185: angle (-40.242, -75.341, 51.453) (-40.231, -75.329, 51.464) ( 0.03, 0.02, 0.02) -185: torsion ( 5.566, -24.566, -27.007) ( 5.566, -24.565, -27.008) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 32.404, -17.654, -7.466) ( 32.405, -17.653, -7.466) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-21.940, 1.245, -20.594) (-21.909, 1.274, -20.565) ( 0.15, 2.34, 0.14) -185: bond (-151.842, -12.958, -56.391) (-151.822, -12.939, -56.372) ( 0.01, 0.14, 0.03) -185: angle (120.348, 37.858, 32.910) (120.361, 37.868, 32.920) ( 0.01, 0.03, 0.03) -185: torsion ( -1.948, 4.264, 6.229) ( -1.949, 4.263, 6.228) ( 0.03, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.501, -27.918, -3.341) ( 11.501, -27.917, -3.341) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-34.430, 10.516, 70.214) (-34.397, 10.554, 70.245) ( 0.10, 0.36, 0.04) -185: bond (-90.912, 117.802, 125.753) (-90.893, 117.824, 125.773) ( 0.02, 0.02, 0.02) -185: angle ( 31.272, -134.270, -78.723) ( 31.285, -134.256, -78.712) ( 0.04, 0.01, 0.01) -185: torsion ( 10.256, 30.515, 9.567) ( 10.257, 30.516, 9.568) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 14.953, -3.531, 13.616) ( 14.954, -3.530, 13.617) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 1.059, 33.761, -43.609) ( 1.093, 33.795, -43.577) ( 3.21, 0.10, 0.07) -185: bond (132.862, -184.020, -37.633) (132.882, -184.000, -37.613) ( 0.02, 0.01, 0.05) -185: angle (-133.412, 190.940, 17.812) (-133.399, 190.953, 17.823) ( 0.01, 0.01, 0.06) -185: torsion ( -3.930, 23.835, -14.652) ( -3.929, 23.837, -14.651) ( 0.02, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.539, 3.005, -9.136) ( 5.539, 3.005, -9.136) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( -9.168, -5.874, -3.147) ( -9.136, -5.841, -3.117) ( 0.35, 0.56, 0.96) -185: bond (-159.132, 160.549, -91.198) (-159.112, 160.569, -91.179) ( 0.01, 0.01, 0.02) -185: angle (137.891, -183.388, 64.718) (137.902, -183.377, 64.727) ( 0.01, 0.01, 0.01) -185: torsion ( 6.365, 0.090, 14.498) ( 6.366, 0.091, 14.500) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.708, 16.876, 8.835) ( 5.708, 16.877, 8.835) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 (-22.747, -7.527, -2.453) (-22.715, -7.494, -2.424) ( 0.14, 0.44, 1.22) -185: bond ( 76.533, -190.531, 43.415) ( 76.553, -190.512, 43.434) ( 0.03, 0.01, 0.04) -185: angle (-103.016, 195.873, -65.251) (-103.005, 195.885, -65.243) ( 0.01, 0.01, 0.01) -185: torsion ( -9.947, 8.312, -0.300) ( -9.946, 8.313, -0.297) ( 0.01, 0.01, 0.06) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 13.682, -21.181, 19.682) ( 13.683, -21.180, 19.683) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( -8.745, 0.117, 51.246) ( -8.712, 0.149, 51.276) ( 0.37, 0.37, 0.06) -185: bond (-75.225, 151.138, -61.792) (-75.205, 151.157, -61.773) ( 0.03, 0.01, 0.03) -185: angle ( 62.075, -144.854, 68.861) ( 62.087, -144.843, 68.870) ( 0.02, 0.01, 0.01) -185: torsion ( 7.495, -5.083, 45.088) ( 7.495, -5.082, 45.090) ( 0.00, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.090, -1.084, -0.911) ( -3.090, -1.084, -0.911) ( 0.01, 0.04, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 25.523, 1.799, -0.167) ( 25.556, 1.834, -0.136) ( 0.13, 1.97, 0.52) -185: bond (-18.136, -82.738, 108.231) (-18.117, -82.716, 108.249) ( 0.11, 0.03, 0.02) -185: angle ( 17.917, 69.072, -92.513) ( 17.930, 69.084, -92.502) ( 0.07, 0.02, 0.01) -185: torsion ( 17.104, 12.259, -16.637) ( 17.105, 12.260, -16.635) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.639, 3.206, 0.752) ( 8.639, 3.206, 0.752) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 ( -1.860, -10.840, 31.164) ( -1.831, -10.812, 31.192) ( 1.59, 0.26, 0.09) -185: bond ( 59.323, -67.341, -22.835) ( 59.341, -67.322, -22.816) ( 0.03, 0.03, 0.08) -185: angle (-73.315, 25.387, 34.174) (-73.305, 25.396, 34.183) ( 0.01, 0.03, 0.03) -185: torsion ( 17.309, 4.534, 25.099) ( 17.310, 4.534, 25.101) ( 0.00, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.178, 26.580, -5.275) ( -5.177, 26.580, -5.275) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-12.415, -17.062, -31.821) (-12.385, -17.032, -31.792) ( 0.24, 0.17, 0.09) -185: bond (-106.875, -6.292, -41.131) (-106.856, -6.274, -41.113) ( 0.02, 0.29, 0.04) -185: angle ( 56.550, -8.060, 40.383) ( 56.559, -8.051, 40.392) ( 0.02, 0.12, 0.02) -185: torsion ( 10.529, -5.637, -24.337) ( 10.530, -5.635, -24.336) ( 0.00, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 27.381, 2.927, -6.735) ( 27.381, 2.928, -6.735) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-21.251, 7.931, 21.259) (-21.222, 7.962, 21.288) ( 0.14, 0.38, 0.14) -185: bond ( 23.687, -49.666, 112.171) ( 23.705, -49.648, 112.191) ( 0.08, 0.04, 0.02) -185: angle ( 5.209, 34.652, -63.076) ( 5.219, 34.662, -63.067) ( 0.18, 0.03, 0.01) -185: torsion (-21.776, -6.463, 0.221) (-21.775, -6.461, 0.222) ( 0.01, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-28.372, 29.408, -28.058) (-28.371, 29.410, -28.058) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 ( 24.080, -69.418, -20.760) ( 24.120, -69.382, -20.722) ( 0.16, 0.05, 0.18) -185: bond (135.254, -12.790, -16.925) (135.277, -12.771, -16.904) ( 0.02, 0.15, 0.12) -185: angle (-108.854, -51.139, -21.709) (-108.838, -51.125, -21.694) ( 0.01, 0.03, 0.07) -185: torsion (-15.523, -14.689, 20.072) (-15.522, -14.687, 20.073) ( 0.01, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 13.203, 9.200, -2.198) ( 13.203, 9.201, -2.198) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 5.068, -3.362, 12.702) ( 5.098, -3.332, 12.731) ( 0.59, 0.88, 0.24) -185: bond ( 36.092, -60.119, -133.482) ( 36.109, -60.101, -133.463) ( 0.05, 0.03, 0.01) -185: angle (-21.003, 23.373, 98.749) (-20.993, 23.382, 98.758) ( 0.05, 0.04, 0.01) -185: torsion ( 4.464, -11.648, 6.174) ( 4.466, -11.646, 6.175) ( 0.03, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-14.485, 45.031, 41.261) (-14.484, 45.032, 41.261) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( -1.075, 35.661, -27.232) ( -1.043, 35.694, -27.200) ( 3.02, 0.09, 0.12) -185: bond (-59.491, -98.316, 109.543) (-59.471, -98.297, 109.562) ( 0.03, 0.02, 0.02) -185: angle ( 78.747, 50.708, -103.048) ( 78.758, 50.719, -103.037) ( 0.01, 0.02, 0.01) -185: torsion ( -2.005, 47.425, -9.989) ( -2.004, 47.427, -9.987) ( 0.04, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-18.327, 35.843, -23.738) (-18.326, 35.844, -23.737) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-21.460, 28.710, 24.501) (-21.427, 28.742, 24.531) ( 0.16, 0.11, 0.13) -185: bond (149.796, -96.925, -10.303) (149.815, -96.904, -10.285) ( 0.01, 0.02, 0.18) -185: angle (-115.617, 81.993, 71.317) (-115.605, 82.004, 71.327) ( 0.01, 0.01, 0.01) -185: torsion (-28.846, 17.622, 6.086) (-28.845, 17.623, 6.089) ( 0.00, 0.01, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-26.793, 26.019, -42.600) (-26.792, 26.020, -42.599) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 4.159, -42.273, -21.119) ( 4.195, -42.234, -21.085) ( 0.87, 0.09, 0.16) -185: bond (-129.458, -4.452, 152.042) (-129.438, -4.431, 152.061) ( 0.02, 0.47, 0.01) -185: angle (127.747, -66.671, -101.924) (127.761, -66.657, -101.913) ( 0.01, 0.02, 0.01) -185: torsion ( 15.740, -13.912, -52.855) ( 15.741, -13.910, -52.852) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -9.870, 42.763, -18.381) ( -9.869, 42.764, -18.381) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 54.252, 2.864, 38.220) ( 54.289, 2.927, 38.404) ( 0.07, 2.20, 0.48) -185: bond (116.744, 8.696, -58.261) (116.765, 8.717, -58.240) ( 0.02, 0.24, 0.04) -185: angle (-44.442, -21.743, 72.828) (-44.426, -21.729, 72.841) ( 0.04, 0.07, 0.02) -185: torsion ( -9.082, -1.376, 27.007) ( -9.081, -1.373, 27.010) ( 0.01, 0.19, 0.01) -185: oop ( 0.010, -0.147, -0.875) ( 0.007, -0.123, -0.729) ( 0.00, 0.36, 12.86) -185: vdw ( -8.978, 17.434, -2.478) ( -8.977, 17.435, -2.478) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( -4.690, -0.608, -12.611) ( -4.661, -0.578, -12.582) ( 0.63, 1.82, 0.24) -185: bond ( 38.557, -66.637, -124.644) ( 38.575, -66.619, -124.625) ( 0.05, 0.03, 0.02) -185: angle (-16.684, 68.990, 73.148) (-16.674, 69.000, 73.157) ( 0.06, 0.01, 0.01) -185: torsion (-18.479, -14.465, 0.974) (-18.478, -14.463, 0.974) ( 0.01, 0.01, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.085, 11.503, 37.911) ( -8.084, 11.504, 37.911) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (141.957, 62.584, 24.275) (141.982, 62.594, 24.302) ( 0.02, 0.02, 0.11) -185: bond (187.677, 96.952, 6.946) (187.700, 96.958, 6.963) ( 0.01, 0.01, 0.25) -185: angle (-29.664, 0.677, 50.012) (-29.662, 0.680, 50.021) ( 0.01, 0.21, 0.02) -185: torsion ( -0.245, -22.328, -25.408) ( -0.245, -22.328, -25.407) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-15.811, -12.717, -7.275) (-15.810, -12.717, -7.275) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 44.583, -7.909, -27.026) ( 44.587, -7.903, -27.014) ( 0.01, 0.08, 0.04) -185: bond ( 3.150, -7.872, -16.573) ( 3.150, -7.869, -16.562) ( 0.01, 0.03, 0.07) -185: angle ( -2.086, -9.527, 4.128) ( -2.083, -9.524, 4.129) ( 0.15, 0.03, 0.02) -185: torsion ( 36.936, 6.164, 4.096) ( 36.937, 6.164, 4.096) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.582, 3.325, -18.678) ( 6.583, 3.326, -18.677) ( 0.01, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (-15.966, 20.151, 24.480) (-15.961, 20.156, 24.493) ( 0.03, 0.03, 0.05) -185: bond ( -7.259, 10.575, 35.044) ( -7.259, 10.576, 35.056) ( 0.00, 0.01, 0.03) -185: angle ( -6.563, 7.386, -3.588) ( -6.559, 7.389, -3.587) ( 0.05, 0.04, 0.01) -185: torsion (-23.887, 13.197, -8.927) (-23.886, 13.198, -8.927) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 21.742, -11.007, 1.952) ( 21.743, -11.006, 1.952) ( 0.01, 0.01, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 ( 28.424, 7.133, -42.440) ( 28.429, 7.138, -42.428) ( 0.02, 0.08, 0.03) -185: bond ( 3.220, -5.723, -17.457) ( 3.220, -5.722, -17.445) ( 0.01, 0.02, 0.07) -185: angle ( -2.774, 10.732, -4.033) ( -2.771, 10.735, -4.032) ( 0.12, 0.03, 0.01) -185: torsion ( 22.776, 30.753, -5.883) ( 22.777, 30.754, -5.883) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.202, -28.629, -15.067) ( 5.203, -28.628, -15.067) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 94.571, 22.195, -55.139) ( 94.577, 22.200, -55.127) ( 0.01, 0.02, 0.02) -185: bond ( 6.823, -15.057, -30.941) ( 6.824, -15.054, -30.931) ( 0.01, 0.02, 0.03) -185: angle ( 14.968, 11.099, -2.101) ( 14.971, 11.102, -2.101) ( 0.02, 0.03, 0.03) -185: torsion ( 41.437, 24.281, -2.676) ( 41.437, 24.281, -2.676) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 31.343, 1.871, -19.420) ( 31.344, 1.872, -19.420) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (-25.643, 6.133, -28.436) (-25.635, 6.137, -28.427) ( 0.03, 0.06, 0.03) -185: bond (-20.780, 4.981, -23.834) (-20.774, 4.982, -23.826) ( 0.03, 0.00, 0.03) -185: angle ( 17.263, -7.511, -16.624) ( 17.264, -7.508, -16.622) ( 0.01, 0.04, 0.01) -185: torsion (-14.457, 3.681, 13.374) (-14.456, 3.681, 13.374) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -7.669, 4.981, -1.353) ( -7.669, 4.982, -1.352) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 ( 21.404, 9.267, 51.371) ( 21.409, 9.272, 51.382) ( 0.03, 0.06, 0.02) -185: bond (-15.107, 13.559, 27.613) (-15.105, 13.561, 27.622) ( 0.02, 0.02, 0.03) -185: angle ( 27.787, -5.154, 17.724) ( 27.789, -5.151, 17.725) ( 0.01, 0.05, 0.01) -185: torsion ( 30.926, -5.029, 19.380) ( 30.927, -5.029, 19.381) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-22.202, 5.891, -13.347) (-22.202, 5.891, -13.346) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( 16.406, -38.434, -25.285) ( 16.411, -38.430, -25.273) ( 0.03, 0.01, 0.05) -185: bond ( 9.915, -9.714, -27.660) ( 9.916, -9.713, -27.649) ( 0.01, 0.01, 0.04) -185: angle ( 12.153, -6.961, 6.804) ( 12.156, -6.959, 6.804) ( 0.02, 0.03, 0.01) -185: torsion ( 0.506, -26.055, 9.335) ( 0.506, -26.055, 9.335) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.167, 4.296, -13.763) ( -6.166, 4.297, -13.763) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 ( -0.427, 41.149, -10.757) ( -0.423, 41.163, -10.754) ( 0.18, 0.03, 0.03) -185: bond ( -6.965, 35.011, -3.353) ( -6.964, 35.024, -3.353) ( 0.01, 0.04, 0.00) -185: angle ( 10.464, 3.532, 15.148) ( 10.467, 3.532, 15.151) ( 0.03, 0.01, 0.02) -185: torsion ( 7.604, 0.364, -11.995) ( 7.604, 0.364, -11.994) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-11.531, 2.243, -10.558) (-11.530, 2.243, -10.558) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 ( -8.832, 62.541, 30.027) ( -8.828, 62.544, 30.039) ( 0.05, 0.00, 0.04) -185: bond (-10.934, 3.951, 30.250) (-10.933, 3.951, 30.262) ( 0.01, 0.00, 0.04) -185: angle ( -6.824, 19.150, -4.966) ( -6.821, 19.152, -4.965) ( 0.04, 0.01, 0.01) -185: torsion ( -0.136, 45.168, -5.947) ( -0.136, 45.168, -5.947) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.062, -5.728, 10.689) ( 9.063, -5.727, 10.689) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 3.940, -39.525, 28.389) ( 3.944, -39.511, 28.392) ( 0.12, 0.03, 0.01) -185: bond ( 5.472, -27.716, -2.162) ( 5.472, -27.702, -2.162) ( 0.01, 0.05, 0.00) -185: angle ( 28.211, 6.634, -13.586) ( 28.215, 6.634, -13.584) ( 0.01, 0.00, 0.02) -185: torsion (-11.974, -5.473, 39.824) (-11.973, -5.473, 39.824) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.770, -12.970, 4.314) (-17.769, -12.970, 4.314) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 (-11.360, 9.849, -23.675) (-11.361, 9.882, -23.568) ( 0.01, 0.33, 0.45) -185: bond ( -1.097, 20.505, -3.627) ( -1.097, 20.519, -3.627) ( 0.01, 0.07, 0.01) -185: angle (-28.664, -1.892, -2.033) (-28.661, -1.892, -2.033) ( 0.01, 0.00, 0.00) -185: torsion ( 2.012, -3.156, -18.466) ( 2.012, -3.156, -18.462) ( 0.00, 0.00, 0.02) -185: oop ( 0.044, -0.132, -0.759) ( 0.038, -0.114, -0.657) ( 0.02, 0.23, 7.78) -185: vdw ( 16.346, -5.476, 1.211) ( 16.347, -5.476, 1.211) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 ( 36.308, 6.034, 29.955) ( 36.314, 6.038, 29.964) ( 0.02, 0.07, 0.03) -185: bond ( 18.767, -10.397, 28.481) ( 18.771, -10.396, 28.490) ( 0.02, 0.01, 0.03) -185: angle ( -1.700, 6.406, 3.457) ( -1.698, 6.409, 3.458) ( 0.11, 0.05, 0.02) -185: torsion ( 16.501, 18.716, -4.044) ( 16.502, 18.716, -4.043) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.739, -8.691, 2.060) ( 2.739, -8.691, 2.060) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 ( -3.055, -21.255, -46.663) ( -3.049, -21.250, -46.653) ( 0.18, 0.02, 0.02) -185: bond ( 18.481, -11.472, -29.819) ( 18.484, -11.471, -29.810) ( 0.02, 0.01, 0.03) -185: angle ( 2.922, 21.454, -6.444) ( 2.924, 21.456, -6.443) ( 0.07, 0.01, 0.01) -185: torsion (-22.485, -13.659, -8.686) (-22.484, -13.659, -8.686) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.973, -17.577, -1.714) ( -1.973, -17.577, -1.714) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 (-17.819, 36.412, 43.503) (-17.816, 36.415, 43.517) ( 0.02, 0.01, 0.03) -185: bond ( -7.195, -1.910, 37.298) ( -7.195, -1.910, 37.312) ( 0.00, 0.01, 0.04) -185: angle (-15.370, 18.468, -2.018) (-15.367, 18.471, -2.018) ( 0.02, 0.01, 0.00) -185: torsion ( -1.188, 41.884, 1.915) ( -1.188, 41.884, 1.915) ( 0.03, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.934, -22.031, 6.308) ( 5.934, -22.030, 6.308) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 43 ( 4.327, -52.811, 8.132) ( 4.332, -52.800, 8.135) ( 0.11, 0.02, 0.03) -185: bond ( 15.124, -34.548, -10.635) ( 15.126, -34.538, -10.634) ( 0.01, 0.03, 0.01) -185: angle ( 2.229, 8.850, -25.573) ( 2.232, 8.850, -25.570) ( 0.11, 0.01, 0.01) -185: torsion (-14.616, -17.750, 36.861) (-14.616, -17.750, 36.861) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.589, -9.362, 7.479) ( 1.590, -9.362, 7.479) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 44 (-18.443, 12.453, 56.330) (-18.440, 12.458, 56.341) ( 0.02, 0.04, 0.02) -185: bond ( 14.507, 17.400, 38.285) ( 14.508, 17.402, 38.296) ( 0.01, 0.01, 0.03) -185: angle (-18.110, 22.092, -3.181) (-18.108, 22.095, -3.180) ( 0.01, 0.01, 0.02) -185: torsion (-21.422, -19.062, 16.778) (-21.422, -19.062, 16.778) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.582, -7.977, 4.447) ( 6.582, -7.977, 4.447) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 45 ( 50.114, 12.768, -16.909) ( 50.124, 12.772, -16.904) ( 0.02, 0.03, 0.03) -185: bond ( 28.379, -12.263, -17.863) ( 28.388, -12.261, -17.859) ( 0.03, 0.01, 0.02) -185: angle ( -7.540, -4.218, -9.092) ( -7.539, -4.216, -9.090) ( 0.01, 0.06, 0.02) -185: torsion ( 15.446, 29.140, 4.546) ( 15.446, 29.140, 4.545) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 13.829, 0.108, 5.500) ( 13.830, 0.108, 5.500) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 46 ( 17.258, -74.872, -16.201) ( 17.261, -74.865, -16.188) ( 0.02, 0.01, 0.08) -185: bond ( 2.525, -6.603, -19.217) ( 2.525, -6.602, -19.205) ( 0.00, 0.02, 0.06) -185: angle ( -4.537, 11.154, -4.432) ( -4.534, 11.157, -4.431) ( 0.07, 0.03, 0.01) -185: torsion ( 6.819, -47.163, 17.109) ( 6.819, -47.162, 17.108) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 12.449, -32.261, -9.660) ( 12.450, -32.259, -9.660) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 47 ( -2.346, 17.106, 26.971) ( -2.338, 17.112, 26.979) ( 0.34, 0.04, 0.03) -185: bond (-24.673, 23.429, 25.665) (-24.669, 23.434, 25.670) ( 0.02, 0.02, 0.02) -185: angle (-11.688, -14.038, 1.582) (-11.686, -14.036, 1.584) ( 0.02, 0.02, 0.12) -185: torsion ( 5.673, -11.971, 16.379) ( 5.673, -11.971, 16.379) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 28.343, 19.686, -16.655) ( 28.344, 19.686, -16.654) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 48 ( 3.916, -11.977, -70.615) ( 3.923, -11.969, -70.610) ( 0.19, 0.06, 0.01) -185: bond ( 23.281, -24.777, -18.786) ( 23.286, -24.772, -18.783) ( 0.02, 0.02, 0.02) -185: angle ( -3.238, 3.945, -9.218) ( -3.236, 3.946, -9.216) ( 0.06, 0.04, 0.02) -185: torsion (-16.522, 17.754, -43.899) (-16.523, 17.754, -43.899) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.395, -8.898, 1.288) ( 0.396, -8.898, 1.288) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 49 ( 32.071, -33.304, 25.059) ( 32.075, -33.300, 25.072) ( 0.01, 0.01, 0.05) -185: bond ( 1.999, -6.832, 29.850) ( 1.998, -6.831, 29.863) ( 0.00, 0.01, 0.04) -185: angle ( -7.301, -5.703, -0.816) ( -7.298, -5.700, -0.815) ( 0.04, 0.05, 0.01) -185: torsion ( 29.488, -23.263, -7.295) ( 29.488, -23.262, -7.295) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.885, 2.492, 3.320) ( 7.886, 2.493, 3.320) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 50 (-42.456, 36.563, 2.121) (-42.451, 36.570, 2.129) ( 0.01, 0.02, 0.40) -185: bond (-12.892, 19.154, 24.179) (-12.890, 19.158, 24.186) ( 0.01, 0.02, 0.03) -185: angle ( 2.102, -1.369, 2.203) ( 2.104, -1.367, 2.204) ( 0.12, 0.14, 0.05) -185: torsion (-23.627, 17.730, -26.636) (-23.626, 17.730, -26.636) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.039, 1.048, 2.375) ( -8.039, 1.049, 2.375) ( 0.00, 0.04, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 51 ( 52.952, -9.860, -46.709) ( 52.958, -9.855, -46.698) ( 0.01, 0.05, 0.02) -185: bond (-15.220, 19.983, -45.230) (-15.219, 19.985, -45.219) ( 0.01, 0.01, 0.02) -185: angle (-20.705, -20.061, -1.898) (-20.702, -20.058, -1.898) ( 0.01, 0.01, 0.03) -185: torsion ( 29.317, -32.429, -24.199) ( 29.317, -32.428, -24.198) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 59.560, 22.646, 24.617) ( 59.562, 22.646, 24.618) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 52 (-30.119, 0.338, 61.014) (-30.115, 0.342, 61.026) ( 0.01, 0.13, 0.02) -185: bond ( 12.586, -9.382, 34.918) ( 12.587, -9.382, 34.929) ( 0.01, 0.01, 0.03) -185: angle ( -6.602, 16.545, 6.822) ( -6.600, 16.547, 6.823) ( 0.04, 0.01, 0.01) -185: torsion (-29.059, 7.019, 12.357) (-29.059, 7.019, 12.357) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -7.043, -13.843, 6.917) ( -7.043, -13.842, 6.917) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 53 ( 33.764, -28.975, -6.678) ( 33.769, -28.966, -6.671) ( 0.02, 0.03, 0.11) -185: bond ( 10.870, -19.294, -17.724) ( 10.872, -19.288, -17.719) ( 0.02, 0.03, 0.03) -185: angle (-11.286, -8.512, 2.339) (-11.283, -8.510, 2.340) ( 0.02, 0.02, 0.06) -185: torsion ( 26.667, 8.579, 7.023) ( 26.667, 8.580, 7.023) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.513, -9.748, 1.685) ( 7.513, -9.748, 1.685) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 54 (-47.852, -9.022, -44.500) (-47.849, -9.018, -44.486) ( 0.01, 0.05, 0.03) -185: bond ( 2.526, -0.643, -28.750) ( 2.526, -0.643, -28.736) ( 0.00, 0.01, 0.05) -185: angle ( -0.268, -2.711, 0.037) ( -0.265, -2.707, 0.037) ( 0.08, 0.13, 0.00) -185: torsion (-50.211, -9.373, -4.203) (-50.210, -9.372, -4.203) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.100, 3.705, -11.584) ( 0.101, 3.705, -11.584) ( 0.00, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 55 (-38.239, -5.705, -32.015) (-38.226, -5.702, -32.012) ( 0.03, 0.06, 0.01) -185: bond (-46.113, -4.032, -13.586) (-46.100, -4.032, -13.585) ( 0.03, 0.00, 0.01) -185: angle ( 3.509, -32.715, -2.200) ( 3.509, -32.712, -2.198) ( 0.00, 0.01, 0.09) -185: torsion ( 3.705, 6.365, -14.463) ( 3.705, 6.365, -14.463) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.660, 24.677, -1.765) ( 0.660, 24.678, -1.765) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 56 (-20.074, -19.534, 52.018) (-20.072, -19.531, 52.032) ( 0.01, 0.02, 0.03) -185: bond ( 1.302, 8.678, 40.215) ( 1.302, 8.678, 40.229) ( 0.01, 0.01, 0.03) -185: angle ( 9.027, -24.582, 5.010) ( 9.029, -24.580, 5.010) ( 0.02, 0.01, 0.00) -185: torsion (-17.002, -12.013, 3.142) (-17.002, -12.013, 3.142) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-13.401, 8.383, 3.651) (-13.401, 8.383, 3.651) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 57 ( 26.460, 29.842, -4.295) ( 26.464, 29.852, -4.290) ( 0.02, 0.03, 0.12) -185: bond ( 11.126, 23.554, -14.467) ( 11.128, 23.563, -14.464) ( 0.02, 0.04, 0.02) -185: angle ( 12.472, -8.642, -4.482) ( 12.474, -8.641, -4.480) ( 0.02, 0.01, 0.04) -185: torsion ( 11.289, 3.498, 14.382) ( 11.289, 3.498, 14.382) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.427, 11.433, 0.272) ( -8.427, 11.433, 0.272) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 58 ( 17.909, -40.158, -26.723) ( 17.915, -40.148, -26.721) ( 0.04, 0.02, 0.01) -185: bond ( 25.086, -34.130, -7.983) ( 25.091, -34.121, -7.983) ( 0.02, 0.03, 0.00) -185: angle (-20.491, -12.612, -10.496) (-20.489, -12.611, -10.494) ( 0.01, 0.01, 0.02) -185: torsion ( 3.136, 4.478, -9.283) ( 3.136, 4.478, -9.283) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 10.178, 2.107, 1.039) ( 10.178, 2.107, 1.039) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 59 ( 7.352, 34.910, -17.396) ( 7.357, 34.920, -17.391) ( 0.07, 0.03, 0.02) -185: bond ( 14.463, 26.266, -13.205) ( 14.466, 26.275, -13.203) ( 0.02, 0.03, 0.02) -185: angle (-16.868, 2.403, -13.698) (-16.866, 2.403, -13.696) ( 0.01, 0.03, 0.01) -185: torsion ( -3.902, 6.026, 7.716) ( -3.902, 6.026, 7.716) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 13.658, 0.216, 1.791) ( 13.659, 0.216, 1.791) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 60 ( -8.554, -15.355, 43.314) ( -8.551, -15.353, 43.328) ( 0.03, 0.02, 0.03) -185: bond ( -0.868, 5.060, 34.888) ( -0.869, 5.060, 34.902) ( 0.01, 0.00, 0.04) -185: angle (-22.600, -6.248, 0.343) (-22.597, -6.246, 0.343) ( 0.01, 0.03, 0.00) -185: torsion ( 0.908, -12.282, 1.803) ( 0.908, -12.281, 1.803) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 14.006, -1.886, 6.280) ( 14.007, -1.886, 6.280) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 61 (-51.991, 5.602, -4.126) (-51.979, 5.605, -4.121) ( 0.02, 0.06, 0.10) -185: bond (-42.778, -10.304, -17.569) (-42.767, -10.304, -17.567) ( 0.03, 0.00, 0.01) -185: angle ( -4.630, -20.181, 23.103) ( -4.629, -20.179, 23.105) ( 0.01, 0.01, 0.01) -185: torsion ( -7.164, 17.092, 7.415) ( -7.164, 17.092, 7.415) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.580, 18.995, -17.074) ( 2.580, 18.996, -17.074) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 62 (-21.495, 33.412, -10.092) (-21.491, 33.426, -10.089) ( 0.02, 0.04, 0.03) -185: bond ( 3.985, 46.253, -1.556) ( 3.985, 46.266, -1.556) ( 0.00, 0.03, 0.01) -185: angle ( 13.192, -0.148, 29.385) ( 13.194, -0.148, 29.388) ( 0.01, 0.00, 0.01) -185: torsion ( 21.003, -1.921, -3.329) ( 21.003, -1.921, -3.329) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-59.674, -10.772, -34.592) (-59.672, -10.772, -34.591) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 63 ( 16.626, -30.317, -28.851) ( 16.633, -30.313, -28.844) ( 0.05, 0.01, 0.02) -185: bond ( 23.941, -13.747, -21.268) ( 23.948, -13.745, -21.263) ( 0.03, 0.01, 0.02) -185: angle ( 6.188, -6.431, 11.125) ( 6.189, -6.429, 11.127) ( 0.02, 0.03, 0.01) -185: torsion (-12.366, -15.028, -4.213) (-12.366, -15.027, -4.213) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.138, 4.889, -14.495) ( -1.138, 4.889, -14.495) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 64 (-22.104, -23.871, 24.818) (-22.091, -23.868, 24.822) ( 0.06, 0.01, 0.02) -185: bond (-40.965, -6.579, 9.892) (-40.953, -6.579, 9.892) ( 0.03, 0.00, 0.01) -185: angle ( -5.448, -19.724, -35.671) ( -5.448, -19.722, -35.669) ( 0.00, 0.01, 0.01) -185: torsion ( 4.240, -15.032, 7.554) ( 4.240, -15.031, 7.554) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 20.069, 17.464, 43.044) ( 20.070, 17.464, 43.045) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 65 ( 41.479, 2.856, 23.643) ( 41.485, 2.861, 23.652) ( 0.01, 0.17, 0.04) -185: bond ( 23.063, -17.194, 32.166) ( 23.067, -17.192, 32.174) ( 0.02, 0.01, 0.02) -185: angle ( 22.666, -18.218, -25.987) ( 22.668, -18.216, -25.986) ( 0.01, 0.01, 0.00) -185: torsion ( 12.123, 12.492, -2.017) ( 12.123, 12.492, -2.017) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-16.374, 25.776, 19.481) (-16.373, 25.777, 19.481) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 66 (-25.698, 36.326, -3.779) (-25.695, 36.340, -3.776) ( 0.01, 0.04, 0.08) -185: bond ( 6.331, 45.473, 1.240) ( 6.331, 45.487, 1.240) ( 0.00, 0.03, 0.02) -185: angle ( 15.181, -1.371, -27.218) ( 15.183, -1.371, -27.215) ( 0.01, 0.00, 0.01) -185: torsion (-14.786, 2.193, -4.961) (-14.786, 2.193, -4.961) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-32.424, -9.969, 27.160) (-32.423, -9.968, 27.160) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 67 ( 4.802, 42.782, -15.312) ( 4.806, 42.796, -15.309) ( 0.08, 0.03, 0.02) -185: bond ( -3.755, 36.643, -1.571) ( -3.755, 36.657, -1.571) ( 0.00, 0.04, 0.01) -185: angle ( 5.815, 1.377, 18.212) ( 5.818, 1.377, 18.214) ( 0.05, 0.00, 0.01) -185: torsion ( 4.474, -0.552, -23.574) ( 4.474, -0.552, -23.573) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.731, 5.314, -8.379) ( -1.731, 5.314, -8.379) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 68 ( 18.600, -41.214, -25.758) ( 18.605, -41.210, -25.746) ( 0.03, 0.01, 0.05) -185: bond ( 9.516, -9.512, -29.381) ( 9.517, -9.511, -29.370) ( 0.01, 0.01, 0.04) -185: angle ( 10.913, -9.288, 6.544) ( 10.916, -9.286, 6.544) ( 0.03, 0.02, 0.01) -185: torsion ( 3.658, -33.517, 12.039) ( 3.658, -33.516, 12.039) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.487, 11.103, -14.960) ( -5.487, 11.103, -14.960) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 69 ( 24.242, 10.836, 42.437) ( 24.248, 10.842, 42.448) ( 0.02, 0.06, 0.02) -185: bond (-19.615, 22.847, 35.171) (-19.613, 22.851, 35.179) ( 0.01, 0.01, 0.02) -185: angle ( 7.226, -17.693, 15.520) ( 7.229, -17.691, 15.521) ( 0.03, 0.01, 0.01) -185: torsion ( 38.219, -14.554, 30.761) ( 38.219, -14.554, 30.762) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.588, 20.236, -39.015) ( -1.586, 20.237, -39.014) ( 0.07, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 70 (-41.118, 22.843, -11.862) (-41.111, 22.847, -11.852) ( 0.02, 0.02, 0.08) -185: bond (-18.980, 5.841, -25.923) (-18.975, 5.841, -25.914) ( 0.02, 0.01, 0.03) -185: angle ( 2.186, -11.955, -4.297) ( 2.188, -11.952, -4.296) ( 0.08, 0.02, 0.02) -185: torsion (-23.335, 16.633, 20.836) (-23.334, 16.633, 20.836) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.990, 12.324, -2.478) ( -0.989, 12.325, -2.478) ( 0.05, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 71 (-22.526, -19.580, 14.759) (-22.514, -19.576, 14.763) ( 0.05, 0.02, 0.03) -185: bond (-32.343, -13.094, 11.917) (-32.332, -13.092, 11.919) ( 0.03, 0.01, 0.01) -185: angle ( -3.695, -21.026, -33.117) ( -3.694, -21.024, -33.115) ( 0.01, 0.01, 0.01) -185: torsion ( 2.069, -3.141, 2.162) ( 2.069, -3.141, 2.162) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.442, 17.681, 33.797) ( 11.443, 17.681, 33.797) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 72 ( 28.513, -2.885, 23.663) ( 28.521, -2.883, 23.672) ( 0.03, 0.10, 0.04) -185: bond ( 26.477, -7.603, 29.522) ( 26.483, -7.603, 29.530) ( 0.02, 0.00, 0.02) -185: angle ( 23.889, -8.494, -23.613) ( 23.890, -8.492, -23.612) ( 0.01, 0.02, 0.00) -185: torsion ( 3.479, 5.766, -1.636) ( 3.479, 5.767, -1.636) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-25.332, 7.445, 19.389) (-25.331, 7.445, 19.390) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 73 (-17.606, 34.717, -4.281) (-17.603, 34.731, -4.278) ( 0.02, 0.04, 0.08) -185: bond ( -4.935, 45.959, -3.462) ( -4.935, 45.973, -3.463) ( 0.00, 0.03, 0.00) -185: angle ( 15.380, -0.530, -28.957) ( 15.382, -0.530, -28.955) ( 0.01, 0.00, 0.01) -185: torsion ( -3.445, -0.437, -0.896) ( -3.445, -0.437, -0.896) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-24.606, -10.275, 29.035) (-24.605, -10.275, 29.036) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 74 (-49.166, -29.527, -81.473) (-49.157, -29.524, -81.458) ( 0.02, 0.01, 0.02) -185: bond (-44.679, -30.815, -66.485) (-44.673, -30.812, -66.471) ( 0.01, 0.01, 0.02) -185: angle ( 32.405, 13.263, -27.929) ( 32.406, 13.263, -27.927) ( 0.01, 0.00, 0.01) -185: torsion ( 0.186, -0.363, 0.043) ( 0.186, -0.363, 0.043) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-37.078, -11.611, 12.897) (-37.076, -11.611, 12.897) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 22 # gradients -185: ok 23 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (471.070, -527.809, 235.674) (471.068, -527.650, 235.807) ( 0.00, 0.03, 0.06) -185: bond (282.282, -338.460, 183.324) (282.308, -338.434, 183.329) ( 0.01, 0.01, 0.00) -185: angle (223.482, -162.837, 60.542) (223.499, -162.822, 60.544) ( 0.01, 0.01, 0.00) -185: torsion ( 6.514, -3.017, -7.176) ( 6.516, -3.014, -7.160) ( 0.02, 0.07, 0.23) -185: oop ( 0.299, -0.686, -0.777) ( 0.251, -0.571, -0.667) ( 1.43, 7.90, 8.55) -185: vdw (-41.507, -22.810, -0.239) (-41.506, -22.810, -0.239) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-37.678, 495.727, -93.390) (-37.527, 495.643, -93.793) ( 0.40, 0.02, 0.43) -185: bond (181.430, 258.233, -39.725) (181.458, 258.263, -39.721) ( 0.02, 0.01, 0.01) -185: angle (-176.405, 185.504, -106.176) (-176.388, 185.515, -106.173) ( 0.01, 0.01, 0.00) -185: torsion (-15.467, 17.518, 74.486) (-15.466, 17.520, 74.506) ( 0.01, 0.01, 0.03) -185: oop ( -0.647, 0.819, 2.707) ( -0.545, 0.691, 2.277) ( 6.61, 10.54, 15.86) -185: vdw (-26.588, 33.653, -24.682) (-26.586, 33.653, -24.682) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-70.571, 413.449, -6.654) (-70.580, 413.518, -6.036) ( 0.01, 0.02, 9.28) -185: bond ( 24.585, 49.198, 0.771) ( 24.613, 49.244, 0.772) ( 0.12, 0.09, 0.05) -185: angle (-71.834, 356.155, -23.113) (-71.810, 356.171, -23.113) ( 0.03, 0.00, 0.00) -185: torsion ( -9.725, 14.444, 21.224) ( -9.725, 14.444, 21.230) ( 0.00, 0.00, 0.03) -185: oop ( 0.353, -0.045, -3.367) ( 0.290, -0.039, -2.757) ( 2.19, 0.03, 18.12) -185: vdw (-13.950, -6.302, -2.168) (-13.949, -6.301, -2.168) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 67.296, 345.733, -116.832) ( 67.465, 345.534, -117.404) ( 0.25, 0.06, 0.49) -185: bond ( 20.962, 334.056, -140.328) ( 20.991, 334.095, -140.317) ( 0.14, 0.01, 0.01) -185: angle ( 51.638, 24.695, -7.235) ( 51.658, 24.709, -7.233) ( 0.04, 0.06, 0.04) -185: torsion ( -1.442, 10.041, 17.530) ( -1.441, 10.045, 17.545) ( 0.04, 0.04, 0.09) -185: oop ( -0.714, 1.530, 3.590) ( -0.594, 1.273, 2.990) ( 8.56, 16.80, 16.72) -185: vdw ( -3.149, -24.589, 9.611) ( -3.149, -24.588, 9.611) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-63.482, -7.984, -114.601) (-63.515, -7.856, -114.371) ( 0.05, 1.60, 0.20) -185: bond ( 1.526, 54.724, -23.955) ( 1.527, 54.752, -23.950) ( 0.02, 0.05, 0.02) -185: angle (-57.069, -2.678, -9.760) (-57.061, -2.678, -9.760) ( 0.02, 0.00, 0.00) -185: torsion ( 17.384, -39.452, -89.086) ( 17.384, -39.451, -89.083) ( 0.00, 0.00, 0.00) -185: oop ( 0.236, -0.536, -1.211) ( 0.194, -0.438, -0.990) ( 1.02, 5.24, 18.26) -185: vdw (-25.559, -20.041, 9.411) (-25.558, -20.041, 9.411) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-324.748, -239.216, 64.079) (-324.734, -239.089, 64.310) ( 0.00, 0.05, 0.36) -185: bond (-298.909, -143.325, 5.907) (-298.880, -143.297, 5.912) ( 0.01, 0.02, 0.09) -185: angle (-31.422, -42.662, 11.915) (-31.404, -42.647, 11.917) ( 0.06, 0.03, 0.02) -185: torsion ( -4.860, 10.627, 20.995) ( -4.860, 10.630, 21.019) ( 0.01, 0.02, 0.12) -185: oop ( 0.233, -0.526, -1.282) ( 0.197, -0.445, -1.083) ( 0.83, 4.26, 15.52) -185: vdw ( 10.211, -63.330, 26.545) ( 10.214, -63.330, 26.545) ( 0.03, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-237.204, 105.160, -7.206) (-237.068, 105.024, -7.751) ( 0.06, 0.13, 7.56) -185: bond (-276.789, 151.802, -85.378) (-276.753, 151.831, -85.372) ( 0.01, 0.02, 0.01) -185: angle ( 62.975, -107.332, 44.691) ( 62.994, -107.313, 44.693) ( 0.03, 0.02, 0.00) -185: torsion ( -8.959, 9.460, 46.715) ( -8.959, 9.463, 46.741) ( 0.00, 0.03, 0.06) -185: oop ( -0.441, 0.992, 3.150) ( -0.362, 0.805, 2.572) ( 3.48, 18.47, 18.37) -185: vdw (-13.990, 50.238, -16.384) (-13.988, 50.238, -16.384) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( 12.867, 56.253, 18.035) ( 12.903, 56.306, 18.097) ( 0.28, 0.09, 0.34) -185: bond (-13.555, 39.305, -14.952) (-13.526, 39.328, -14.949) ( 0.21, 0.06, 0.02) -185: angle ( 3.621, 68.824, -22.507) ( 3.631, 68.838, -22.505) ( 0.29, 0.02, 0.01) -185: torsion ( -4.379, 10.462, 32.449) ( -4.379, 10.465, 32.470) ( 0.01, 0.02, 0.06) -185: oop ( 0.027, -0.075, -0.222) ( 0.023, -0.063, -0.185) ( 0.01, 0.09, 0.80) -185: vdw ( 27.152, -62.265, 23.266) ( 27.153, -62.263, 23.266) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (193.905, -249.150, 113.403) (193.722, -248.655, 114.753) ( 0.09, 0.20, 1.19) -185: bond (187.582, -203.883, 60.781) (187.623, -203.848, 60.788) ( 0.02, 0.02, 0.01) -185: angle (-37.635, -20.082, 257.774) (-37.622, -20.065, 257.781) ( 0.04, 0.08, 0.00) -185: torsion ( 45.057, -48.667, -185.202) ( 45.058, -48.665, -185.184) ( 0.00, 0.00, 0.01) -185: oop ( 1.431, -2.502, -7.557) ( 1.193, -2.061, -6.238) (16.62, 17.62, 17.45) -185: vdw ( -2.531, 25.983, -12.393) ( -2.531, 25.984, -12.393) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 13.498, 89.796, -22.035) ( 13.513, 89.914, -21.812) ( 0.11, 0.13, 1.01) -185: bond ( 14.795, -92.389, 33.934) ( 14.825, -92.367, 33.938) ( 0.20, 0.02, 0.01) -185: angle ( -4.599, 137.077, -47.403) ( -4.589, 137.093, -47.401) ( 0.21, 0.01, 0.00) -185: torsion ( -2.797, 6.187, 23.576) ( -2.796, 6.190, 23.595) ( 0.01, 0.05, 0.08) -185: oop ( 0.141, -0.424, -1.088) ( 0.116, -0.349, -0.891) ( 0.36, 3.18, 18.10) -185: vdw ( 5.957, 39.344, -31.053) ( 5.958, 39.346, -31.053) ( 0.02, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-264.108, -25.417, -102.288) (-263.234, -26.150, -98.666) ( 0.33, 2.89, 3.54) -185: bond (-109.904, -40.910, -2.486) (-109.872, -40.882, -2.482) ( 0.03, 0.07, 0.17) -185: angle (-195.311, 7.602, -92.894) (-195.293, 7.618, -92.891) ( 0.01, 0.22, 0.00) -185: torsion ( 9.228, -10.620, 14.738) ( 9.228, -10.617, 14.754) ( 0.01, 0.02, 0.11) -185: oop ( -2.539, 2.424, -11.214) ( -1.716, 1.642, -7.615) (32.39, 32.27, 32.09) -185: vdw ( 34.418, 16.088, -10.432) ( 34.419, 16.089, -10.432) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-10.655, -5.268, 33.617) (-10.638, -5.289, 33.534) ( 0.16, 0.39, 0.25) -185: bond ( -0.711, -13.338, 5.041) ( -0.711, -13.325, 5.043) ( 0.01, 0.10, 0.04) -185: angle (-13.750, 0.175, -1.474) (-13.746, 0.175, -1.474) ( 0.03, 0.00, 0.01) -185: torsion ( -5.404, 15.649, 40.584) ( -5.404, 15.650, 40.588) ( 0.00, 0.00, 0.01) -185: oop ( -0.079, 0.232, 0.602) ( -0.067, 0.198, 0.513) ( 0.09, 0.80, 5.37) -185: vdw ( 9.289, -7.986, -11.136) ( 9.290, -7.986, -11.136) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 66.427, -38.297, 22.022) ( 66.501, -38.326, 21.831) ( 0.11, 0.08, 0.86) -185: bond (-74.778, 101.329, -42.944) (-74.750, 101.356, -42.940) ( 0.04, 0.03, 0.01) -185: angle (122.829, -85.985, 43.246) (122.846, -85.974, 43.248) ( 0.01, 0.01, 0.00) -185: torsion ( -0.391, -1.784, -5.935) ( -0.390, -1.782, -5.918) ( 0.01, 0.11, 0.29) -185: oop ( -0.156, 0.401, 1.216) ( -0.129, 0.331, 1.004) ( 0.42, 2.81, 17.45) -185: vdw ( 18.922, -52.258, 26.438) ( 18.925, -52.258, 26.438) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 3.198, 9.195, -4.323) ( 3.204, 9.206, -4.326) ( 0.19, 0.12, 0.07) -185: bond ( 0.210, 14.965, -4.957) ( 0.211, 14.979, -4.956) ( 0.00, 0.09, 0.03) -185: angle (-14.465, -0.365, -1.719) (-14.461, -0.365, -1.719) ( 0.03, 0.00, 0.00) -185: torsion ( 0.130, -0.332, -1.002) ( 0.130, -0.332, -0.997) ( 0.00, 0.02, 0.45) -185: oop ( -0.007, 0.018, 0.053) ( -0.006, 0.015, 0.044) ( 0.00, 0.01, 0.05) -185: vdw ( 17.329, -5.091, 3.301) ( 17.330, -5.090, 3.301) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 17.048, -54.468, 19.577) ( 17.058, -54.447, 19.617) ( 0.06, 0.04, 0.21) -185: bond ( 38.909, -24.186, 13.345) ( 38.921, -24.181, 13.346) ( 0.03, 0.02, 0.01) -185: angle ( 26.991, 38.282, -9.354) ( 26.993, 38.285, -9.354) ( 0.01, 0.01, 0.00) -185: torsion ( 1.051, -2.570, -7.725) ( 1.051, -2.570, -7.722) ( 0.01, 0.01, 0.04) -185: oop ( 0.031, -0.077, -0.230) ( 0.026, -0.065, -0.195) ( 0.02, 0.09, 0.82) -185: vdw (-49.934, -65.917, 23.541) (-49.933, -65.916, 23.542) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (278.663, 5.967, 262.660) (278.204, 9.369, 253.668) ( 0.16, 57.02, 3.42) -185: bond (180.951, 70.243, 137.128) (180.987, 70.270, 137.138) ( 0.02, 0.04, 0.01) -185: angle ( 82.812, -42.011, 198.186) ( 82.825, -41.995, 198.196) ( 0.02, 0.04, 0.01) -185: torsion ( 18.286, -3.713, -101.874) ( 18.286, -3.712, -101.868) ( 0.00, 0.03, 0.01) -185: oop ( 1.318, -11.030, 27.670) ( 0.809, -7.673, 18.651) (38.58, 30.44, 32.59) -185: vdw ( -4.704, -7.522, 1.551) ( -4.704, -7.521, 1.551) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 84.082, -105.411, -282.117) ( 84.177, -105.539, -282.518) ( 0.11, 0.12, 0.14) -185: bond (-11.281, -124.452, 87.022) (-11.271, -124.418, 87.044) ( 0.08, 0.03, 0.02) -185: angle (160.110, 8.205, -361.401) (160.118, 8.215, -361.388) ( 0.00, 0.11, 0.00) -185: torsion (-43.213, -25.781, 2.923) (-43.215, -25.781, 2.925) ( 0.01, 0.00, 0.06) -185: oop ( -0.470, 0.957, 2.442) ( -0.392, 0.785, 2.004) ( 3.68, 16.40, 17.91) -185: vdw (-21.064, 35.661, -13.103) (-21.063, 35.661, -13.103) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-42.175, -64.158, 24.966) (-42.160, -64.153, 24.962) ( 0.04, 0.01, 0.02) -185: bond ( 13.563, -8.815, 6.597) ( 13.572, -8.811, 6.599) ( 0.07, 0.04, 0.03) -185: angle (-45.163, -62.520, 9.406) (-45.161, -62.517, 9.406) ( 0.00, 0.00, 0.00) -185: torsion ( -4.924, 6.352, 18.603) ( -4.924, 6.352, 18.606) ( 0.01, 0.01, 0.02) -185: oop ( -0.021, 0.027, 0.078) ( -0.018, 0.023, 0.068) ( 0.01, 0.01, 0.08) -185: vdw ( -5.630, 0.799, -9.718) ( -5.629, 0.800, -9.718) ( 0.02, 0.10, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 67.449, -41.898, -169.761) ( 67.635, -43.654, -167.348) ( 0.28, 4.19, 1.42) -185: bond ( 97.077, -132.695, -184.757) ( 97.096, -132.670, -184.735) ( 0.02, 0.02, 0.01) -185: angle ( 16.888, 31.742, -3.539) ( 16.903, 31.755, -3.528) ( 0.09, 0.04, 0.33) -185: torsion (-24.977, 16.521, -6.853) (-24.976, 16.522, -6.851) ( 0.01, 0.01, 0.03) -185: oop ( -0.353, 5.757, -7.625) ( -0.205, 3.961, -5.249) ( 5.25, 31.20, 31.17) -185: vdw (-21.185, 36.777, 33.015) (-21.184, 36.777, 33.015) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-42.589, 167.344, -55.096) (-43.025, 166.640, -51.907) ( 1.02, 0.42, 5.79) -185: bond (-111.773, 201.469, -32.121) (-111.748, 201.491, -32.102) ( 0.02, 0.01, 0.06) -185: angle ( 5.513, -26.008, -36.202) ( 5.527, -25.993, -36.190) ( 0.24, 0.06, 0.03) -185: torsion ( -0.714, -9.763, 60.169) ( -0.713, -9.761, 60.171) ( 0.06, 0.02, 0.00) -185: oop ( 1.667, 2.637, -9.518) ( 1.190, 1.892, -6.363) (28.60, 28.23, 33.15) -185: vdw ( 62.718, -0.991, -37.423) ( 62.719, -0.989, -37.423) ( 0.00, 0.21, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-33.512, 23.063, -3.966) (-33.501, 23.071, -3.963) ( 0.03, 0.03, 0.09) -185: bond (-31.077, 20.848, -2.732) (-31.067, 20.852, -2.732) ( 0.03, 0.02, 0.00) -185: angle (-15.774, -26.485, -22.772) (-15.773, -26.483, -22.770) ( 0.01, 0.01, 0.01) -185: torsion ( 2.488, 4.108, 3.058) ( 2.488, 4.108, 3.058) ( 0.00, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 10.851, 24.593, 18.480) ( 10.851, 24.594, 18.480) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 10.571, -19.110, 36.550) ( 10.574, -19.105, 36.563) ( 0.03, 0.03, 0.04) -185: bond ( 2.555, -9.282, 29.641) ( 2.555, -9.281, 29.653) ( 0.00, 0.01, 0.04) -185: angle ( 9.571, -6.146, -2.748) ( 9.573, -6.143, -2.747) ( 0.03, 0.06, 0.01) -185: torsion ( 3.442, -10.375, -3.544) ( 3.442, -10.375, -3.544) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.997, 6.693, 13.201) ( -4.997, 6.693, 13.201) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 19.423, 7.923, 3.579) ( 19.832, 8.669, -1.831) ( 2.10, 9.42, 151.16) -185: bond ( 17.215, -149.752, 27.789) ( 17.241, -149.732, 27.807) ( 0.15, 0.01, 0.07) -185: angle ( 7.197, 94.829, -53.684) ( 7.210, 94.843, -53.673) ( 0.18, 0.02, 0.02) -185: torsion ( 1.418, 9.176, 1.378) ( 1.419, 9.178, 1.380) ( 0.04, 0.01, 0.12) -185: oop ( -0.780, -1.502, 11.549) ( -0.412, -0.793, 6.107) (28.72, 47.20, 47.12) -185: vdw ( -5.626, 55.172, 16.547) ( -5.626, 55.173, 16.548) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 1.060, -29.258, -33.345) ( 1.064, -29.248, -33.337) ( 0.43, 0.03, 0.02) -185: bond ( -0.887, -26.615, -23.717) ( -0.888, -26.607, -23.711) ( 0.01, 0.03, 0.03) -185: angle (-18.258, -0.087, 0.779) (-18.254, -0.086, 0.780) ( 0.02, 0.01, 0.11) -185: torsion ( 5.322, -1.135, 1.073) ( 5.323, -1.134, 1.074) ( 0.01, 0.03, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 14.883, -1.420, -11.480) ( 14.883, -1.420, -11.480) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 13.145, 18.444, 16.037) ( 11.955, 21.723, 11.825) ( 9.06, 17.78, 26.26) -185: bond (-94.231, 40.802, 117.863) (-94.212, 40.826, 117.885) ( 0.02, 0.06, 0.02) -185: angle ( 50.490, 12.886, -87.023) ( 50.504, 12.899, -87.011) ( 0.03, 0.10, 0.01) -185: torsion ( 8.637, -1.660, -3.054) ( 8.638, -1.660, -3.052) ( 0.01, 0.05, 0.05) -185: oop ( 2.615, -6.878, 9.013) ( 1.389, -3.638, 4.766) (46.87, 47.11, 47.12) -185: vdw ( 45.634, -26.705, -20.762) ( 45.635, -26.705, -20.762) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 13.802, 5.192, 43.786) ( 13.807, 5.198, 43.798) ( 0.04, 0.10, 0.03) -185: bond ( 5.791, -12.703, 30.382) ( 5.791, -12.701, 30.394) ( 0.00, 0.01, 0.04) -185: angle (-16.364, 4.009, 4.793) (-16.360, 4.012, 4.793) ( 0.02, 0.05, 0.01) -185: torsion ( -7.294, 3.616, 2.901) ( -7.294, 3.617, 2.901) ( 0.00, 0.02, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 31.670, 10.269, 5.710) ( 31.670, 10.270, 5.710) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (-226.813, -179.102, 52.340) (-221.922, -183.663, 68.873) ( 2.16, 2.55, 31.59) -185: bond (-177.616, -107.417, -25.193) (-177.588, -107.390, -25.182) ( 0.02, 0.03, 0.04) -185: angle (-45.676, -83.275, 105.305) (-45.666, -83.266, 105.315) ( 0.02, 0.01, 0.01) -185: torsion ( -6.273, -6.860, 7.241) ( -6.273, -6.860, 7.242) ( 0.01, 0.01, 0.02) -185: oop (-10.324, 9.769, -35.043) ( -5.472, 5.171, -18.531) (47.00, 47.06, 47.12) -185: vdw ( 13.077, 8.681, 0.030) ( 13.077, 8.682, 0.030) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-14.391, 7.028, -45.466) (-14.387, 7.032, -45.454) ( 0.03, 0.07, 0.03) -185: bond ( -5.154, 13.357, -29.996) ( -5.153, 13.359, -29.984) ( 0.00, 0.02, 0.04) -185: angle ( -2.656, -8.614, -3.382) ( -2.652, -8.612, -3.381) ( 0.15, 0.02, 0.02) -185: torsion ( 3.759, -15.013, -7.335) ( 3.759, -15.012, -7.334) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.341, 17.298, -4.754) (-10.340, 17.298, -4.754) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( -5.253, 36.842, 25.540) ( -5.248, 36.851, 25.547) ( 0.08, 0.03, 0.03) -185: bond ( 2.097, 29.406, 25.397) ( 2.096, 29.414, 25.403) ( 0.01, 0.03, 0.02) -185: angle ( -4.491, -4.048, 5.055) ( -4.486, -4.047, 5.056) ( 0.09, 0.03, 0.03) -185: torsion ( -3.188, 5.779, -6.429) ( -3.188, 5.779, -6.429) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.330, 5.705, 1.517) ( 0.330, 5.705, 1.517) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 ( 35.113, -27.798, -3.420) ( 35.124, -27.791, -3.417) ( 0.03, 0.02, 0.09) -185: bond ( 33.176, -19.737, 2.161) ( 33.186, -19.733, 2.160) ( 0.03, 0.02, 0.01) -185: angle ( -3.776, -5.907, 4.053) ( -3.775, -5.904, 4.056) ( 0.02, 0.05, 0.07) -185: torsion ( 0.494, 0.030, -7.310) ( 0.494, 0.030, -7.309) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 5.219, -2.184, -2.324) ( 5.219, -2.184, -2.324) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-17.885, 11.410, -42.928) (-17.882, 11.416, -42.915) ( 0.02, 0.05, 0.03) -185: bond ( -3.438, 9.943, -31.450) ( -3.438, 9.945, -31.438) ( 0.00, 0.01, 0.04) -185: angle (-10.542, 1.949, 1.770) (-10.540, 1.953, 1.770) ( 0.02, 0.18, 0.02) -185: torsion (-10.875, 9.024, 4.044) (-10.875, 9.025, 4.044) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.970, -9.506, -17.292) ( 6.970, -9.506, -17.291) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 95.444, 75.761, -29.268) ( 91.463, 76.420, -36.087) ( 4.17, 0.87, 23.30) -185: bond ( 79.454, 68.430, -40.021) ( 79.465, 68.438, -40.019) ( 0.01, 0.01, 0.01) -185: angle (-13.089, 3.160, -20.582) (-13.088, 3.162, -20.580) ( 0.01, 0.08, 0.01) -185: torsion ( 5.630, -0.653, 10.064) ( 5.630, -0.653, 10.064) ( 0.00, 0.01, 0.00) -185: oop ( 8.489, -1.389, 14.481) ( 4.494, -0.740, 7.658) (47.06, 46.69, 47.11) -185: vdw ( 14.961, 6.212, 6.789) ( 14.961, 6.213, 6.789) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (189.454, -110.770, 76.092) (189.503, -110.748, 75.776) ( 0.03, 0.02, 0.42) -185: bond ( -2.952, -17.848, 0.346) ( -2.951, -17.815, 0.346) ( 0.03, 0.18, 0.00) -185: angle (134.063, -21.890, 16.377) (134.071, -21.890, 16.377) ( 0.01, 0.00, 0.00) -185: torsion ( -5.870, 1.961, 50.922) ( -5.870, 1.961, 50.924) ( 0.00, 0.00, 0.00) -185: oop ( -0.172, 0.057, 1.440) ( -0.135, 0.044, 1.123) ( 0.65, 0.07, 21.99) -185: vdw ( 64.385, -73.050, 7.007) ( 64.387, -73.048, 7.006) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 (-114.085, -436.257, -8.826) (-114.031, -436.226, -8.959) ( 0.05, 0.01, 1.51) -185: bond (-43.893, -58.475, -1.380) (-43.862, -58.455, -1.379) ( 0.07, 0.03, 0.06) -185: angle (-17.582, -340.487, 16.912) (-17.577, -340.471, 16.914) ( 0.03, 0.00, 0.01) -185: torsion ( 3.958, -1.494, -32.890) ( 3.958, -1.494, -32.888) ( 0.00, 0.00, 0.01) -185: oop ( -0.137, 0.049, 1.124) ( -0.120, 0.043, 0.986) ( 0.23, 0.03, 12.29) -185: vdw (-56.431, -35.849, 7.408) (-56.430, -35.849, 7.408) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 (-145.580, 277.134, -34.469) (-145.559, 277.149, -34.468) ( 0.01, 0.01, 0.00) -185: bond ( 58.595, 46.521, 3.695) ( 58.611, 46.531, 3.696) ( 0.03, 0.02, 0.01) -185: angle (-126.434, 161.100, -23.313) (-126.430, 161.103, -23.313) ( 0.00, 0.00, 0.00) -185: torsion ( 0.371, -0.199, -3.388) ( 0.371, -0.199, -3.387) ( 0.00, 0.00, 0.03) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-78.112, 69.712, -11.463) (-78.110, 69.713, -11.464) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-187.163, -27.561, 60.499) (-187.130, -27.545, 60.523) ( 0.02, 0.06, 0.04) -185: bond ( 15.389, -25.488, -12.365) ( 15.417, -25.476, -12.350) ( 0.18, 0.05, 0.12) -185: angle (-175.348, -38.674, 66.261) (-175.342, -38.668, 66.270) ( 0.00, 0.01, 0.01) -185: torsion (-31.171, 14.161, 5.951) (-31.172, 14.159, 5.949) ( 0.00, 0.02, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.967, 22.439, 0.652) ( 3.967, 22.440, 0.652) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (133.139, 15.824, 156.200) (133.159, 15.846, 156.232) ( 0.02, 0.13, 0.02) -185: bond ( 1.917, -24.367, -14.029) ( 1.935, -24.350, -14.008) ( 0.91, 0.07, 0.15) -185: angle (106.617, 4.098, 150.618) (106.621, 4.105, 150.629) ( 0.00, 0.15, 0.01) -185: torsion ( 35.985, 22.581, 18.000) ( 35.983, 22.579, 17.999) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-11.380, 13.512, 1.610) (-11.380, 13.513, 1.610) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 62.861, 47.608, -92.087) ( 62.865, 47.613, -92.079) ( 0.01, 0.01, 0.01) -185: bond (-24.635, 43.305, -50.958) (-24.634, 43.309, -50.951) ( 0.01, 0.01, 0.01) -185: angle ( 70.576, 3.937, -30.777) ( 70.578, 3.938, -30.776) ( 0.00, 0.01, 0.00) -185: torsion ( 21.159, -0.459, -10.620) ( 21.158, -0.459, -10.620) ( 0.00, 0.02, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.238, 0.825, 0.267) ( -4.238, 0.825, 0.267) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 ( 19.472, -70.371, 100.393) ( 19.480, -70.369, 100.400) ( 0.04, 0.00, 0.01) -185: bond (-48.674, -18.329, 48.688) (-48.668, -18.329, 48.694) ( 0.01, 0.00, 0.01) -185: angle ( 53.644, -47.965, 35.561) ( 53.645, -47.964, 35.563) ( 0.00, 0.00, 0.00) -185: torsion ( 18.791, -9.332, 15.268) ( 18.791, -9.332, 15.268) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.289, 5.255, 0.875) ( -4.289, 5.255, 0.875) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 ( -2.451, 37.590, -114.230) ( -2.447, 37.597, -114.225) ( 0.18, 0.02, 0.00) -185: bond ( 38.547, 52.842, -29.733) ( 38.551, 52.849, -29.730) ( 0.01, 0.01, 0.01) -185: angle (-35.447, -11.705, -66.772) (-35.446, -11.705, -66.769) ( 0.00, 0.00, 0.00) -185: torsion ( -8.694, -5.083, -20.310) ( -8.695, -5.083, -20.310) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.143, 1.536, 2.584) ( 3.143, 1.537, 2.584) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 (-53.959, -84.045, 72.544) (-53.957, -84.043, 72.557) ( 0.00, 0.00, 0.02) -185: bond ( 13.120, -10.545, 68.597) ( 13.120, -10.545, 68.610) ( 0.00, 0.00, 0.02) -185: angle (-50.377, -58.390, 0.659) (-50.376, -58.387, 0.659) ( 0.00, 0.00, 0.00) -185: torsion (-20.091, -17.796, 1.107) (-20.091, -17.796, 1.107) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.390, 2.685, 2.181) ( 3.390, 2.685, 2.181) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 ( 24.269, 89.804, -56.022) ( 24.271, 89.808, -56.009) ( 0.00, 0.01, 0.02) -185: bond ( 17.871, 1.513, -55.564) ( 17.872, 1.513, -55.552) ( 0.01, 0.02, 0.02) -185: angle ( -5.898, 61.600, -0.220) ( -5.897, 61.605, -0.220) ( 0.01, 0.01, 0.00) -185: torsion ( 11.599, 28.029, 4.495) ( 11.598, 28.029, 4.494) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.697, -1.338, -4.732) ( 0.697, -1.338, -4.732) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 24 # gradients -185: ok 25 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-105.174, -144.268, -14.253) (-105.139, -144.236, -14.237) ( 0.03, 0.02, 0.11) -185: bond ( 10.278, -33.838, -0.603) ( 10.305, -33.816, -0.603) ( 0.26, 0.06, 0.04) -185: angle (-116.113, -109.997, -17.391) (-116.106, -109.987, -17.391) ( 0.01, 0.01, 0.00) -185: torsion ( -0.359, -0.205, 3.663) ( -0.358, -0.205, 3.677) ( 0.01, 0.00, 0.39) -185: oop ( -0.004, -0.003, 0.036) ( -0.004, -0.003, 0.037) ( 0.00, 0.00, 0.00) -185: vdw ( 1.024, -0.225, 0.043) ( 1.024, -0.225, 0.043) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (153.731, -28.974, 22.362) (153.756, -28.939, 22.490) ( 0.02, 0.12, 0.57) -185: bond (164.318, -90.976, 13.729) (164.344, -90.949, 13.730) ( 0.02, 0.03, 0.01) -185: angle ( -2.354, 65.055, 3.163) ( -2.344, 65.069, 3.163) ( 0.43, 0.02, 0.01) -185: torsion ( -0.759, -0.446, 6.049) ( -0.759, -0.446, 6.069) ( 0.02, 0.00, 0.32) -185: oop ( 0.070, 0.034, -0.590) ( 0.057, 0.028, -0.483) ( 0.09, 0.02, 6.34) -185: vdw ( -7.543, -2.641, 0.012) ( -7.543, -2.641, 0.012) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-196.107, 57.985, 24.397) (-196.048, 58.038, 24.240) ( 0.03, 0.09, 0.64) -185: bond (-125.927, 114.595, -7.662) (-125.899, 114.622, -7.661) ( 0.02, 0.02, 0.02) -185: angle (-10.976, -97.837, -9.535) (-10.962, -97.823, -9.532) ( 0.13, 0.01, 0.02) -185: torsion ( -4.310, -1.339, 47.040) ( -4.310, -1.339, 47.053) ( 0.00, 0.00, 0.03) -185: oop ( -0.106, -0.070, 1.089) ( -0.090, -0.059, 0.916) ( 0.17, 0.08, 15.84) -185: vdw (-54.788, 42.635, -6.536) (-54.787, 42.636, -6.536) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( 21.003, -132.495, -21.471) ( 21.009, -132.491, -21.075) ( 0.03, 0.00, 1.85) -185: bond ( 25.927, -12.270, 1.359) ( 25.949, -12.244, 1.360) ( 0.09, 0.22, 0.03) -185: angle ( 35.206, -105.041, 15.337) ( 35.221, -105.032, 15.339) ( 0.04, 0.01, 0.01) -185: torsion ( 0.139, -0.196, -37.773) ( 0.139, -0.196, -37.760) ( 0.00, 0.00, 0.03) -185: oop ( 0.200, 0.174, -2.187) ( 0.167, 0.142, -1.805) ( 0.66, 0.55, 17.44) -185: vdw (-40.469, -15.160, 1.792) (-40.468, -15.160, 1.792) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-36.779, -70.807, -60.582) (-34.794, -71.395, -56.096) ( 5.40, 0.83, 7.41) -185: bond ( 74.777, -164.063, -84.429) ( 74.801, -164.041, -84.409) ( 0.03, 0.01, 0.02) -185: angle (-56.723, 75.522, 43.546) (-56.709, 75.538, 43.556) ( 0.02, 0.02, 0.02) -185: torsion ( 3.568, -6.797, -17.456) ( 3.568, -6.798, -17.454) ( 0.00, 0.01, 0.01) -185: oop ( -4.447, 1.389, -10.142) ( -2.501, 0.762, -5.688) (43.75, 45.13, 43.92) -185: vdw (-53.954, 23.142, 7.899) (-53.953, 23.143, 7.899) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 69.444, 172.988, -10.700) ( 69.471, 173.014, -10.791) ( 0.04, 0.02, 0.85) -185: bond (-21.543, 30.190, -0.859) (-21.529, 30.205, -0.859) ( 0.07, 0.05, 0.02) -185: angle ( 91.827, 137.422, 14.678) ( 91.830, 137.425, 14.679) ( 0.00, 0.00, 0.01) -185: torsion ( 2.672, 2.007, -24.878) ( 2.672, 2.007, -24.874) ( 0.00, 0.00, 0.01) -185: oop ( -0.069, -0.054, 0.642) ( -0.058, -0.045, 0.545) ( 0.07, 0.05, 6.20) -185: vdw ( -3.444, 3.422, -0.282) ( -3.444, 3.422, -0.282) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 54.309, 31.278, -7.125) ( 52.239, 30.102, -21.105) ( 3.81, 3.76, 196.20) -185: bond ( 77.926, 42.082, 172.758) ( 77.956, 42.113, 172.767) ( 0.04, 0.07, 0.01) -185: angle (-64.578, -12.164, -200.161) (-64.567, -12.152, -200.149) ( 0.02, 0.10, 0.01) -185: torsion ( 8.066, -4.164, -21.071) ( 8.067, -4.164, -21.071) ( 0.00, 0.00, 0.00) -185: oop ( 5.072, 2.613, 31.589) ( 2.959, 1.395, 17.586) (41.66, 46.64, 44.33) -185: vdw ( 27.823, 2.910, 9.761) ( 27.824, 2.911, 9.761) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( -2.798, 31.950, -24.954) ( -2.794, 31.961, -24.949) ( 0.17, 0.04, 0.02) -185: bond ( 0.865, 37.377, -18.440) ( 0.865, 37.389, -18.437) ( 0.02, 0.03, 0.01) -185: angle ( 28.069, -8.888, -16.708) ( 28.073, -8.888, -16.706) ( 0.01, 0.01, 0.01) -185: torsion ( 2.389, -0.908, -1.729) ( 2.389, -0.908, -1.730) ( 0.00, 0.01, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-34.121, 4.368, 11.923) (-34.120, 4.368, 11.924) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 ( -2.250, 12.393, 41.148) ( -2.246, 12.396, 41.161) ( 0.19, 0.02, 0.03) -185: bond ( 4.780, 4.268, 30.232) ( 4.780, 4.268, 30.245) ( 0.00, 0.00, 0.04) -185: angle ( 16.232, -17.244, -0.133) ( 16.236, -17.241, -0.133) ( 0.02, 0.02, 0.00) -185: torsion ( -5.400, 9.053, -0.424) ( -5.400, 9.053, -0.424) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.862, 16.316, 11.473) (-17.862, 16.317, 11.473) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 4.355, -18.419, -24.741) ( 5.319, -16.378, -20.159) (22.12, 11.08, 18.52) -185: bond (-102.642, 129.702, -111.077) (-102.623, 129.728, -111.057) ( 0.02, 0.02, 0.02) -185: angle ( 75.638, -71.325, 99.210) ( 75.652, -71.312, 99.221) ( 0.02, 0.02, 0.01) -185: torsion ( 8.695, -4.828, -10.298) ( 8.695, -4.827, -10.297) ( 0.01, 0.01, 0.01) -185: oop ( -2.278, -4.478, -10.233) ( -1.350, -2.478, -5.685) (40.72, 44.66, 44.45) -185: vdw ( 24.943, -67.490, 7.658) ( 24.944, -67.489, 7.658) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 63.010, 99.225, 20.093) ( 63.056, 99.274, 19.959) ( 0.07, 0.05, 0.66) -185: bond ( 79.413, 99.565, 30.684) ( 79.432, 99.585, 30.703) ( 0.02, 0.02, 0.06) -185: angle ( -9.952, 30.935, -40.453) ( -9.940, 30.948, -40.444) ( 0.12, 0.04, 0.02) -185: torsion ( -3.372, -4.783, 32.081) ( -3.372, -4.782, 32.085) ( 0.02, 0.02, 0.01) -185: oop ( -0.063, -0.069, 0.766) ( -0.049, -0.054, 0.602) ( 0.08, 0.10, 12.59) -185: vdw ( -3.016, -26.423, -2.986) ( -3.016, -26.422, -2.986) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 ( 37.547, -27.696, 4.109) ( 37.556, -27.688, 4.113) ( 0.03, 0.03, 0.09) -185: bond ( 28.298, -24.654, -12.032) ( 28.305, -24.649, -12.031) ( 0.02, 0.02, 0.01) -185: angle ( 22.190, 33.253, -15.922) ( 22.192, 33.255, -15.920) ( 0.01, 0.01, 0.02) -185: torsion ( -2.195, -14.384, 24.305) ( -2.195, -14.384, 24.306) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.747, -21.911, 7.758) (-10.746, -21.910, 7.758) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-11.344, 26.770, 42.444) (-11.341, 26.774, 42.458) ( 0.03, 0.02, 0.03) -185: bond ( 2.456, 2.184, 29.140) ( 2.456, 2.184, 29.154) ( 0.00, 0.00, 0.05) -185: angle ( -9.382, 12.875, -0.175) ( -9.380, 12.879, -0.175) ( 0.03, 0.03, 0.00) -185: torsion (-13.673, 31.478, -1.206) (-13.673, 31.478, -1.206) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.254, -19.767, 14.685) ( 9.255, -19.767, 14.685) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-22.304, 3.401, -47.032) (-22.301, 3.406, -47.020) ( 0.02, 0.14, 0.03) -185: bond ( 2.349, -14.286, -31.725) ( 2.349, -14.284, -31.714) ( 0.00, 0.02, 0.04) -185: angle ( 2.309, 3.874, -1.575) ( 2.312, 3.876, -1.575) ( 0.13, 0.05, 0.03) -185: torsion (-21.642, 16.962, -9.243) (-21.642, 16.962, -9.243) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.320, -3.149, -4.488) ( -5.320, -3.149, -4.488) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 4.077, -33.813, 26.813) ( 4.081, -33.804, 26.821) ( 0.09, 0.03, 0.03) -185: bond ( -6.848, -27.243, 24.405) ( -6.848, -27.236, 24.411) ( 0.00, 0.03, 0.02) -185: angle (-10.498, 9.945, 8.151) (-10.495, 9.946, 8.153) ( 0.03, 0.01, 0.02) -185: torsion ( 24.181, -10.781, -5.244) ( 24.181, -10.780, -5.244) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.757, -5.734, -0.499) ( -2.757, -5.734, -0.499) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( 11.733, 55.009, 10.634) ( 11.749, 55.015, 10.625) ( 0.13, 0.01, 0.09) -185: bond ( -1.222, 0.315, -0.136) ( -1.208, 0.316, -0.136) ( 1.13, 0.03, 0.00) -185: angle ( 14.081, 55.806, 4.778) ( 14.081, 55.810, 4.778) ( 0.00, 0.01, 0.00) -185: torsion ( -0.765, -0.332, 6.032) ( -0.765, -0.332, 6.036) ( 0.01, 0.00, 0.07) -185: oop ( -0.007, -0.003, 0.058) ( -0.006, -0.002, 0.045) ( 0.00, 0.00, 0.08) -185: vdw ( -0.355, -0.778, -0.098) ( -0.354, -0.778, -0.098) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 ( 10.482, -3.158, 6.402) ( 10.492, -3.140, 6.353) ( 0.10, 0.57, 0.76) -185: bond ( 0.414, -4.930, -0.217) ( 0.414, -4.915, -0.217) ( 0.01, 0.30, 0.00) -185: angle ( 12.011, 0.962, 1.115) ( 12.015, 0.962, 1.115) ( 0.03, 0.00, 0.01) -185: torsion ( -0.601, -0.285, 5.301) ( -0.601, -0.285, 5.307) ( 0.00, 0.00, 0.10) -185: oop ( -0.029, -0.013, 0.242) ( -0.022, -0.010, 0.188) ( 0.02, 0.00, 1.30) -185: vdw ( -1.313, 1.108, -0.039) ( -1.312, 1.108, -0.039) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 ( 30.780, 158.107, 64.874) ( 30.139, 157.939, 69.869) ( 2.08, 0.11, 7.70) -185: bond (-95.903, 15.782, -199.133) (-95.875, 15.805, -199.113) ( 0.03, 0.14, 0.01) -185: angle (118.197, 123.500, 291.853) (118.211, 123.516, 291.869) ( 0.01, 0.01, 0.01) -185: torsion ( -3.589, -2.850, -0.620) ( -3.588, -2.848, -0.620) ( 0.01, 0.08, 0.03) -185: oop ( 1.121, 0.814, -10.905) ( 0.437, 0.604, -5.947) (61.03, 17.03, 45.47) -185: vdw ( 10.954, 20.861, -16.321) ( 10.955, 20.862, -16.320) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-37.631, -20.339, -59.768) (-37.591, -20.305, -59.727) ( 0.11, 0.17, 0.07) -185: bond (-19.638, 14.035, -5.470) (-19.621, 14.046, -5.441) ( 0.09, 0.08, 0.52) -185: angle ( 2.156, -75.195, -60.635) ( 2.166, -75.187, -60.622) ( 0.48, 0.01, 0.02) -185: torsion (-13.317, -12.946, -5.513) (-13.310, -12.934, -5.513) ( 0.06, 0.09, 0.00) -185: oop ( -0.048, -0.052, 0.010) ( -0.045, -0.050, 0.008) ( 0.02, 0.01, 0.00) -185: vdw ( -6.784, 53.819, 11.841) ( -6.782, 53.820, 11.841) ( 0.02, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-154.713, -430.872, -83.506) (-155.090, -430.681, -83.227) ( 0.24, 0.04, 0.33) -185: bond (-41.612, -139.052, 9.393) (-41.596, -139.020, 9.422) ( 0.04, 0.02, 0.31) -185: angle (-177.794, -307.617, -108.703) (-177.788, -307.598, -108.689) ( 0.00, 0.01, 0.01) -185: torsion ( 9.314, 0.875, 4.567) ( 9.313, 0.875, 4.567) ( 0.01, 0.00, 0.00) -185: oop ( 2.243, -0.776, -1.306) ( 1.843, -0.636, -1.070) (17.81, 10.85, 18.03) -185: vdw ( 53.137, 15.698, 12.543) ( 53.138, 15.699, 12.543) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 ( 23.892, -31.275, 44.425) ( 23.897, -31.271, 44.438) ( 0.02, 0.01, 0.03) -185: bond ( 3.796, 4.971, 35.728) ( 3.796, 4.971, 35.742) ( 0.00, 0.00, 0.04) -185: angle ( 25.011, -40.894, 3.030) ( 25.015, -40.891, 3.030) ( 0.02, 0.01, 0.00) -185: torsion ( -1.992, -20.942, 3.124) ( -1.993, -20.942, 3.124) ( 0.03, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.923, 25.590, 2.541) ( -2.922, 25.591, 2.542) ( 0.04, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-51.578, 14.808, -28.254) (-51.561, 14.816, -28.214) ( 0.03, 0.05, 0.14) -185: bond ( 21.566, -14.742, 79.018) ( 21.583, -14.732, 79.046) ( 0.08, 0.07, 0.04) -185: angle (-29.990, 22.642, -44.609) (-29.981, 22.647, -44.598) ( 0.03, 0.02, 0.03) -185: torsion ( -7.402, -9.999, 0.215) ( -7.394, -9.985, 0.215) ( 0.10, 0.14, 0.00) -185: oop ( 0.114, 0.145, -0.000) ( 0.097, 0.123, -0.000) ( 0.20, 0.31, 0.00) -185: vdw (-35.866, 16.762, -62.877) (-35.865, 16.763, -62.877) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( -9.338, -0.423, -19.364) ( -9.298, -0.387, -19.323) ( 0.42, 1.55, 0.21) -185: bond (-22.601, 16.510, 33.915) (-22.583, 16.521, 33.940) ( 0.08, 0.07, 0.07) -185: angle ( 9.256, -6.399, 21.189) ( 9.262, -6.395, 21.204) ( 0.07, 0.06, 0.07) -185: torsion ( -3.635, -4.954, 0.185) ( -3.627, -4.941, 0.185) ( 0.21, 0.28, 0.00) -185: oop ( -0.037, -0.049, -0.001) ( -0.030, -0.040, -0.000) ( 0.02, 0.04, 0.00) -185: vdw ( 7.680, -5.532, -74.653) ( 7.679, -5.532, -74.651) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 14.625, -7.992, -3.371) ( 14.695, -7.915, -3.331) ( 0.48, 0.96, 1.18) -185: bond (-19.694, 14.338, 19.140) (-19.678, 14.348, 19.169) ( 0.08, 0.07, 0.15) -185: angle (-13.808, 10.641, 1.140) (-13.800, 10.646, 1.151) ( 0.06, 0.05, 0.92) -185: torsion ( 2.277, 2.841, 0.060) ( 2.285, 2.855, 0.060) ( 0.34, 0.48, 0.00) -185: oop ( -0.215, -0.283, -0.004) ( -0.179, -0.235, -0.003) ( 0.77, 1.35, 0.00) -185: vdw ( 46.065, -35.530, -23.708) ( 46.065, -35.529, -23.707) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 11.032, -8.892, 3.661) ( 11.029, -8.910, 3.700) ( 0.03, 0.21, 1.08) -185: bond (-43.220, 33.860, -7.922) (-43.203, 33.871, -7.894) ( 0.04, 0.03, 0.35) -185: angle ( 5.370, -2.751, -38.560) ( 5.378, -2.746, -38.548) ( 0.15, 0.17, 0.03) -185: torsion ( -1.231, -1.470, 0.029) ( -1.223, -1.457, 0.029) ( 0.66, 0.90, 0.00) -185: oop ( 0.244, 0.314, 0.008) ( 0.207, 0.266, 0.007) ( 0.90, 1.49, 0.00) -185: vdw ( 49.870, -38.844, 50.106) ( 49.870, -38.843, 50.106) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 35.040, -11.112, -7.538) ( 35.159, -10.971, -7.494) ( 0.34, 1.27, 0.58) -185: bond ( -3.115, 5.491, -146.885) ( -3.097, 5.502, -146.863) ( 0.59, 0.21, 0.01) -185: angle ( 28.451, -22.074, 68.116) ( 28.456, -22.071, 68.132) ( 0.02, 0.01, 0.02) -185: torsion ( 6.340, 7.205, -0.976) ( 6.347, 7.216, -0.976) ( 0.10, 0.15, 0.00) -185: oop ( -0.524, -0.680, -0.024) ( -0.436, -0.565, -0.020) ( 4.64, 7.85, 0.01) -185: vdw ( 3.888, -1.054, 72.231) ( 3.888, -1.054, 72.233) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( 26.429, 5.628, 15.362) ( 26.436, 5.634, 15.371) ( 0.03, 0.10, 0.06) -185: bond ( 14.560, -10.532, 14.887) ( 14.566, -10.528, 14.894) ( 0.04, 0.03, 0.04) -185: angle ( -8.953, 6.848, 13.594) ( -8.952, 6.849, 13.596) ( 0.01, 0.01, 0.02) -185: torsion ( 15.921, 21.527, -0.353) ( 15.923, 21.530, -0.353) ( 0.01, 0.02, 0.00) -185: oop ( 0.008, 0.010, -0.000) ( 0.006, 0.009, -0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.893, -12.226, -12.766) ( 4.893, -12.226, -12.766) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 ( -5.528, 11.974, -8.448) ( -5.523, 11.977, -8.440) ( 0.09, 0.02, 0.10) -185: bond (-11.891, 9.551, -11.628) (-11.885, 9.555, -11.622) ( 0.05, 0.04, 0.05) -185: angle ( -4.069, 3.054, 6.669) ( -4.068, 3.055, 6.672) ( 0.02, 0.02, 0.04) -185: torsion ( 3.575, 4.553, 0.087) ( 3.577, 4.556, 0.087) ( 0.05, 0.07, 0.00) -185: oop ( 0.025, 0.032, 0.001) ( 0.021, 0.026, 0.001) ( 0.01, 0.02, 0.00) -185: vdw ( 6.832, -5.216, -3.577) ( 6.832, -5.216, -3.577) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( -4.119, 18.843, 76.496) ( -4.146, 18.806, 76.506) ( 0.66, 0.19, 0.01) -185: bond ( -3.906, 1.114, 49.703) ( -3.906, 1.113, 49.715) ( 0.00, 0.01, 0.02) -185: angle (-35.531, 27.684, -3.411) (-35.530, 27.685, -3.411) ( 0.00, 0.00, 0.00) -185: torsion ( 10.449, 13.670, 0.515) ( 10.449, 13.671, 0.515) ( 0.01, 0.01, 0.00) -185: oop ( 0.184, 0.238, 0.009) ( 0.154, 0.199, 0.008) ( 0.55, 0.93, 0.00) -185: vdw ( 24.685, -23.863, 29.680) ( 24.686, -23.862, 29.681) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 ( -5.820, -7.368, 15.017) ( -5.823, -7.374, 15.032) ( 0.06, 0.08, 0.10) -185: bond ( -1.988, 1.341, 17.656) ( -1.988, 1.342, 17.671) ( 0.01, 0.01, 0.08) -185: angle ( 1.111, -0.844, 0.189) ( 1.113, -0.843, 0.189) ( 0.23, 0.12, 0.00) -185: torsion ( -5.653, -7.515, -0.065) ( -5.651, -7.512, -0.065) ( 0.03, 0.04, 0.00) -185: oop ( 0.049, 0.065, 0.001) ( 0.041, 0.054, 0.000) ( 0.04, 0.07, 0.00) -185: vdw ( 0.661, -0.415, -2.763) ( 0.661, -0.415, -2.763) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-12.539, 6.067, 5.303) (-12.546, 6.052, 5.309) ( 0.06, 0.25, 0.10) -185: bond (-12.860, 9.733, 6.528) (-12.852, 9.738, 6.530) ( 0.06, 0.05, 0.03) -185: angle ( 0.009, -0.020, 0.044) ( 0.009, -0.020, 0.047) ( 0.00, 0.00, 0.02) -185: torsion ( -1.782, -2.314, -0.057) ( -1.780, -2.311, -0.057) ( 0.10, 0.14, 0.00) -185: oop ( 0.107, 0.140, 0.002) ( 0.089, 0.116, 0.001) ( 0.19, 0.33, 0.00) -185: vdw ( 1.988, -1.472, -1.213) ( 1.988, -1.472, -1.212) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (-21.475, -19.086, 14.442) (-21.268, -19.132, 14.340) ( 0.96, 0.24, 0.70) -185: bond (-28.227, -40.479, -24.358) (-28.218, -40.461, -24.351) ( 0.03, 0.05, 0.03) -185: angle ( -7.269, 20.713, -26.004) ( -7.269, 20.716, -25.999) ( 0.00, 0.02, 0.02) -185: torsion (-17.297, 5.979, 10.109) (-17.297, 5.979, 10.109) ( 0.00, 0.00, 0.00) -185: oop ( -0.893, 0.309, 0.519) ( -0.695, 0.241, 0.405) (17.64, 2.11, 5.95) -185: vdw ( 32.211, -5.608, 54.175) ( 32.211, -5.608, 54.176) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (191.674, 529.624, 17.656) (191.798, 529.618, 17.621) ( 0.07, 0.00, 0.20) -185: bond ( 58.236, 235.285, -11.641) ( 58.243, 235.306, -11.617) ( 0.01, 0.01, 0.20) -185: angle (117.848, 263.254, 51.661) (117.853, 263.265, 51.664) ( 0.00, 0.00, 0.01) -185: torsion ( 7.170, -2.214, -3.132) ( 7.171, -2.214, -3.132) ( 0.02, 0.01, 0.02) -185: oop ( -0.723, 0.249, 0.417) ( -0.612, 0.211, 0.354) ( 8.03, 0.96, 2.67) -185: vdw ( 9.142, 33.049, -19.649) ( 9.142, 33.050, -19.648) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 (-95.864, -304.195, -16.249) (-95.834, -304.157, -16.216) ( 0.03, 0.01, 0.20) -185: bond ( -7.830, -283.974, 125.651) ( -7.811, -283.947, 125.671) ( 0.25, 0.01, 0.02) -185: angle (-63.048, -27.767, -86.024) (-63.038, -27.756, -86.013) ( 0.02, 0.04, 0.01) -185: torsion ( 2.136, -2.699, -6.132) ( 2.137, -2.699, -6.131) ( 0.06, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-27.123, 10.246, -49.744) (-27.122, 10.246, -49.743) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 (-19.068, 11.021, -38.923) (-19.063, 11.024, -38.912) ( 0.03, 0.03, 0.03) -185: bond (-21.019, -1.122, -37.942) (-21.016, -1.122, -37.932) ( 0.01, 0.02, 0.03) -185: angle ( 3.075, 12.287, -2.069) ( 3.076, 12.290, -2.068) ( 0.05, 0.03, 0.03) -185: torsion ( -1.170, 0.310, 0.639) ( -1.170, 0.310, 0.639) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.047, -0.454, 0.449) ( 0.047, -0.454, 0.449) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-16.760, 36.523, 29.211) (-16.755, 36.531, 29.218) ( 0.03, 0.02, 0.02) -185: bond (-19.545, 27.111, 25.058) (-19.543, 27.117, 25.063) ( 0.01, 0.02, 0.02) -185: angle ( 8.183, -3.579, 10.250) ( 8.185, -3.577, 10.252) ( 0.02, 0.06, 0.02) -185: torsion ( 3.176, 0.660, 1.763) ( 3.177, 0.660, 1.763) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.575, 12.331, -7.860) ( -8.574, 12.332, -7.860) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 ( 47.268, 16.793, -9.312) ( 47.281, 16.797, -9.309) ( 0.03, 0.03, 0.03) -185: bond ( 40.819, 12.299, -7.273) ( 40.832, 12.300, -7.273) ( 0.03, 0.01, 0.00) -185: angle ( 4.589, -6.863, 14.160) ( 4.589, -6.860, 14.162) ( 0.01, 0.04, 0.01) -185: torsion ( 0.016, 0.138, 0.323) ( 0.016, 0.138, 0.323) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.844, 11.218, -16.522) ( 1.844, 11.218, -16.521) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 26 # gradients -185: ok 27 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) -185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) -185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) -185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) -185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) -185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) -185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) -185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) -185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) -185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) -185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) -185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) -185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) -185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) -185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) -185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) -185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) -185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) -185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) -185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) -185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) -185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) -185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) -185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) -185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) -185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) -185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) -185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) -185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) -185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) -185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) -185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) -185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) -185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) -185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) -185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) -185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) -185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) -185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) -185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) -185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) -185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) -185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) -185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) -185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) -185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) -185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) -185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) -185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) -185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) -185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) -185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) -185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) -185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) -185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) -185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) -185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) -185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) -185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) -185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) -185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) -185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) -185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) -185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) -185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) -185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) -185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) -185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) -185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) -185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) -185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) -185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) -185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) -185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) -185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) -185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) -185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) -185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) -185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) -185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) -185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) -185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) -185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) -185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) -185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) -185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) -185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) -185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) -185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) -185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) -185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) -185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) -185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) -185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) -185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) -185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) -185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) -185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) -185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) -185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) -185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) -185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) -185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) -185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) -185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) -185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) -185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) -185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) -185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) -185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) -185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) -185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) -185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) -185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) -185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) -185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) -185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) -185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) -185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) -185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) -185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) -185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) -185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) -185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) -185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) -185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) -185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) -185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) -185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) -185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) -185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) -185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) -185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) -185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) -185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) -185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) -185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) -185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) -185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) -185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) -185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) -185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) -185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) -185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) -185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) -185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) -185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) -185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) -185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) -185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) -185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) -185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) -185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) -185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) -185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) -185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) -185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) -185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) -185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) -185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) -185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) -185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) -185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) -185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) -185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) -185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) -185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) -185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) -185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) -185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 28 # gradients -185: ok 29 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-163.075, -474.890, -57.206) (-163.047, -474.859, -57.180) ( 0.02, 0.01, 0.04) -185: bond ( 10.155, 19.969, 0.323) ( 10.175, 19.991, 0.338) ( 0.19, 0.11, 0.49) -185: angle (-166.513, -477.310, -56.180) (-166.506, -477.302, -56.172) ( 0.00, 0.00, 0.01) -185: torsion ( 7.010, -4.799, 10.158) ( 7.011, -4.798, 10.160) ( 0.02, 0.02, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-13.727, -12.750, -11.507) (-13.727, -12.750, -11.507) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-185.923, 62.793, 314.602) (-185.888, 62.822, 314.635) ( 0.02, 0.05, 0.01) -185: bond ( 28.291, -13.551, 9.130) ( 28.313, -13.535, 9.151) ( 0.08, 0.11, 0.23) -185: angle (-187.741, 52.878, 312.514) (-187.730, 52.889, 312.523) ( 0.01, 0.02, 0.00) -185: torsion (-17.771, 15.168, -1.323) (-17.770, 15.170, -1.320) ( 0.01, 0.02, 0.21) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.702, 8.298, -5.719) ( -8.702, 8.298, -5.719) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (145.042, 279.559, -217.864) (145.366, 274.911, -220.980) ( 0.22, 1.66, 1.43) -185: bond (-10.523, -16.759, 19.236) (-10.498, -16.741, 19.252) ( 0.24, 0.11, 0.08) -185: angle (141.977, 95.083, -322.895) (141.986, 95.092, -322.885) ( 0.01, 0.01, 0.00) -185: torsion ( 12.311, 190.496, 93.133) ( 12.311, 190.498, 93.135) ( 0.00, 0.00, 0.00) -185: oop ( -1.275, 9.366, 7.168) ( -0.986, 4.689, 4.023) (22.68, 49.94, 43.87) -185: vdw ( 2.553, 1.373, -14.505) ( 2.553, 1.373, -14.505) ( 0.01, 0.02, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-11.121, 280.261, 332.746) (-11.095, 280.289, 332.776) ( 0.24, 0.01, 0.01) -185: bond ( 3.052, -16.442, -9.180) ( 3.067, -16.423, -9.158) ( 0.51, 0.11, 0.24) -185: angle (-10.957, 275.042, 333.586) (-10.947, 275.050, 333.593) ( 0.08, 0.00, 0.00) -185: torsion ( 2.849, 6.311, -2.954) ( 2.851, 6.313, -2.954) ( 0.06, 0.03, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.066, 15.350, 11.294) ( -6.066, 15.350, 11.295) ( 0.01, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (-407.180, -1026.420, -543.624) (-403.176, -1014.002, -526.936) ( 0.98, 1.21, 3.07) -185: bond ( 44.303, -89.317, -58.711) ( 44.329, -89.299, -58.699) ( 0.06, 0.02, 0.02) -185: angle (-180.234, -528.382, 114.838) (-180.225, -528.371, 114.849) ( 0.01, 0.00, 0.01) -185: torsion (-216.277, -471.062, -553.300) (-216.275, -471.062, -553.302) ( 0.00, 0.00, 0.00) -185: oop ( -9.806, -26.602, -41.203) ( -5.841, -14.216, -24.535) (40.44, 46.56, 40.45) -185: vdw (-45.164, 88.944, -5.248) (-45.164, 88.946, -5.248) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 (561.543, 698.044, 129.649) (556.715, 692.073, 124.218) ( 0.86, 0.86, 4.19) -185: bond (-28.103, -57.233, 82.338) (-28.077, -57.213, 82.346) ( 0.09, 0.04, 0.01) -185: angle (281.089, 416.870, -172.124) (281.096, 416.881, -172.117) ( 0.00, 0.00, 0.00) -185: torsion (240.406, 261.628, 254.450) (240.408, 261.630, 254.450) ( 0.00, 0.00, 0.00) -185: oop ( 14.615, 15.383, 18.011) ( 9.750, 9.378, 12.564) (33.29, 39.04, 30.25) -185: vdw ( 53.537, 61.395, -53.026) ( 53.537, 61.396, -53.025) ( 0.00, 0.00, 0.00) +185: angle ( 12.767, 6.308, 1.110) ( 12.770, 6.308, 1.110) ( 0.03, 0.01, 0.00) +185: torsion ( -1.134, 5.864, -17.312) ( -1.134, 5.864, -17.307) ( 0.00, 0.01, 0.03) +185: oop ( -0.098, 0.449, -1.342) ( -0.082, 0.374, -1.117) ( 0.16, 3.39, 16.73) +185: vdw ( -4.012, -7.485, -1.562) ( -4.012, -7.485, -1.562) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-662.354, -111.205, 141.994) (-657.360, -112.857, 138.909) ( 0.75, 1.49, 2.17) -185: bond (-168.069, -26.034, 8.805) (-168.042, -26.012, 8.811) ( 0.02, 0.09, 0.07) -185: angle (-336.147, -93.011, 9.328) (-336.136, -93.002, 9.334) ( 0.00, 0.01, 0.07) -185: torsion (-252.846, -13.122, 139.543) (-252.846, -13.121, 139.537) ( 0.00, 0.01, 0.00) -185: oop (-15.508, 5.435, 12.366) (-10.554, 3.749, 9.275) (31.95, 31.02, 25.00) -185: vdw (110.216, 15.528, -28.048) (110.219, 15.529, -28.048) ( 0.00, 0.00, 0.00) +185: 39 ( 7.581, 16.776, -20.433) ( 7.594, 16.772, -20.382) ( 0.16, 0.02, 0.25) +185: bond ( 8.737, 13.297, 3.406) ( 8.741, 13.307, 3.407) ( 0.05, 0.08, 0.02) +185: angle ( 2.916, -1.685, -0.910) ( 2.919, -1.685, -0.910) ( 0.10, 0.06, 0.02) +185: torsion ( -2.476, 7.286, -22.114) ( -2.476, 7.286, -22.110) ( 0.00, 0.01, 0.02) +185: oop ( -0.031, 0.090, -0.274) ( -0.026, 0.076, -0.229) ( 0.02, 0.13, 1.23) +185: vdw ( -1.565, -2.212, -0.540) ( -1.565, -2.212, -0.540) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (250.136, -518.519, 549.490) (247.415, -515.289, 546.478) ( 1.09, 0.62, 0.55) -185: bond ( 1.458, 71.116, 68.487) ( 1.475, 71.143, 68.499) ( 1.21, 0.04, 0.02) -185: angle (154.409, -485.366, 569.972) (154.424, -485.348, 569.983) ( 0.01, 0.00, 0.00) -185: torsion ( 34.783, -7.281, -106.662) ( 34.783, -7.282, -106.665) ( 0.00, 0.01, 0.00) -185: oop ( 10.990, -10.864, 8.861) ( 8.236, -7.681, 5.829) (25.06, 29.30, 34.22) -185: vdw ( 48.496, -86.123, 8.832) ( 48.497, -86.121, 8.832) ( 0.00, 0.00, 0.00) +185: 40 ( 32.749, 16.958, -149.806) ( 32.672, 16.278, -149.079) ( 0.23, 4.01, 0.49) +185: bond ( 33.459, -55.246, -49.387) ( 33.463, -55.235, -49.378) ( 0.01, 0.02, 0.02) +185: angle (-26.229, -1.697, -15.875) (-26.224, -1.697, -15.874) ( 0.02, 0.03, 0.01) +185: torsion ( 34.711, 62.839, -46.773) ( 34.711, 62.841, -46.772) ( 0.00, 0.00, 0.00) +185: oop ( 0.596, 4.195, -4.289) ( 0.509, 3.503, -3.573) ( 5.14, 16.51, 16.70) +185: vdw ( -9.787, 6.866, -33.483) ( -9.786, 6.867, -33.482) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (439.497, 441.908, -1179.811) (434.517, 434.975, -1176.814) ( 1.13, 1.57, 0.25) -185: bond ( 61.002, 37.800, -126.985) ( 61.019, 37.811, -126.957) ( 0.03, 0.03, 0.02) -185: angle (488.272, 508.141, -851.857) (488.299, 508.158, -851.826) ( 0.01, 0.00, 0.00) -185: torsion (-69.212, -104.841, -271.849) (-69.215, -104.847, -271.852) ( 0.00, 0.01, 0.00) -185: oop ( 11.805, 20.515, -8.930) ( 6.784, 13.558, -5.990) (42.54, 33.91, 32.92) -185: vdw (-52.371, -19.707, 79.811) (-52.370, -19.705, 79.812) ( 0.00, 0.01, 0.00) +185: 41 (-65.197, -69.425, -57.284) (-65.175, -69.429, -57.385) ( 0.03, 0.01, 0.18) +185: bond ( 10.154, -5.855, 1.667) ( 10.165, -5.852, 1.667) ( 0.11, 0.06, 0.01) +185: angle (-38.237, -64.749, 5.881) (-38.236, -64.745, 5.881) ( 0.00, 0.01, 0.00) +185: torsion ( 7.173, -12.413, -87.325) ( 7.173, -12.413, -87.319) ( 0.00, 0.00, 0.01) +185: oop ( -0.035, 0.067, 0.450) ( -0.027, 0.051, 0.343) ( 0.03, 0.10, 4.83) +185: vdw (-44.252, 13.526, 22.043) (-44.251, 13.530, 22.043) ( 0.00, 0.03, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-310.545, -438.789, 1524.655) (-310.723, -442.223, 1511.710) ( 0.06, 0.78, 0.85) -185: bond ( 70.628, 28.998, 6.944) ( 70.646, 29.024, 6.955) ( 0.03, 0.09, 0.16) -185: angle (-393.833, -564.110, 1041.613) (-393.811, -564.068, 1041.665) ( 0.01, 0.01, 0.01) -185: torsion (107.997, 97.872, 391.223) (107.999, 97.871, 391.223) ( 0.00, 0.00, 0.00) -185: oop ( 1.581, 10.950, 33.987) ( 1.357, 7.451, 20.979) (14.16, 31.96, 38.27) -185: vdw (-96.918, -12.500, 50.888) (-96.915, -12.500, 50.888) ( 0.00, 0.00, 0.00) +185: 42 ( 12.007, 0.809, -50.538) ( 12.023, 0.815, -50.506) ( 0.13, 0.46, 0.06) +185: bond ( 0.960, -0.653, -0.220) ( 0.970, -0.649, -0.219) ( 0.96, 0.29, 0.01) +185: angle ( 19.290, 28.705, 0.377) ( 19.291, 28.708, 0.377) ( 0.01, 0.01, 0.00) +185: torsion (-10.675, 8.352, -71.968) (-10.675, 8.352, -71.964) ( 0.00, 0.00, 0.01) +185: oop ( -0.024, 0.019, -0.163) ( -0.020, 0.016, -0.137) ( 0.01, 0.01, 0.43) +185: vdw ( 2.457, -35.613, 21.436) ( 2.457, -35.612, 21.436) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (425.491, 106.564, -171.779) (386.458, 106.281, -139.633) ( 9.17, 0.27, 18.71) -185: bond ( -9.197, 36.479, 4.844) ( -9.178, 36.501, 4.864) ( 0.21, 0.06, 0.39) -185: angle (256.003, 82.383, -340.147) (256.014, 82.397, -340.136) ( 0.00, 0.02, 0.00) -185: torsion (109.631, 15.471, 237.942) (109.634, 15.472, 237.944) ( 0.00, 0.01, 0.00) -185: oop ( 63.741, -19.452, -68.052) ( 24.674, -19.772, -35.939) (61.29, 1.65, 47.19) -185: vdw ( 5.314, -8.316, -6.366) ( 5.314, -8.316, -6.366) ( 0.00, 0.00, 0.00) +185: 43 ( 12.317, 5.787, 17.733) ( 12.331, 5.792, 17.749) ( 0.12, 0.08, 0.09) +185: bond ( 14.478, 6.220, -0.840) ( 14.490, 6.223, -0.840) ( 0.09, 0.04, 0.01) +185: angle ( -1.288, 3.054, 0.437) ( -1.288, 3.058, 0.437) ( 0.05, 0.11, 0.00) +185: torsion ( 1.897, -1.940, 18.353) ( 1.897, -1.940, 18.358) ( 0.00, 0.00, 0.03) +185: oop ( -0.007, 0.007, -0.068) ( -0.006, 0.006, -0.057) ( 0.00, 0.00, 0.08) +185: vdw ( -2.763, -1.555, -0.150) ( -2.763, -1.555, -0.150) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (149.932, -39.572, -344.415) (149.960, -39.544, -344.384) ( 0.02, 0.07, 0.01) -185: bond ( -4.442, 1.405, 6.036) ( -4.425, 1.422, 6.058) ( 0.40, 1.19, 0.36) -185: angle (150.728, -38.064, -341.656) (150.736, -38.055, -341.647) ( 0.01, 0.02, 0.00) -185: torsion ( 2.661, 10.075, -1.921) ( 2.662, 10.077, -1.921) ( 0.05, 0.02, 0.03) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.986, -12.988, -6.874) ( 0.986, -12.988, -6.874) ( 0.00, 0.00, 0.00) +185: 44 ( -4.598, 11.285, 10.406) ( -4.591, 11.297, 10.440) ( 0.16, 0.10, 0.33) +185: bond ( 1.748, 14.035, 1.261) ( 1.748, 14.050, 1.262) ( 0.02, 0.10, 0.01) +185: angle ( -6.788, 0.776, 0.761) ( -6.784, 0.776, 0.761) ( 0.06, 0.00, 0.00) +185: torsion ( 0.817, -0.896, 8.840) ( 0.817, -0.896, 8.845) ( 0.00, 0.01, 0.06) +185: oop ( -0.016, 0.017, -0.169) ( -0.014, 0.014, -0.140) ( 0.00, 0.01, 0.49) +185: vdw ( -0.359, -2.647, -0.287) ( -0.358, -2.647, -0.287) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 (-71.366, -3248.159, 6275.535) ( 18.746, -3255.267, 6213.962) (126.27, 0.22, 0.98) -185: bond (-24.751, -1.393, -11.881) (-24.732, -1.375, -11.844) ( 0.08, 1.31, 0.31) -185: angle ( 96.308, -3293.527, 6182.157) ( 96.347, -3293.377, 6182.697) ( 0.04, 0.00, 0.01) -185: torsion ( 35.429, -20.000, -40.923) ( 35.428, -19.999, -40.925) ( 0.00, 0.00, 0.01) -185: oop (-188.460, 78.650, 129.944) (-98.405, 71.374, 67.796) (47.78, 9.25, 47.83) -185: vdw ( 10.107, -11.890, 16.238) ( 10.108, -11.890, 16.238) ( 0.00, 0.00, 0.00) +185: 45 (-18.905, 0.809, -12.324) (-18.899, 0.821, -12.374) ( 0.03, 1.03, 0.41) +185: bond (-14.221, 10.344, 2.191) (-14.211, 10.350, 2.191) ( 0.07, 0.05, 0.01) +185: angle ( -5.224, -7.145, -0.135) ( -5.222, -7.142, -0.135) ( 0.03, 0.04, 0.00) +185: torsion ( -1.335, 1.208, -14.366) ( -1.335, 1.208, -14.361) ( 0.00, 0.00, 0.04) +185: oop ( 0.031, -0.028, 0.331) ( 0.026, -0.023, 0.275) ( 0.02, 0.01, 1.85) +185: vdw ( 1.844, -3.571, -0.344) ( 1.844, -3.571, -0.344) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-2429.877, -941.912, -3598.395) (-2440.493, -931.780, -3592.480) ( 0.44, 1.08, 0.16) -185: bond ( 5.843, 7.534, -6.324) ( 5.851, 7.567, -6.314) ( 0.13, 0.44, 0.16) -185: angle (-2494.865, -915.953, -3613.099) (-2494.774, -915.935, -3612.911) ( 0.00, 0.00, 0.01) -185: torsion ( 12.549, 10.708, 27.711) ( 12.517, 10.708, 27.682) ( 0.25, 0.00, 0.10) -185: oop ( 38.865, -36.829, -21.148) ( 28.182, -26.749, -15.402) (27.49, 27.37, 27.17) -185: vdw ( 7.730, -7.371, 14.464) ( 7.730, -7.371, 14.465) ( 0.00, 0.00, 0.00) +185: 46 (-28.919, -53.589, -18.437) (-28.911, -53.576, -18.487) ( 0.02, 0.02, 0.27) +185: bond (-13.365, -4.730, 1.249) (-13.352, -4.729, 1.249) ( 0.10, 0.04, 0.01) +185: angle (-15.396, 44.841, 5.200) (-15.395, 44.844, 5.200) ( 0.00, 0.01, 0.00) +185: torsion ( -0.655, 0.154, -6.424) ( -0.655, 0.154, -6.419) ( 0.00, 0.00, 0.08) +185: oop ( 0.042, -0.025, 0.355) ( 0.036, -0.022, 0.301) ( 0.03, 0.01, 1.93) +185: vdw ( 0.455, -93.828, -18.818) ( 0.455, -93.825, -18.818) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 (2275.150, 4110.172, -2528.710) (2235.661, 4108.150, -2502.586) ( 1.74, 0.05, 1.03) -185: bond ( -0.918, -0.369, -1.437) ( -0.909, -0.368, -1.414) ( 0.86, 0.06, 1.58) -185: angle (2212.532, 4119.830, -2494.022) (2212.617, 4120.053, -2493.951) ( 0.00, 0.01, 0.00) -185: torsion (-23.370, 9.163, 12.638) (-23.369, 9.163, 12.639) ( 0.00, 0.00, 0.00) -185: oop ( 82.164, -23.441, -46.720) ( 42.580, -25.687, -20.690) (48.18, 9.58, 55.71) -185: vdw ( 4.741, 4.990, 0.830) ( 4.742, 4.990, 0.830) ( 0.00, 0.00, 0.00) +185: 47 (-26.566, 25.212, -28.839) (-26.560, 25.217, -28.827) ( 0.02, 0.02, 0.04) +185: bond (-11.055, -3.483, -22.909) (-11.053, -3.483, -22.898) ( 0.02, 0.00, 0.05) +185: angle ( -7.141, 8.375, 2.171) ( -7.139, 8.379, 2.171) ( 0.04, 0.04, 0.03) +185: torsion ( -7.520, 25.795, -0.294) ( -7.519, 25.796, -0.294) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.850, -5.475, -7.806) ( -0.850, -5.475, -7.806) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( 29.563, 159.802, -18.007) ( 29.576, 159.805, -18.005) ( 0.05, 0.00, 0.01) -185: bond ( 9.037, -1.524, -0.203) ( 9.050, -1.524, -0.203) ( 0.15, 0.03, 0.00) -185: angle ( 28.049, 169.417, -21.211) ( 28.049, 169.420, -21.210) ( 0.00, 0.00, 0.01) -185: torsion ( 0.210, 0.398, 6.373) ( 0.210, 0.398, 6.374) ( 0.00, 0.00, 0.01) +185: 48 (-24.351, -25.990, 1.795) (-24.340, -25.984, 1.798) ( 0.05, 0.02, 0.15) +185: bond (-45.915, -22.615, -5.946) (-45.904, -22.612, -5.946) ( 0.02, 0.01, 0.00) +185: angle ( 15.706, -30.909, -3.723) ( 15.707, -30.907, -3.721) ( 0.00, 0.01, 0.06) +185: torsion ( 6.875, -19.736, 21.983) ( 6.875, -19.736, 21.983) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -7.733, -8.489, -2.966) ( -7.733, -8.489, -2.966) ( 0.00, 0.00, 0.00) +185: vdw ( -1.017, 47.271, -10.519) ( -1.016, 47.272, -10.519) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (110.511, 89.033, -82.861) (110.514, 89.041, -82.852) ( 0.00, 0.01, 0.01) -185: bond ( 0.003, 1.672, 1.773) ( 0.003, 1.679, 1.780) ( 0.00, 0.39, 0.41) -185: angle (113.837, 88.441, -83.579) (113.839, 88.441, -83.577) ( 0.00, 0.00, 0.00) -185: torsion ( -2.557, 1.919, -1.806) ( -2.557, 1.919, -1.805) ( 0.01, 0.01, 0.01) +185: 49 ( 36.796, 11.520, 38.836) ( 36.800, 11.522, 38.849) ( 0.01, 0.02, 0.03) +185: bond ( 11.190, -1.507, 41.064) ( 11.191, -1.507, 41.077) ( 0.01, 0.01, 0.03) +185: angle ( 17.459, -15.585, -5.329) ( 17.462, -15.583, -5.329) ( 0.01, 0.01, 0.00) +185: torsion ( 12.306, 23.863, -2.477) ( 12.306, 23.864, -2.477) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.771, -2.999, 0.751) ( -0.771, -2.998, 0.751) ( 0.00, 0.00, 0.00) +185: vdw ( -4.159, 4.748, 5.578) ( -4.159, 4.748, 5.579) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (164.360, 93.375, 89.660) (164.363, 93.382, 89.669) ( 0.00, 0.01, 0.01) -185: bond ( 0.190, 3.711, -4.053) ( 0.190, 3.718, -4.045) ( 0.00, 0.17, 0.19) -185: angle (165.611, 99.178, 98.925) (165.613, 99.178, 98.927) ( 0.00, 0.00, 0.00) -185: torsion ( 3.499, -3.086, -2.672) ( 3.499, -3.086, -2.672) ( 0.01, 0.01, 0.01) +185: 50 (-29.076, 33.154, -18.847) (-29.072, 33.167, -18.843) ( 0.01, 0.04, 0.02) +185: bond ( -5.456, 33.426, -8.494) ( -5.455, 33.439, -8.494) ( 0.00, 0.04, 0.01) +185: angle ( 32.312, 2.037, -12.737) ( 32.315, 2.037, -12.735) ( 0.01, 0.01, 0.02) +185: torsion (-18.145, -7.077, -16.210) (-18.144, -7.077, -16.209) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.940, -6.429, -2.540) ( -4.939, -6.429, -2.540) ( 0.00, 0.00, 0.00) +185: vdw (-37.788, 4.768, 18.595) (-37.787, 4.768, 18.595) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 23.106, 96.329, 38.306) ( 23.112, 96.336, 38.316) ( 0.02, 0.01, 0.03) -185: bond ( 3.354, -4.340, 8.483) ( 3.355, -4.337, 8.493) ( 0.05, 0.06, 0.12) -185: angle ( 24.599, 88.887, 35.672) ( 24.602, 88.890, 35.672) ( 0.01, 0.00, 0.00) -185: torsion ( 9.356, -0.208, -3.802) ( 9.357, -0.207, -3.802) ( 0.01, 0.02, 0.01) +185: 51 (-10.073, 11.672, -43.302) (-10.064, 11.676, -43.294) ( 0.08, 0.04, 0.02) +185: bond ( 31.678, -13.145, -36.411) ( 31.683, -13.145, -36.404) ( 0.02, 0.01, 0.02) +185: angle ( -1.895, -34.657, 10.864) ( -1.893, -34.655, 10.865) ( 0.07, 0.01, 0.01) +185: torsion ( 7.134, -5.604, 8.233) ( 7.135, -5.604, 8.233) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-14.202, 11.990, -2.047) (-14.202, 11.990, -2.047) ( 0.00, 0.00, 0.00) +185: vdw (-46.990, 65.079, -25.988) (-46.989, 65.080, -25.988) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 (106.847, 7.352, -6.537) (106.852, 7.358, -6.526) ( 0.00, 0.08, 0.17) -185: bond ( 0.265, 10.534, 16.212) ( 0.265, 10.538, 16.222) ( 0.00, 0.04, 0.06) -185: angle (116.143, 9.693, -8.196) (116.147, 9.694, -8.196) ( 0.00, 0.01, 0.01) -185: torsion (-14.500, -13.124, 8.762) (-14.500, -13.123, 8.762) ( 0.00, 0.00, 0.00) +185: 52 (-13.218, 31.397, -25.916) (-13.213, 31.408, -25.912) ( 0.04, 0.04, 0.01) +185: bond (-13.699, 29.311, -10.293) (-13.697, 29.322, -10.292) ( 0.02, 0.04, 0.01) +185: angle (-26.614, -9.753, 7.628) (-26.611, -9.752, 7.630) ( 0.01, 0.01, 0.02) +185: torsion ( 0.561, -1.856, -6.034) ( 0.561, -1.856, -6.034) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.940, 0.249, -23.314) ( 4.940, 0.249, -23.314) ( 0.02, 0.00, 0.00) +185: vdw ( 26.533, 13.695, -17.217) ( 26.534, 13.695, -17.217) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-53.936, 9.882, -76.119) (-53.930, 9.894, -76.116) ( 0.01, 0.13, 0.00) -185: bond ( -3.527, -8.677, 1.493) ( -3.525, -8.666, 1.493) ( 0.06, 0.13, 0.03) -185: angle (-62.327, 13.662, -67.852) (-62.324, 13.663, -67.850) ( 0.00, 0.00, 0.00) -185: torsion ( 9.678, -4.462, -3.046) ( 9.678, -4.462, -3.046) ( 0.00, 0.00, 0.02) +185: 53 ( 4.736, 13.131, 39.313) ( 4.742, 13.134, 39.324) ( 0.12, 0.03, 0.03) +185: bond ( 21.570, 8.503, 35.884) ( 21.574, 8.504, 35.894) ( 0.02, 0.00, 0.03) +185: angle ( -3.708, -26.999, 8.623) ( -3.707, -26.997, 8.624) ( 0.04, 0.01, 0.01) +185: torsion ( -2.608, 2.873, 0.887) ( -2.608, 2.873, 0.887) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 2.240, 9.359, -6.714) ( 2.241, 9.359, -6.713) ( 0.02, 0.00, 0.00) +185: vdw (-10.518, 28.753, -6.080) (-10.518, 28.754, -6.080) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-78.890, -72.710, -158.807) (-78.878, -72.707, -158.804) ( 0.02, 0.00, 0.00) -185: bond ( 3.533, -1.023, -1.278) ( 3.545, -1.022, -1.276) ( 0.32, 0.09, 0.12) -185: angle (-82.209, -82.772, -162.066) (-82.208, -82.771, -162.064) ( 0.00, 0.00, 0.00) -185: torsion ( 0.249, 2.761, -1.520) ( 0.249, 2.761, -1.519) ( 0.00, 0.02, 0.01) +185: 54 ( 72.754, 0.873, -14.533) ( 72.760, 0.880, -14.521) ( 0.01, 0.58, 0.08) +185: bond ( 1.977, 20.116, -45.686) ( 1.977, 20.119, -45.674) ( 0.01, 0.01, 0.03) +185: angle ( 13.749, 30.884, 14.200) ( 13.753, 30.886, 14.200) ( 0.03, 0.01, 0.00) +185: torsion ( 2.619, 9.092, 4.119) ( 2.620, 9.093, 4.119) ( 0.01, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.463, 8.324, 6.056) ( -0.463, 8.325, 6.056) ( 0.00, 0.00, 0.00) +185: vdw ( 54.409, -59.219, 12.834) ( 54.410, -59.218, 12.834) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 54.476, -88.167, -69.420) ( 54.480, -88.162, -69.409) ( 0.01, 0.01, 0.02) -185: bond ( -3.009, 4.808, -9.022) ( -3.008, 4.811, -9.012) ( 0.04, 0.06, 0.11) -185: angle ( 60.074, -98.874, -72.827) ( 60.076, -98.872, -72.827) ( 0.00, 0.00, 0.00) -185: torsion ( -1.594, -0.810, 0.099) ( -1.594, -0.810, 0.099) ( 0.03, 0.01, 0.00) +185: 55 ( 43.347, 21.559, 39.370) ( 43.352, 21.568, 39.378) ( 0.01, 0.04, 0.02) +185: bond ( -2.040, 32.043, 31.725) ( -2.040, 32.050, 31.732) ( 0.01, 0.02, 0.02) +185: angle ( 35.192, 14.594, -12.480) ( 35.196, 14.595, -12.479) ( 0.01, 0.01, 0.01) +185: torsion ( -0.882, -8.652, 8.681) ( -0.882, -8.651, 8.681) ( 0.02, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.995, 6.710, 12.331) ( -0.995, 6.710, 12.331) ( 0.01, 0.00, 0.00) +185: vdw ( 11.077, -16.427, 11.443) ( 11.078, -16.426, 11.443) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 78.432, -9.054, -127.914) ( 78.437, -9.043, -127.911) ( 0.01, 0.13, 0.00) -185: bond ( 0.761, 1.681, 0.278) ( 0.763, 1.693, 0.278) ( 0.17, 0.67, 0.01) -185: angle ( 80.775, -14.566, -132.840) ( 80.777, -14.566, -132.837) ( 0.00, 0.00, 0.00) -185: torsion ( 0.481, -0.260, 0.258) ( 0.482, -0.259, 0.258) ( 0.02, 0.00, 0.00) +185: 56 ( 20.739, -16.581, 38.050) ( 20.744, -16.575, 38.062) ( 0.02, 0.04, 0.03) +185: bond ( -1.456, -14.668, 26.526) ( -1.456, -14.665, 26.536) ( 0.01, 0.02, 0.04) +185: angle ( -7.505, -1.343, -1.153) ( -7.502, -1.341, -1.153) ( 0.04, 0.13, 0.05) +185: torsion ( 12.012, -6.112, -2.718) ( 12.012, -6.111, -2.718) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.585, 4.090, 4.389) ( -3.585, 4.090, 4.389) ( 0.00, 0.00, 0.00) +185: vdw ( 17.689, 5.542, 15.396) ( 17.690, 5.543, 15.396) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 (-51.535, 44.398, 45.791) (-51.131, 44.805, 46.918) ( 0.78, 0.92, 2.46) -185: bond ( -5.493, -9.604, 5.333) ( -5.490, -9.595, 5.336) ( 0.06, 0.10, 0.05) -185: angle (-27.870, 8.136, -14.040) (-27.867, 8.137, -14.040) ( 0.01, 0.01, 0.00) -185: torsion (-20.060, 46.688, 63.308) (-20.060, 46.688, 63.309) ( 0.00, 0.00, 0.00) -185: oop ( -2.278, -2.485, -6.811) ( -1.880, -2.088, -5.689) (17.47, 15.96, 16.48) -185: vdw ( 4.166, 1.663, -1.999) ( 4.167, 1.663, -1.999) ( 0.01, 0.00, 0.00) +185: 57 ( -9.513, -10.340, -51.789) ( -9.509, -10.332, -51.780) ( 0.05, 0.08, 0.02) +185: bond ( 1.529, -22.811, -24.383) ( 1.529, -22.804, -24.376) ( 0.01, 0.03, 0.03) +185: angle ( 2.795, 3.734, -3.320) ( 2.799, 3.735, -3.319) ( 0.12, 0.03, 0.03) +185: torsion (-11.027, 11.386, -11.344) (-11.027, 11.386, -11.344) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -2.810, -2.650, -12.741) ( -2.809, -2.649, -12.741) ( 0.04, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (139.004, -88.908, -249.742) (137.065, -87.642, -246.362) ( 1.39, 1.42, 1.35) -185: bond ( -4.791, -1.212, -2.309) ( -4.779, -1.211, -2.306) ( 0.24, 0.06, 0.12) -185: angle ( -5.602, -26.885, 25.728) ( -5.602, -26.882, 25.729) ( 0.00, 0.01, 0.00) -185: torsion (141.462, -55.192, -264.132) (141.462, -55.192, -264.135) ( 0.00, 0.00, 0.00) -185: oop ( 5.926, -3.391, -10.499) ( 3.975, -2.129, -7.119) (32.92, 37.22, 32.19) -185: vdw ( 2.008, -2.228, 1.470) ( 2.008, -2.228, 1.470) ( 0.00, 0.00, 0.00) +185: 58 ( 7.764, -8.888, -82.637) ( 7.767, -8.880, -82.625) ( 0.04, 0.09, 0.01) +185: bond ( 0.583, 21.754, -28.028) ( 0.582, 21.759, -28.020) ( 0.01, 0.02, 0.03) +185: angle ( -6.302, -6.960, -5.535) ( -6.299, -6.957, -5.534) ( 0.05, 0.03, 0.03) +185: torsion ( 11.584, -9.359, -7.027) ( 11.585, -9.359, -7.027) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.899, -14.323, -42.046) ( 1.899, -14.323, -42.045) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (-100.572, -46.189, 20.393) (-97.540, -41.908, 19.841) ( 3.01, 9.27, 2.70) -185: bond ( -2.799, 0.425, -11.770) ( -2.798, 0.426, -11.755) ( 0.03, 0.00, 0.12) -185: angle (-15.348, 37.830, 5.022) (-15.346, 37.831, 5.022) ( 0.01, 0.00, 0.00) -185: torsion (-75.920, -74.809, 15.364) (-75.922, -74.812, 15.364) ( 0.00, 0.00, 0.00) -185: oop ( -7.652, -11.933, 1.389) ( -4.622, -7.649, 0.823) (39.60, 35.90, 40.75) -185: vdw ( 1.147, 2.297, 10.387) ( 1.147, 2.297, 10.387) ( 0.02, 0.01, 0.00) +185: 59 ( 15.771, -54.382, 11.456) ( 15.776, -54.374, 11.464) ( 0.03, 0.01, 0.07) +185: bond ( -2.380, -21.430, 23.359) ( -2.380, -21.424, 23.366) ( 0.00, 0.03, 0.03) +185: angle ( -0.520, 6.883, 6.258) ( -0.517, 6.884, 6.259) ( 0.17, 0.02, 0.02) +185: torsion ( 20.490, -19.643, -15.922) ( 20.490, -19.642, -15.922) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.819, -20.193, -2.239) ( -1.818, -20.192, -2.239) ( 0.05, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-336.241, 574.483, -339.541) (-334.757, 575.588, -337.085) ( 0.44, 0.19, 0.72) -185: bond ( 3.945, 0.719, -2.690) ( 3.955, 0.720, -2.685) ( 0.25, 0.03, 0.17) -185: angle (-310.864, 492.121, -326.047) (-310.851, 492.147, -326.037) ( 0.00, 0.01, 0.00) -185: torsion (-22.615, 92.362, -8.563) (-22.615, 92.362, -8.562) ( 0.00, 0.00, 0.01) -185: oop ( -4.712, -5.306, -8.363) ( -3.252, -4.227, -5.923) (30.98, 20.34, 29.17) -185: vdw ( -1.995, -5.414, 6.122) ( -1.995, -5.413, 6.122) ( 0.02, 0.00, 0.00) +185: 60 (-20.601, -1.270, -45.454) (-20.596, -1.265, -45.443) ( 0.02, 0.41, 0.02) +185: bond ( -2.300, -15.456, -26.859) ( -2.300, -15.452, -26.849) ( 0.00, 0.02, 0.04) +185: angle ( 20.424, -0.699, -1.349) ( 20.427, -0.698, -1.348) ( 0.02, 0.12, 0.04) +185: torsion (-15.240, 28.309, -14.988) (-15.239, 28.309, -14.987) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-23.486, -13.424, -2.259) (-23.484, -13.424, -2.259) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 (-15.151, 2.263, 81.298) (-15.139, 2.270, 81.302) ( 0.08, 0.34, 0.00) -185: bond ( 19.096, 11.184, 2.759) ( 19.107, 11.188, 2.759) ( 0.05, 0.03, 0.01) -185: angle (-18.411, 8.591, 92.628) (-18.410, 8.594, 92.630) ( 0.01, 0.03, 0.00) -185: torsion ( -8.884, 12.396, 11.251) ( -8.884, 12.397, 11.251) ( 0.00, 0.00, 0.00) +185: 61 (-36.188, 29.042, -85.024) (-36.183, 29.055, -85.019) ( 0.01, 0.04, 0.01) +185: bond ( -2.350, 35.403, -10.280) ( -2.350, 35.416, -10.279) ( 0.00, 0.04, 0.01) +185: angle ( -5.201, -7.746, -25.504) ( -5.198, -7.746, -25.500) ( 0.06, 0.00, 0.01) +185: torsion (-15.969, -16.076, -51.740) (-15.969, -16.077, -51.740) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.952, -29.909, -25.340) ( -6.952, -29.908, -25.339) ( 0.00, 0.00, 0.00) +185: vdw (-12.668, 17.462, 2.500) (-12.667, 17.462, 2.500) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (-41.569, -30.088, 123.256) (-41.566, -30.074, 123.259) ( 0.01, 0.05, 0.00) -185: bond ( -0.641, 4.990, 0.937) ( -0.641, 5.004, 0.937) ( 0.02, 0.26, 0.05) -185: angle (-51.949, -30.836, 129.092) (-51.947, -30.835, 129.094) ( 0.00, 0.00, 0.00) -185: torsion ( 7.939, 0.218, 4.263) ( 7.940, 0.218, 4.263) ( 0.01, 0.00, 0.00) +185: 62 (-15.019, -62.910, -10.944) (-15.015, -62.898, -10.940) ( 0.03, 0.02, 0.04) +185: bond ( 9.749, -31.825, 15.219) ( 9.750, -31.815, 15.221) ( 0.01, 0.03, 0.01) +185: angle ( -8.627, 5.965, 17.990) ( -8.625, 5.965, 17.993) ( 0.03, 0.01, 0.01) +185: torsion (-15.181, -21.195, -34.574) (-15.181, -21.194, -34.575) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.082, -4.461, -11.036) ( 3.082, -4.461, -11.036) ( 0.00, 0.00, 0.00) +185: vdw ( -0.960, -15.855, -9.579) ( -0.960, -15.854, -9.579) ( 0.02, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-92.387, 60.898, 62.401) (-92.381, 60.901, 62.412) ( 0.01, 0.01, 0.02) -185: bond ( 2.122, -1.132, 4.187) ( 2.125, -1.131, 4.197) ( 0.13, 0.07, 0.25) -185: angle (-96.594, 67.358, 67.047) (-96.591, 67.360, 67.047) ( 0.00, 0.00, 0.00) -185: torsion ( -1.211, -2.108, 0.045) ( -1.211, -2.108, 0.045) ( 0.01, 0.02, 0.00) +185: 63 (-28.471, 30.602, -47.591) (-28.466, 30.605, -47.578) ( 0.02, 0.01, 0.03) +185: bond (-13.150, -6.799, -35.271) (-13.148, -6.799, -35.260) ( 0.01, 0.00, 0.03) +185: angle (-17.889, 11.898, 4.374) (-17.886, 11.901, 4.375) ( 0.01, 0.02, 0.01) +185: torsion ( -4.815, 38.873, -5.700) ( -4.815, 38.873, -5.700) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.296, -3.220, -8.878) ( 3.296, -3.220, -8.878) ( 0.00, 0.00, 0.00) +185: vdw ( 7.383, -13.370, -10.993) ( 7.384, -13.369, -10.993) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 1.956, 69.960, 117.238) ( 1.968, 69.963, 117.241) ( 0.62, 0.01, 0.00) -185: bond ( -3.614, -1.283, 0.787) ( -3.602, -1.282, 0.788) ( 0.33, 0.12, 0.05) -185: angle ( 2.595, 69.724, 125.283) ( 2.595, 69.726, 125.285) ( 0.01, 0.00, 0.00) -185: torsion ( -1.096, 2.248, -1.352) ( -1.096, 2.249, -1.352) ( 0.01, 0.02, 0.01) +185: 64 ( 12.189, 96.663, -26.883) ( 12.188, 96.685, -26.877) ( 0.00, 0.02, 0.02) +185: bond ( 8.251, 84.539, -22.501) ( 8.251, 84.561, -22.500) ( 0.00, 0.03, 0.00) +185: angle ( 2.144, -11.923, -44.028) ( 2.144, -11.923, -44.025) ( 0.00, 0.00, 0.01) +185: torsion ( 0.474, -0.037, 0.033) ( 0.474, -0.037, 0.033) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.071, -0.730, -7.481) ( 4.071, -0.730, -7.481) ( 0.00, 0.00, 0.00) +185: vdw ( 1.319, 24.085, 39.613) ( 1.319, 24.085, 39.614) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 ( 55.911, -53.509, -77.574) ( 55.901, -53.490, -77.584) ( 0.02, 0.04, 0.01) -185: bond ( 2.467, 6.482, -2.894) ( 2.470, 6.500, -2.890) ( 0.11, 0.29, 0.13) -185: angle ( 68.061, -54.217, -63.765) ( 68.059, -54.217, -63.767) ( 0.00, 0.00, 0.00) -185: torsion (-10.559, -0.725, -10.654) (-10.569, -0.725, -10.664) ( 0.10, 0.00, 0.10) +185: 65 (-284.611, 11.023, 333.937) (-284.581, 11.023, 333.948) ( 0.01, 0.00, 0.00) +185: bond ( 9.512, 1.540, -0.214) ( 9.534, 1.541, -0.214) ( 0.24, 0.04, 0.00) +185: angle ( -0.345, 0.715, -10.236) ( -0.345, 0.715, -10.232) ( 0.00, 0.00, 0.04) +185: torsion ( -0.025, 0.154, 0.012) ( -0.025, 0.154, 0.012) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -4.059, -5.049, -0.262) ( -4.059, -5.049, -0.262) ( 0.00, 0.00, 0.00) +185: vdw (-293.753, 8.613, 344.376) (-293.745, 8.613, 344.383) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 30 # gradients -185: ok 31 # energy +185: ok 14 # gradients +185: ok 15 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- -185: 1 ( 76.598, -137.678, -29.141) ( 76.810, -137.346, -29.823) ( 0.28, 0.24, 2.34) -185: bond ( 90.698, 4.504, 26.887) ( 90.717, 4.522, 26.905) ( 0.02, 0.40, 0.07) -185: angle ( 1.623, -114.544, -45.076) ( 1.632, -114.533, -45.068) ( 0.56, 0.01, 0.02) -185: torsion ( -0.161, 1.696, 0.297) ( -0.162, 1.695, 0.296) ( 0.00, 0.09, 0.02) -185: oop ( -1.255, -2.021, 4.821) ( -1.071, -1.717, 4.113) (14.66, 15.01, 14.68) -185: vdw (-14.307, -27.313, -16.070) (-14.307, -27.312, -16.070) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-152.928, 235.846, 12.867) (-153.710, 234.463, 16.343) ( 0.51, 0.59, 27.02) -185: bond ( 18.688, 120.062, 50.687) ( 18.719, 120.102, 50.695) ( 0.16, 0.03, 0.02) -185: angle (-160.218, 103.423, 16.382) (-160.193, 103.435, 16.386) ( 0.02, 0.01, 0.03) -185: torsion ( 5.513, 10.248, -27.387) ( 5.513, 10.248, -27.383) ( 0.00, 0.00, 0.01) -185: oop ( 4.728, 8.056, -19.476) ( 3.891, 6.620, -16.015) (17.71, 17.82, 17.77) -185: vdw (-21.640, -5.943, -7.340) (-21.639, -5.943, -7.340) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-20.273, -42.385, 1.840) (-20.269, -42.372, 1.841) ( 0.02, 0.03, 0.07) -185: bond (-14.015, -41.334, 3.370) (-14.014, -41.322, 3.369) ( 0.01, 0.03, 0.00) -185: angle ( 3.142, -1.541, -5.821) ( 3.144, -1.541, -5.819) ( 0.08, 0.02, 0.04) -185: torsion ( -1.299, 0.808, 4.512) ( -1.299, 0.808, 4.511) ( 0.00, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.100, -0.318, -0.220) ( -8.100, -0.318, -0.220) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-39.832, 20.635, 23.062) (-39.825, 20.640, 23.068) ( 0.02, 0.03, 0.03) -185: bond (-24.926, 24.974, 25.987) (-24.922, 24.978, 25.992) ( 0.02, 0.02, 0.02) -185: angle ( 15.098, 9.421, 5.421) ( 15.099, 9.423, 5.422) ( 0.01, 0.02, 0.03) -185: torsion ( 0.391, 2.228, -1.766) ( 0.391, 2.227, -1.766) ( 0.00, 0.02, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-30.394, -15.988, -6.580) (-30.393, -15.988, -6.581) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( -7.315, 8.380, -46.059) ( -7.312, 8.382, -46.046) ( 0.04, 0.03, 0.03) -185: bond ( -4.168, 14.030, -42.962) ( -4.168, 14.031, -42.950) ( 0.00, 0.01, 0.03) -185: angle ( -2.135, -0.984, -0.114) ( -2.132, -0.982, -0.114) ( 0.13, 0.17, 0.00) -185: torsion ( 0.677, -4.782, -1.628) ( 0.677, -4.782, -1.628) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.689, 0.115, -1.355) ( -1.689, 0.115, -1.355) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 4.958, 25.627, 23.772) ( 5.299, 26.233, 22.406) ( 6.88, 2.36, 5.74) -185: bond (-21.244, 25.105, 5.717) (-21.230, 25.124, 5.718) ( 0.06, 0.08, 0.02) -185: angle ( 48.589, 35.818, 23.035) ( 48.594, 35.820, 23.036) ( 0.01, 0.01, 0.01) -185: torsion ( 0.668, 0.795, -1.016) ( 0.668, 0.796, -1.015) ( 0.00, 0.01, 0.08) -185: oop ( -1.540, -2.789, 6.534) ( -1.219, -2.206, 5.165) (20.84, 20.91, 20.95) -185: vdw (-21.515, -33.302, -10.497) (-21.514, -33.301, -10.497) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (334.388, -338.993, 147.058) (335.030, -337.932, 144.745) ( 0.19, 0.31, 1.57) -185: bond (245.959, -148.392, 15.324) (245.992, -148.360, 15.334) ( 0.01, 0.02, 0.06) -185: angle (112.192, -138.270, -14.395) (112.209, -138.258, -14.391) ( 0.02, 0.01, 0.03) -185: torsion (-32.536, -52.538, 128.814) (-32.536, -52.537, 128.821) ( 0.00, 0.00, 0.01) -185: oop ( -3.401, -6.088, 13.818) ( -2.811, -5.072, 11.483) (17.33, 16.68, 16.89) -185: vdw ( 12.174, 6.296, 3.499) ( 12.175, 6.296, 3.499) ( 0.00, 0.00, 0.00) +185: 1 (301.772, 181.352, 45.300) (301.694, 180.986, 45.998) ( 0.03, 0.20, 1.54) +185: bond ( -1.833, -0.557, -0.639) ( -1.799, -0.537, -0.631) ( 1.87, 1.12, 0.49) +185: angle (290.509, 137.927, 119.299) (290.523, 137.938, 119.304) ( 0.00, 0.01, 0.00) +185: torsion ( 12.278, 42.204, -69.671) ( 12.279, 42.210, -69.655) ( 0.00, 0.01, 0.02) +185: oop ( 0.666, 2.233, -3.691) ( 0.540, 1.829, -3.022) ( 8.41, 18.09, 18.14) +185: vdw ( 0.152, -0.454, 0.002) ( 0.152, -0.454, 0.002) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 ( -8.811, 126.417, -29.683) ( -8.901, 126.178, -29.189) ( 1.03, 0.19, 1.66) -185: bond (-53.853, 48.848, 13.498) (-53.841, 48.858, 13.499) ( 0.02, 0.02, 0.00) -185: angle ( 9.070, 9.509, 1.761) ( 9.073, 9.511, 1.763) ( 0.03, 0.02, 0.07) -185: torsion ( 11.812, 29.617, -60.086) ( 11.812, 29.617, -60.084) ( 0.00, 0.00, 0.00) -185: oop ( 0.707, 1.694, -3.314) ( 0.601, 1.442, -2.824) ( 7.48, 14.87, 14.78) -185: vdw ( 23.453, 36.748, 18.458) ( 23.454, 36.749, 18.458) ( 0.00, 0.00, 0.00) +185: 2 (-247.311, -31.248, 77.114) (-247.151, -30.869, 76.570) ( 0.06, 1.21, 0.70) +185: bond ( 2.768, 2.470, 2.169) ( 2.795, 2.489, 2.176) ( 0.97, 0.79, 0.33) +185: angle (-228.121, 23.105, -12.124) (-228.109, 23.115, -12.121) ( 0.01, 0.04, 0.03) +185: torsion (-18.738, -51.579, 86.865) (-18.737, -51.574, 86.881) ( 0.00, 0.01, 0.02) +185: oop ( -0.643, -1.871, 3.129) ( -0.523, -1.527, 2.559) ( 7.71, 18.39, 18.22) +185: vdw ( -2.578, -3.373, -2.925) ( -2.577, -3.373, -2.925) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-1129.448, 408.109, 803.258) (-1125.406, 411.794, 805.177) ( 0.36, 0.90, 0.24) -185: bond (-103.997, -219.107, -21.476) (-103.967, -219.084, -21.459) ( 0.03, 0.01, 0.08) -185: angle (-985.550, 675.773, 895.974) (-985.487, 675.798, 896.010) ( 0.01, 0.00, 0.00) -185: torsion (-26.441, -47.964, -67.461) (-26.439, -47.965, -67.460) ( 0.01, 0.00, 0.00) -185: oop (-14.976, -16.611, -10.251) (-11.030, -12.972, -8.386) (26.35, 21.91, 18.19) -185: vdw ( 1.516, 16.018, 6.470) ( 1.516, 16.018, 6.470) ( 0.01, 0.00, 0.00) +185: 3 ( 53.994, 107.586, -72.680) ( 53.960, 107.403, -72.295) ( 0.06, 0.17, 0.53) +185: bond ( 4.664, -1.988, -0.584) ( 4.689, -1.967, -0.575) ( 0.53, 1.05, 0.52) +185: angle ( 30.408, 40.045, 38.844) ( 30.422, 40.056, 38.849) ( 0.05, 0.03, 0.01) +185: torsion ( 23.917, 67.645, -110.408) ( 23.918, 67.650, -110.396) ( 0.00, 0.01, 0.01) +185: oop ( 0.405, 1.150, -1.877) ( 0.331, 0.931, -1.519) ( 3.03, 19.03, 19.05) +185: vdw ( -5.400, 0.733, 1.346) ( -5.400, 0.733, 1.346) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 ( 8.029, -76.726, 190.394) ( 9.000, -73.463, 192.664) (12.09, 4.25, 1.19) -185: bond ( 15.804, -6.508, 213.853) ( 15.823, -6.489, 213.880) ( 0.12, 0.29, 0.01) -185: angle ( 9.137, -63.701, 54.991) ( 9.152, -63.687, 55.003) ( 0.17, 0.02, 0.02) -185: torsion (-28.028, -14.619, -75.931) (-28.027, -14.619, -75.931) ( 0.00, 0.00, 0.00) -185: oop ( -2.980, -7.720, -5.117) ( -2.045, -4.489, -2.888) (31.36, 41.85, 43.56) -185: vdw ( 14.096, 15.821, 2.599) ( 14.097, 15.821, 2.599) ( 0.00, 0.00, 0.00) +185: 4 (-219.542, -42.542, -106.540) (-219.533, -42.595, -106.018) ( 0.00, 0.13, 0.49) +185: bond ( 9.694, 0.197, 1.892) ( 9.728, 0.218, 1.902) ( 0.34, 0.41, 0.51) +185: angle (-225.909, -61.230, -28.678) (-225.892, -61.214, -28.674) ( 0.01, 0.03, 0.01) +185: torsion ( 5.825, 17.750, -74.597) ( 5.826, 17.757, -74.582) ( 0.01, 0.04, 0.02) +185: oop ( 0.187, 0.512, -1.976) ( 0.145, 0.414, -1.483) ( 0.77, 4.98, 24.96) +185: vdw ( -9.340, 0.229, -3.180) ( -9.339, 0.229, -3.180) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (544.685, -647.845, 1144.815) (544.894, -657.097, 1142.418) ( 0.04, 1.43, 0.21) -185: bond (-40.591, 144.077, -20.199) (-40.554, 144.089, -20.173) ( 0.09, 0.01, 0.13) -185: angle (535.295, -1038.003, 1214.776) (535.321, -1037.947, 1214.846) ( 0.00, 0.01, 0.01) -185: torsion ( 63.501, 230.066, -53.972) ( 63.502, 230.066, -53.971) ( 0.00, 0.00, 0.00) -185: oop ( -7.658, 9.010, 0.631) ( -7.513, -0.311, -1.864) ( 1.89, 103.45, 157.50) -185: vdw ( -5.862, 7.006, 3.579) ( -5.862, 7.006, 3.579) ( 0.01, 0.00, 0.00) +185: 5 (-103.988, -378.716, -28.757) (-103.811, -378.276, -29.357) ( 0.17, 0.12, 2.09) +185: bond ( 5.906, -1.531, 0.403) ( 5.943, -1.502, 0.415) ( 0.63, 1.85, 0.49) +185: angle (-74.604, -284.643, -178.344) (-74.592, -284.628, -178.339) ( 0.02, 0.01, 0.00) +185: torsion (-28.510, -93.641, 147.850) (-28.509, -93.635, 147.866) ( 0.00, 0.01, 0.01) +185: oop ( -0.683, -2.271, 3.669) ( -0.556, -1.881, 3.036) ( 8.64, 17.19, 17.27) +185: vdw ( -6.097, 3.370, -2.335) ( -6.097, 3.371, -2.335) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-25.017, -39.696, -27.520) (-25.013, -39.690, -27.509) ( 0.02, 0.01, 0.04) -185: bond ( -6.707, -23.865, -40.222) ( -6.707, -23.862, -40.212) ( 0.00, 0.01, 0.02) -185: angle (-28.615, -11.370, 11.517) (-28.612, -11.367, 11.518) ( 0.01, 0.02, 0.01) -185: torsion ( -9.304, -13.104, 9.328) ( -9.303, -13.104, 9.328) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 19.609, 8.643, -8.142) ( 19.610, 8.643, -8.142) ( 0.00, 0.00, 0.00) +185: 6 (234.949, 78.410, 194.466) (235.045, 78.340, 193.137) ( 0.04, 0.09, 0.68) +185: bond (-10.131, -0.808, 0.668) (-10.097, -0.779, 0.668) ( 0.34, 2.32, 0.03) +185: angle (234.241, 52.030, 46.614) (234.258, 52.048, 46.615) ( 0.01, 0.04, 0.00) +185: torsion ( 0.764, 25.463, 141.630) ( 0.765, 25.465, 141.650) ( 0.02, 0.01, 0.01) +185: oop ( -0.150, 0.547, 6.594) ( -0.106, 0.427, 5.244) ( 0.65, 6.52, 20.47) +185: vdw ( 10.225, 1.178, -1.039) ( 10.225, 1.178, -1.039) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 14.290, -30.906, 7.031) ( 14.305, -30.891, 7.038) ( 0.10, 0.05, 0.10) -185: bond ( 22.217, -114.854, 49.575) ( 22.229, -114.844, 49.577) ( 0.05, 0.01, 0.01) -185: angle (-20.686, 71.228, -58.832) (-20.684, 71.233, -58.828) ( 0.01, 0.01, 0.01) -185: torsion ( 13.827, 0.411, 30.482) ( 13.827, 0.411, 30.482) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.068, 12.309, -14.194) ( -1.067, 12.309, -14.194) ( 0.06, 0.00, 0.00) +185: 7 (103.309, 319.286, -232.860) (103.306, 319.605, -231.042) ( 0.00, 0.10, 0.78) +185: bond ( -5.496, 0.840, -0.583) ( -5.457, 0.878, -0.582) ( 0.70, 3.22, 0.04) +185: angle ( 99.415, 352.868, -36.595) ( 99.427, 352.888, -36.595) ( 0.01, 0.01, 0.00) +185: torsion ( 2.400, -30.742, -183.519) ( 2.401, -30.741, -183.498) ( 0.01, 0.00, 0.01) +185: oop ( 0.033, -1.277, -9.904) ( -0.021, -1.017, -8.109) ( 0.18, 20.38, 18.12) +185: vdw ( 6.957, -2.403, -2.258) ( 6.957, -2.403, -2.258) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (450.743, 515.255, -2323.120) (436.192, 499.530, -2328.636) ( 3.23, 3.05, 0.24) -185: bond ( 50.241, 79.598, -257.048) ( 50.261, 79.608, -256.999) ( 0.04, 0.01, 0.02) -185: angle (369.051, 422.919, -2133.459) (369.088, 422.948, -2133.288) ( 0.01, 0.01, 0.01) -185: torsion ( 28.006, -43.443, 37.340) ( 28.009, -43.441, 37.342) ( 0.01, 0.00, 0.00) -185: oop ( 50.745, 61.195, 23.986) ( 36.133, 45.430, 18.249) (28.80, 25.76, 23.92) -185: vdw (-47.301, -5.015, 6.060) (-47.300, -5.015, 6.061) ( 0.00, 0.00, 0.01) +185: 8 (-313.516, -162.733, 107.280) (-313.485, -162.746, 106.724) ( 0.01, 0.01, 0.52) +185: bond ( 1.436, 0.669, -0.084) ( 1.470, 0.696, -0.084) ( 2.43, 1.81, 0.00) +185: angle (-316.967, -170.821, 23.120) (-316.952, -170.805, 23.121) ( 0.00, 0.01, 0.00) +185: torsion ( 2.083, 6.673, 80.649) ( 2.083, 6.673, 80.671) ( 0.00, 0.00, 0.03) +185: oop ( 0.128, 0.337, 3.437) ( 0.110, 0.281, 2.859) ( 0.23, 1.88, 16.84) +185: vdw ( -0.195, 0.410, 0.157) ( -0.195, 0.410, 0.157) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( 51.105, 27.669, 35.997) ( 51.110, 27.681, 36.000) ( 0.01, 0.05, 0.01) -185: bond ( 1.170, 30.496, 9.172) ( 1.170, 30.509, 9.173) ( 0.01, 0.04, 0.01) -185: angle ( 49.658, -2.031, 0.416) ( 49.663, -2.031, 0.418) ( 0.01, 0.01, 0.09) -185: torsion ( 2.337, -6.343, 20.800) ( 2.338, -6.343, 20.800) ( 0.02, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -2.061, 5.547, 5.609) ( -2.060, 5.547, 5.609) ( 0.02, 0.00, 0.00) +185: 9 (239.221, -18.397, 66.490) (239.245, -18.405, 66.061) ( 0.01, 0.05, 0.65) +185: bond ( -2.872, -3.159, 0.473) ( -2.844, -3.133, 0.474) ( 0.96, 0.82, 0.01) +185: angle (236.450, -26.016, 1.239) (236.462, -26.003, 1.239) ( 0.01, 0.05, 0.03) +185: torsion ( 2.401, 6.602, 63.163) ( 2.401, 6.602, 63.184) ( 0.00, 0.00, 0.03) +185: oop ( 0.090, 0.271, 2.597) ( 0.073, 0.223, 2.146) ( 0.15, 1.31, 17.36) +185: vdw ( 3.153, 3.905, -0.983) ( 3.153, 3.905, -0.983) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 ( 17.575, 15.812, 76.004) ( 27.725, 27.937, 79.728) (57.75, 76.69, 4.90) -185: bond (-11.511, -7.156, 55.081) (-11.510, -7.156, 55.112) ( 0.01, 0.00, 0.06) -185: angle ( 72.532, 34.099, 19.577) ( 72.536, 34.101, 19.577) ( 0.01, 0.01, 0.00) -185: torsion ( -1.053, 22.384, 2.687) ( -1.052, 22.384, 2.687) ( 0.08, 0.00, 0.00) -185: oop (-25.920, -32.157, -9.588) (-15.777, -20.034, -5.896) (39.13, 37.70, 38.51) -185: vdw (-16.473, -1.358, 8.248) (-16.473, -1.358, 8.248) ( 0.00, 0.00, 0.00) +185: 10 (-58.372, -59.689, -117.312) (-58.318, -59.555, -116.461) ( 0.09, 0.22, 0.72) +185: bond ( -4.647, 1.930, -0.560) ( -4.622, 1.958, -0.559) ( 0.55, 1.48, 0.03) +185: angle (-52.538, -44.247, 17.989) (-52.523, -44.233, 17.990) ( 0.03, 0.03, 0.01) +185: torsion ( -6.022, -15.499, -132.273) ( -6.022, -15.498, -132.259) ( 0.00, 0.00, 0.01) +185: oop ( -0.077, -0.470, -4.290) ( -0.064, -0.379, -3.455) ( 0.10, 4.29, 19.46) +185: vdw ( 4.912, -1.402, 1.822) ( 4.913, -1.402, 1.822) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-124.436, 149.496, -73.657) (-124.401, 149.529, -73.624) ( 0.03, 0.02, 0.05) -185: bond (-54.298, 27.135, -21.123) (-54.277, 27.153, -21.103) ( 0.04, 0.07, 0.09) -185: angle (-55.131, 89.961, -34.878) (-55.117, 89.975, -34.865) ( 0.03, 0.02, 0.04) -185: torsion (-16.136, 28.776, -14.773) (-16.135, 28.777, -14.772) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.128, 3.624, -2.884) ( 1.128, 3.624, -2.884) ( 0.01, 0.00, 0.00) +185: 11 (-151.248, -155.360, -2.039) (-151.224, -155.355, -2.266) ( 0.02, 0.00, 11.15) +185: bond ( 0.883, 8.752, -1.624) ( 0.901, 8.774, -1.606) ( 1.55, 0.24, 1.12) +185: angle (-164.678, -149.716, -0.681) (-164.668, -149.706, -0.675) ( 0.01, 0.01, 0.40) +185: torsion ( 10.920, -5.505, -3.117) ( 10.918, -5.505, -3.116) ( 0.01, 0.01, 0.03) +185: oop ( 0.013, 0.092, 0.954) ( 0.011, 0.067, 0.702) ( 0.00, 0.23, 24.07) +185: vdw ( 1.614, -8.984, 2.429) ( 1.614, -8.984, 2.429) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (-116.990, -319.865, -110.155) (-116.611, -313.758, -110.031) ( 0.32, 1.91, 0.11) -185: bond (-13.024, -77.021, -88.008) (-12.998, -77.001, -87.986) ( 0.20, 0.03, 0.02) -185: angle (-117.161, -96.461, -91.911) (-117.145, -96.444, -91.894) ( 0.01, 0.02, 0.02) -185: torsion ( 15.485, -125.268, 65.785) ( 15.484, -125.267, 65.785) ( 0.00, 0.00, 0.00) -185: oop ( -3.885, -13.509, 2.412) ( -3.548, -7.439, 2.497) ( 8.67, 44.93, 3.51) -185: vdw ( 1.595, -7.606, 1.567) ( 1.595, -7.606, 1.567) ( 0.04, 0.00, 0.01) +185: 12 ( 13.751, -24.647, -39.803) ( 13.766, -24.624, -39.582) ( 0.11, 0.09, 0.56) +185: bond ( -0.858, -0.484, 0.045) ( -0.847, -0.480, 0.045) ( 0.97, 0.18, 0.00) +185: angle ( 11.796, -20.447, 3.862) ( 11.797, -20.444, 3.862) ( 0.01, 0.02, 0.01) +185: torsion ( -0.709, -2.781, -43.150) ( -0.709, -2.781, -43.144) ( 0.00, 0.00, 0.01) +185: oop ( -0.009, -0.053, -0.741) ( -0.007, -0.037, -0.525) ( 0.00, 0.09, 15.98) +185: vdw ( 3.531, -0.882, 0.180) ( 3.531, -0.882, 0.180) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( 3.054, -23.873, 4.399) ( 3.084, -23.844, 4.428) ( 0.96, 0.12, 0.68) -185: bond (-38.663, 58.600, 73.249) (-38.645, 58.618, 73.268) ( 0.05, 0.03, 0.03) -185: angle ( 39.290, -91.035, -16.476) ( 39.300, -91.026, -16.467) ( 0.02, 0.01, 0.06) -185: torsion (-13.830, 1.214, -8.197) (-13.828, 1.216, -8.196) ( 0.01, 0.09, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 16.257, 7.348, -44.177) ( 16.257, 7.348, -44.176) ( 0.00, 0.00, 0.00) +185: 13 (-34.984, -37.445, -8.191) (-34.968, -37.411, -7.953) ( 0.05, 0.09, 2.90) +185: bond ( -2.120, 1.944, -0.158) ( -2.112, 1.950, -0.158) ( 0.38, 0.35, 0.00) +185: angle (-35.398, -37.804, 6.546) (-35.397, -37.802, 6.545) ( 0.00, 0.01, 0.00) +185: torsion ( -0.309, -1.427, -13.490) ( -0.309, -1.427, -13.484) ( 0.00, 0.01, 0.04) +185: oop ( -0.021, -0.100, -0.952) ( -0.015, -0.075, -0.719) ( 0.01, 0.25, 22.11) +185: vdw ( 2.865, -0.058, -0.137) ( 2.865, -0.058, -0.137) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 24.770, -40.809, 19.275) ( 24.799, -40.780, 19.305) ( 0.12, 0.07, 0.15) -185: bond (-65.790, -42.791, -42.397) (-65.771, -42.772, -42.379) ( 0.03, 0.04, 0.04) -185: angle ( 59.888, 6.868, 55.833) ( 59.898, 6.877, 55.842) ( 0.02, 0.13, 0.02) -185: torsion ( 14.868, -26.408, 5.091) ( 14.869, -26.407, 5.093) ( 0.00, 0.00, 0.02) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 15.803, 21.522, 0.748) ( 15.803, 21.523, 0.748) ( 0.00, 0.00, 0.02) +185: 14 (166.639, 130.450, 95.534) (166.694, 130.564, 95.423) ( 0.03, 0.09, 0.12) +185: bond ( -0.427, -7.502, -4.745) ( -0.410, -7.481, -4.726) ( 0.73, 0.28, 0.40) +185: angle (171.435, 135.443, 86.513) (171.445, 135.451, 86.520) ( 0.01, 0.01, 0.01) +185: torsion ( -1.753, -4.467, 7.534) ( -1.753, -4.466, 7.537) ( 0.01, 0.02, 0.03) +185: oop ( -0.107, -0.320, 0.527) ( -0.079, -0.235, 0.388) ( 0.30, 2.71, 7.32) +185: vdw ( -2.509, 7.296, 5.704) ( -2.508, 7.296, 5.704) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (175.072, 307.178, 222.264) (171.760, 306.584, 225.028) ( 1.89, 0.19, 1.24) -185: bond (-18.691, 91.685, -4.967) (-18.677, 91.723, -4.945) ( 0.08, 0.04, 0.46) -185: angle (177.843, 227.696, 192.642) (177.853, 227.714, 192.653) ( 0.01, 0.01, 0.01) -185: torsion ( 15.791, 8.817, 10.030) ( 15.789, 8.817, 10.029) ( 0.01, 0.00, 0.01) -185: oop ( 18.033, 3.483, -15.083) ( 14.697, 2.832, -12.352) (18.50, 18.67, 18.10) -185: vdw (-17.903, -24.503, 39.642) (-17.902, -24.502, 39.643) ( 0.00, 0.00, 0.00) +185: 15 (-13.714, 13.703, 11.933) (-13.644, 13.889, 11.645) ( 0.51, 1.35, 2.42) +185: bond ( 0.886, 0.415, 0.424) ( 0.896, 0.417, 0.427) ( 0.92, 0.09, 0.10) +185: angle (-10.001, 17.493, 3.901) ( -9.999, 17.496, 3.901) ( 0.01, 0.01, 0.01) +185: torsion ( -1.208, -4.254, 6.691) ( -1.207, -4.253, 6.695) ( 0.01, 0.04, 0.07) +185: oop ( -0.196, -0.624, 1.022) ( -0.139, -0.445, 0.726) ( 1.13, 11.17, 28.95) +185: vdw ( -3.195, 0.674, -0.104) ( -3.195, 0.674, -0.104) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 1.947, 34.327, 35.635) ( 1.953, 34.333, 35.647) ( 0.28, 0.02, 0.03) -185: bond ( -1.983, 13.556, 23.274) ( -1.983, 13.560, 23.284) ( 0.00, 0.03, 0.04) -185: angle ( 23.714, 18.764, -8.910) ( 23.718, 18.767, -8.909) ( 0.02, 0.01, 0.01) -185: torsion (-41.237, -3.500, -1.473) (-41.237, -3.500, -1.473) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 21.453, 5.506, 22.745) ( 21.455, 5.507, 22.745) ( 0.01, 0.01, 0.00) +185: 16 ( 32.568, 31.600, 21.423) ( 32.536, 31.483, 21.634) ( 0.10, 0.37, 0.98) +185: bond ( 2.020, -1.650, -0.589) ( 2.029, -1.644, -0.588) ( 0.43, 0.34, 0.04) +185: angle ( 32.320, 30.184, 27.103) ( 32.321, 30.186, 27.104) ( 0.00, 0.00, 0.00) +185: torsion ( 0.868, 2.390, -3.694) ( 0.868, 2.391, -3.690) ( 0.01, 0.06, 0.11) +185: oop ( 0.170, 0.510, -0.839) ( 0.128, 0.384, -0.634) ( 0.72, 6.42, 17.23) +185: vdw ( -2.810, 0.165, -0.558) ( -2.810, 0.166, -0.558) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-95.827, -365.974, -154.353) (-95.148, -365.799, -154.908) ( 0.71, 0.05, 0.36) -185: bond ( -0.397, -74.774, -11.245) ( -0.385, -74.751, -11.230) ( 0.50, 0.03, 0.13) -185: angle (-97.730, -272.875, -154.775) (-97.726, -272.862, -154.770) ( 0.00, 0.00, 0.00) -185: torsion ( -1.280, -0.075, 1.110) ( -1.279, -0.075, 1.111) ( 0.04, 0.00, 0.03) -185: oop ( -5.427, -1.063, 4.722) ( -4.765, -0.925, 4.146) (12.21, 12.95, 12.20) -185: vdw ( 9.007, -17.186, 5.835) ( 9.007, -17.185, 5.835) ( 0.00, 0.00, 0.00) +185: 17 ( 83.517, 16.992, -11.075) ( 83.468, 16.852, -10.802) ( 0.06, 0.82, 2.46) +185: bond ( -0.553, 4.541, 2.614) ( -0.553, 4.557, 2.619) ( 0.01, 0.36, 0.21) +185: angle ( 82.083, -0.222, 17.717) ( 82.087, -0.222, 17.717) ( 0.01, 0.00, 0.00) +185: torsion ( 5.269, 15.175, -25.296) ( 5.270, 15.177, -25.292) ( 0.00, 0.01, 0.02) +185: oop ( 0.230, 0.713, -1.192) ( 0.176, 0.555, -0.929) ( 1.25, 11.24, 22.05) +185: vdw ( -3.512, -3.215, -4.917) ( -3.512, -3.215, -4.917) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 ( 19.888, -34.478, 16.641) ( 19.895, -34.471, 16.646) ( 0.04, 0.02, 0.03) -185: bond ( 24.111, -23.901, 16.691) ( 24.116, -23.896, 16.693) ( 0.02, 0.02, 0.02) -185: angle (-12.220, -17.328, -7.151) (-12.218, -17.326, -7.150) ( 0.01, 0.01, 0.02) -185: torsion ( -0.732, 0.033, 1.104) ( -0.732, 0.033, 1.104) ( 0.01, 0.00, 0.04) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.729, 6.718, 5.998) ( 8.729, 6.718, 5.998) ( 0.00, 0.00, 0.00) +185: 18 (-90.967, 16.173, 118.304) (-90.929, 16.057, 117.521) ( 0.04, 0.72, 0.66) +185: bond ( 0.210, -4.745, 0.834) ( 0.210, -4.724, 0.834) ( 0.00, 0.45, 0.06) +185: angle (-93.772, -4.843, -3.809) (-93.768, -4.843, -3.809) ( 0.00, 0.00, 0.00) +185: torsion ( -1.467, 21.186, 120.314) ( -1.467, 21.186, 120.320) ( 0.01, 0.00, 0.00) +185: oop ( -0.035, 0.621, 3.525) ( -0.002, 0.483, 2.736) ( 0.12, 8.56, 22.38) +185: vdw ( 4.097, 3.955, -2.560) ( 4.097, 3.955, -2.560) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 10.450, 21.570, -36.828) ( 10.456, 21.576, -36.821) ( 0.06, 0.03, 0.02) -185: bond ( 19.250, 20.288, -23.061) ( 19.254, 20.292, -23.056) ( 0.02, 0.02, 0.02) -185: angle (-17.588, -6.430, -20.346) (-17.587, -6.429, -20.345) ( 0.01, 0.02, 0.01) -185: torsion ( 0.083, -0.103, -0.020) ( 0.084, -0.103, -0.020) ( 0.00, 0.00, 0.00) +185: 19 (-87.215, -43.200, -51.128) (-87.208, -43.194, -51.123) ( 0.01, 0.01, 0.01) +185: bond ( -0.306, 0.292, 0.237) ( -0.301, 0.298, 0.240) ( 0.16, 0.15, 0.08) +185: angle (-88.178, -61.843, -33.686) (-88.176, -61.842, -33.684) ( 0.00, 0.00, 0.00) +185: torsion ( -1.338, 15.260, -20.588) ( -1.338, 15.260, -20.588) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.706, 7.816, 6.600) ( 8.706, 7.816, 6.600) ( 0.00, 0.00, 0.00) +185: vdw ( 2.607, 3.090, 2.908) ( 2.607, 3.090, 2.908) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-28.753, 26.112, 20.990) (-28.749, 26.119, 20.998) ( 0.02, 0.03, 0.04) -185: bond (-13.126, 21.965, 25.899) (-13.124, 21.970, 25.906) ( 0.01, 0.02, 0.03) -185: angle (-26.990, -6.648, -8.036) (-26.987, -6.647, -8.035) ( 0.01, 0.02, 0.01) -185: torsion ( -0.164, 1.531, -1.382) ( -0.164, 1.531, -1.382) ( 0.00, 0.02, 0.02) +185: 20 (-27.197, -58.402, -2.711) (-27.190, -58.398, -2.703) ( 0.02, 0.01, 0.29) +185: bond ( -1.957, 0.921, -2.164) ( -1.952, 0.923, -2.157) ( 0.29, 0.12, 0.32) +185: angle ( -7.421, -59.431, -18.712) ( -7.420, -59.428, -18.711) ( 0.01, 0.00, 0.00) +185: torsion (-18.345, -1.997, 15.745) (-18.345, -1.997, 15.745) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 11.526, 9.265, 4.509) ( 11.526, 9.265, 4.509) ( 0.00, 0.00, 0.00) +185: vdw ( 0.527, 2.104, 2.420) ( 0.527, 2.104, 2.420) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( 20.537, -29.022, 23.780) ( 20.545, -29.015, 23.784) ( 0.04, 0.03, 0.02) -185: bond ( 24.834, -23.991, 13.351) ( 24.840, -23.986, 13.352) ( 0.02, 0.02, 0.01) -185: angle ( -6.292, 6.628, 23.610) ( -6.291, 6.629, 23.612) ( 0.02, 0.02, 0.01) -185: torsion ( -6.259, -5.825, 1.181) ( -6.259, -5.824, 1.181) ( 0.00, 0.00, 0.00) +185: 21 ( 11.122, -50.089, -42.997) ( 11.128, -50.082, -42.990) ( 0.05, 0.01, 0.02) +185: bond ( -1.164, -1.398, 1.214) ( -1.160, -1.393, 1.218) ( 0.34, 0.40, 0.36) +185: angle ( -6.372, -37.992, -49.495) ( -6.370, -37.991, -49.493) ( 0.02, 0.00, 0.00) +185: torsion ( 19.921, -12.925, 4.198) ( 19.921, -12.925, 4.198) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 8.254, -5.834, -14.362) ( 8.254, -5.834, -14.362) ( 0.00, 0.00, 0.00) +185: vdw ( -1.263, 2.227, 1.086) ( -1.263, 2.227, 1.086) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 (-43.374, -6.951, -15.471) (-43.366, -6.946, -15.466) ( 0.02, 0.08, 0.03) -185: bond (-26.465, -20.050, -18.073) (-26.458, -20.046, -18.070) ( 0.03, 0.02, 0.02) -185: angle (-22.465, 13.906, 17.462) (-22.463, 13.907, 17.463) ( 0.01, 0.01, 0.01) -185: torsion ( -1.086, 6.316, -5.417) ( -1.086, 6.316, -5.417) ( 0.00, 0.00, 0.00) +185: 22 ( -0.246, 86.674, -3.924) ( -0.234, 86.677, -3.920) ( 0.28, 0.00, 0.10) +185: bond ( 2.839, 0.011, -1.453) ( 2.850, 0.011, -1.450) ( 0.39, 0.00, 0.20) +185: angle ( -1.405, 90.865, -2.095) ( -1.405, 90.868, -2.094) ( 0.03, 0.00, 0.07) +185: torsion ( -1.193, 0.324, -2.342) ( -1.193, 0.324, -2.343) ( 0.01, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.642, -7.123, -9.443) ( 6.642, -7.123, -9.443) ( 0.00, 0.00, 0.00) +185: vdw ( -0.486, -4.526, 1.966) ( -0.486, -4.526, 1.966) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 15.948, 34.448, -19.332) ( 15.953, 34.454, -19.324) ( 0.03, 0.02, 0.04) -185: bond ( 16.798, 19.680, -23.891) ( 16.801, 19.684, -23.884) ( 0.02, 0.02, 0.03) -185: angle (-10.822, 23.211, 11.518) (-10.821, 23.214, 11.520) ( 0.01, 0.01, 0.01) -185: torsion ( 5.216, -0.584, 3.188) ( 5.217, -0.584, 3.188) ( 0.01, 0.00, 0.00) +185: 23 ( 29.339, 28.487, -18.032) ( 29.341, 28.492, -18.020) ( 0.01, 0.02, 0.07) +185: bond ( 0.383, 0.838, 1.790) ( 0.383, 0.841, 1.801) ( 0.02, 0.20, 0.61) +185: angle ( 32.234, 27.224, -19.575) ( 32.235, 27.226, -19.574) ( 0.01, 0.01, 0.00) +185: torsion ( -2.678, 1.270, -0.022) ( -2.679, 1.269, -0.022) ( 0.02, 0.01, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 4.757, -7.860, -10.148) ( 4.757, -7.860, -10.147) ( 0.00, 0.00, 0.00) +185: vdw ( -0.599, -0.845, -0.224) ( -0.599, -0.845, -0.224) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (163.604, 126.954, 197.382) (163.610, 126.977, 197.389) ( 0.00, 0.02, 0.00) -185: bond (-17.713, 74.435, -9.634) (-17.711, 74.458, -9.633) ( 0.01, 0.03, 0.01) -185: angle (116.974, 46.100, 141.246) (116.977, 46.100, 141.250) ( 0.00, 0.00, 0.00) -185: torsion ( 6.965, 0.874, -6.054) ( 6.965, 0.874, -6.054) ( 0.01, 0.00, 0.01) +185: 24 ( 77.507, 51.153, -0.184) ( 77.512, 51.160, -0.179) ( 0.01, 0.01, 0.09) +185: bond ( 0.256, -0.376, 0.294) ( 0.259, -0.370, 0.298) ( 0.08, 0.24, 0.12) +185: angle ( 84.291, 51.889, -9.001) ( 84.293, 51.890, -9.000) ( 0.00, 0.00, 0.01) +185: torsion ( -4.380, 2.836, 7.322) ( -4.381, 2.836, 7.322) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 57.378, 5.546, 71.824) ( 57.379, 5.546, 71.826) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-145.350, 50.635, -141.965) (-143.708, 50.990, -143.276) ( 1.13, 0.70, 0.92) -185: bond ( 1.016, 4.265, 2.313) ( 1.017, 4.290, 2.320) ( 0.14, 0.59, 0.32) -185: angle (-79.797, 65.627, -86.381) (-79.793, 65.629, -86.377) ( 0.00, 0.00, 0.00) -185: torsion ( -5.607, -1.263, 4.795) ( -5.607, -1.263, 4.794) ( 0.01, 0.00, 0.01) -185: oop ( -7.179, -1.487, 5.896) ( -5.542, -1.159, 4.573) (22.81, 22.04, 22.44) -185: vdw (-53.784, -16.507, -68.588) (-53.783, -16.507, -68.586) ( 0.00, 0.00, 0.00) +185: vdw ( -2.659, -3.197, 1.201) ( -2.659, -3.197, 1.201) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 32 # gradients -185: ok 33 # energy +185: ok 16 # gradients +185: ok 17 # energy 185: 185: V A L I D A T E G R A D I E N T S 185: 185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 185: ---------------------------------------------------------------------------------------- -185: 1 ( 58.134, -10.875, -0.081) ( 58.181, -10.849, -0.045) ( 0.08, 0.25, 0.29) -185: bond ( 73.768, -13.768, 0.023) ( 73.796, -13.759, 0.044) ( 0.04, 0.07, 0.05) -185: angle ( 49.990, -9.420, -0.117) ( 50.007, -9.416, -0.108) ( 0.03, 0.05, 0.11) -185: torsion ( 0.011, 0.023, -0.030) ( 0.011, 0.036, -0.024) ( 0.00, 0.03, 0.02) -185: oop ( 0.000, 0.002, -0.002) ( 0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) -185: vdw (-65.635, 12.288, 0.045) (-65.634, 12.288, 0.045) ( 0.00, 0.00, 0.00) +185: 1 (298.150, 97.504, -27.328) (298.201, 97.544, -27.307) ( 0.02, 0.04, 0.08) +185: bond (270.148, 57.230, -74.029) (270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) +185: angle ( -0.641, 0.285, -0.163) ( -0.629, 0.299, -0.154) ( 0.77, 0.40, 0.14) +185: torsion ( -0.291, 0.285, 0.476) ( -0.286, 0.290, 0.487) ( 0.15, 0.15, 0.51) +185: oop ( -0.005, 0.008, 0.016) ( 0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) +185: vdw ( 28.939, 39.697, 46.371) ( 28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 ( 17.936, -8.798, 14.818) ( 17.982, -8.750, 14.845) ( 0.26, 0.55, 0.18) -185: bond ( 92.410, -51.103, -50.286) ( 92.439, -51.094, -50.266) ( 0.03, 0.02, 0.04) -185: angle (-30.881, 18.740, 19.424) (-30.868, 18.746, 19.435) ( 0.04, 0.03, 0.06) -185: torsion ( -1.948, -10.270, 6.861) ( -1.947, -10.256, 6.867) ( 0.03, 0.13, 0.09) -185: oop ( -0.022, -0.118, 0.078) ( -0.019, -0.099, 0.066) ( 0.01, 0.23, 0.10) -185: vdw (-41.623, 33.953, 38.741) (-41.622, 33.954, 38.742) ( 0.00, 0.00, 0.00) +185: 2 ( -0.049, 281.242, -143.091) ( -0.000, 281.292, -143.058) ( 0.24, 0.02, 0.02) +185: bond ( -0.026, 223.722, -177.596) ( 0.000, 223.752, -177.591) ( 0.07, 0.01, 0.00) +185: angle ( -0.016, 0.102, -0.415) ( -0.000, 0.115, -0.410) ( 0.03, 0.14, 0.23) +185: torsion ( -0.005, -0.107, -0.352) ( 0.000, -0.104, -0.338) ( 0.00, 0.03, 0.48) +185: oop ( -0.000, -0.006, -0.013) ( 0.000, -0.004, -0.005) ( 0.00, 0.00, 0.01) +185: vdw ( -0.002, 57.531, 35.285) ( -0.000, 57.532, 35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 ( 15.352, -1.265, -23.223) ( 15.386, -1.280, -23.156) ( 0.22, 1.16, 0.29) -185: bond ( 13.918, -47.527, -68.607) ( 13.946, -47.517, -68.587) ( 0.20, 0.02, 0.03) -185: angle (-38.335, 4.459, -1.411) (-38.321, 4.465, -1.400) ( 0.04, 0.13, 0.81) -185: torsion ( 2.965, 11.890, -8.461) ( 2.966, 11.904, -8.455) ( 0.02, 0.11, 0.07) -185: oop ( 0.050, 0.265, -0.177) ( 0.041, 0.221, -0.147) ( 0.04, 1.17, 0.53) -185: vdw ( 36.754, 29.647, 55.432) ( 36.754, 29.648, 55.433) ( 0.00, 0.00, 0.00) +185: 3 ( -0.049, -281.337, -143.091) ( -0.000, -281.292, -143.058) ( 0.24, 0.02, 0.02) +185: bond ( -0.026, -223.783, -177.596) ( 0.000, -223.752, -177.591) ( 0.07, 0.01, 0.00) +185: angle ( -0.016, -0.129, -0.415) ( -0.000, -0.115, -0.410) ( 0.03, 0.17, 0.23) +185: torsion ( -0.005, 0.101, -0.352) ( -0.000, 0.104, -0.338) ( 0.00, 0.03, 0.48) +185: oop ( -0.000, 0.006, -0.013) ( 0.000, 0.004, -0.005) ( 0.00, 0.00, 0.01) +185: vdw ( -0.002, -57.533, 35.285) ( -0.000, -57.532, 35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 (-40.712, 7.792, 0.007) (-40.667, 7.823, 0.043) ( 0.11, 0.40, 0.03) -185: bond (-109.736, 20.629, 0.231) (-109.709, 20.639, 0.252) ( 0.02, 0.05, 0.48) -185: angle ( 17.485, -3.318, -0.068) ( 17.501, -3.312, -0.059) ( 0.09, 0.20, 0.06) -185: torsion ( -0.039, 0.145, -0.122) ( -0.038, 0.157, -0.115) ( 0.00, 0.17, 0.08) -185: oop ( -0.002, -0.010, 0.005) ( -0.001, -0.008, 0.005) ( 0.00, 0.00, 0.00) -185: vdw ( 51.579, -9.654, -0.040) ( 51.581, -9.653, -0.039) ( 0.00, 0.00, 0.00) +185: 4 (298.150, -97.594, -27.328) (298.201, -97.544, -27.307) ( 0.02, 0.05, 0.08) +185: bond (270.148, -57.277, -74.029) (270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) +181: bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.01, 0.02, 0.01) +181: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) +181: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) +181: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) +181: bond ( 12.173, 6.773, -1.368) ( 12.175, 6.774, -1.368) ( 0.02, 0.01, 0.01) +181: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) +181: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) +181: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) +181: bond (-12.830, -7.728, 1.306) (-12.828, -7.727, 1.306) ( 0.02, 0.01, 0.01) +181: angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) +181: strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) +181: torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.191, 2.279, -2.071) ( 0.191, 2.279, -2.071) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 60 ( 9.776, -8.215, 3.975) ( 9.777, -8.214, 3.976) ( 0.02, 0.02, 0.02) +181: bond ( 11.330, -9.354, 4.398) ( 11.332, -9.353, 4.398) ( 0.01, 0.01, 0.01) +181: angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) +181: strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) +181: torsion ( -0.315, -0.335, 0.099) ( -0.315, -0.335, 0.099) ( 0.00, 0.00, 0.00) +181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.236, 0.937, -0.438) ( -0.236, 0.937, -0.438) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 61 ( -1.361, -1.860, 12.613) ( -1.360, -1.859, 12.616) ( 0.04, 0.04, 0.02) +181: bond ( -1.242, -3.974, 13.096) ( -1.242, -3.974, 13.099) ( 0.01, 0.01, 0.02) +181: angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) +181: strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) +181: torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.075, -0.546, -0.535) ( 0.075, -0.546, -0.535) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 62 ( 9.949, 7.205, -0.655) ( 9.951, 7.206, -0.654) ( 0.02, 0.02, 0.04) +181: bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.01) +181: angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) +185: angle ( -0.641, -0.313, -0.163) ( -0.629, -0.299, -0.154) ( 0.77, 0.44, 0.14) +185: torsion ( -0.291, -0.295, 0.476) ( -0.286, -0.290, 0.487) ( 0.15, 0.16, 0.51) +185: oop ( -0.005, -0.008, 0.016) ( 0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) +185: vdw ( 28.939, -39.700, 46.371) ( 28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 ( 14.400, -3.793, 22.280) ( 14.450, -3.723, 22.291) ( 0.34, 1.86, 0.05) -185: bond ( 29.904, 39.139, 68.212) ( 29.932, 39.148, 68.232) ( 0.09, 0.02, 0.03) -185: angle (-37.521, 9.674, 1.433) (-37.508, 9.680, 1.444) ( 0.03, 0.07, 0.80) -185: torsion ( -1.400, -11.441, 7.947) ( -1.399, -11.427, 7.953) ( 0.03, 0.12, 0.08) -185: oop ( -0.045, -0.241, 0.160) ( -0.037, -0.200, 0.133) ( 0.03, 0.98, 0.42) -185: vdw ( 23.462, -40.924, -55.472) ( 23.462, -40.924, -55.471) ( 0.00, 0.00, 0.00) +185: 5 (-156.771, 186.884, -202.167) (-156.738, 186.928, -202.126) ( 0.02, 0.02, 0.02) +185: bond (-92.784, 168.051, -212.764) (-92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) +185: angle ( -0.061, 0.692, 0.134) ( -0.050, 0.706, 0.143) ( 0.07, 0.99, 0.12) +185: torsion ( 0.267, 0.221, -0.320) ( 0.273, 0.226, -0.310) ( 0.16, 0.11, 0.32) +185: oop ( 0.007, 0.003, -0.009) ( 0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) +185: vdw (-64.201, 17.918, 10.792) (-64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 20.073, 0.769, -14.669) ( 20.113, 0.780, -14.618) ( 0.20, 0.86, 0.34) -185: bond (104.923, 13.970, 49.896) (104.952, 13.980, 49.916) ( 0.03, 0.07, 0.04) -185: angle (-35.503, -6.310, -19.372) (-35.489, -6.305, -19.361) ( 0.04, 0.08, 0.06) -185: torsion ( 1.762, 9.580, -6.418) ( 1.763, 9.594, -6.412) ( 0.02, 0.14, 0.09) -185: oop ( 0.020, 0.108, -0.072) ( 0.017, 0.091, -0.061) ( 0.01, 0.18, 0.08) -185: vdw (-51.130, -16.580, -38.702) (-51.129, -16.579, -38.701) ( 0.00, 0.00, 0.00) +185: 6 (-156.771, -186.980, -202.167) (-156.738, -186.928, -202.126) ( 0.02, 0.03, 0.02) +185: bond (-92.784, -168.105, -212.764) (-92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) +185: angle ( -0.061, -0.721, 0.134) ( -0.050, -0.706, 0.143) ( 0.07, 1.04, 0.12) +185: torsion ( 0.267, -0.231, -0.320) ( 0.273, -0.226, -0.310) ( 0.16, 0.12, 0.32) +185: oop ( 0.007, -0.003, -0.009) ( 0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) +185: vdw (-64.201, -17.920, 10.792) (-64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 ( 35.266, -6.336, -0.207) ( 35.310, -6.298, -0.180) ( 0.12, 0.59, 0.57) -185: bond ( 27.589, -4.880, -0.212) ( 27.616, -4.858, -0.203) ( 0.10, 0.44, 0.17) -185: angle ( 11.180, -2.101, 0.012) ( 11.195, -2.091, 0.018) ( 0.14, 0.46, 0.01) -185: torsion ( -0.002, -0.016, 0.003) ( -0.002, -0.011, 0.015) ( 0.00, 0.01, 0.00) -185: oop ( 0.000, -0.000, -0.001) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.501, 0.661, -0.010) ( -3.500, 0.662, -0.009) ( 0.04, 0.02, 0.00) +185: 7 (-298.242, 97.504, -27.328) (-298.201, 97.544, -27.307) ( 0.01, 0.04, 0.08) +185: bond (-270.205, 57.230, -74.029) (-270.176, 57.253, -74.018) ( 0.01, 0.04, 0.01) +185: angle ( 0.617, 0.285, -0.163) ( 0.629, 0.299, -0.154) ( 0.74, 0.40, 0.14) +185: torsion ( 0.281, 0.285, 0.476) ( 0.286, 0.290, 0.487) ( 0.14, 0.15, 0.51) +185: oop ( 0.005, 0.008, 0.016) ( -0.000, 0.003, 0.007) ( 0.00, 0.00, 0.01) +185: vdw (-28.940, 39.697, 46.371) (-28.940, 39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (-67.073, -4.316, 14.211) (-67.033, -4.278, 14.239) ( 0.06, 0.89, 0.20) -185: bond (-28.824, -42.695, 28.615) (-28.796, -42.676, 28.622) ( 0.10, 0.04, 0.03) -185: angle ( -8.910, -51.456, 31.603) ( -8.899, -51.445, 31.607) ( 0.12, 0.02, 0.01) -185: torsion ( 0.402, 2.129, 3.572) ( 0.402, 2.134, 3.587) ( 0.01, 0.25, 0.41) -185: oop ( -0.001, -0.006, -0.010) ( -0.001, -0.005, -0.008) ( 0.00, 0.00, 0.00) -185: vdw (-29.740, 87.712, -49.570) (-29.740, 87.714, -49.569) ( 0.00, 0.00, 0.00) +185: 8 (-298.242, -97.594, -27.328) (-298.201, -97.544, -27.307) ( 0.01, 0.05, 0.08) +185: bond (-270.205, -57.277, -74.029) (-270.176, -57.253, -74.018) ( 0.01, 0.04, 0.01) +185: angle ( 0.617, -0.313, -0.163) ( 0.629, -0.299, -0.154) ( 0.74, 0.44, 0.14) +185: torsion ( 0.281, -0.295, 0.476) ( 0.286, -0.290, 0.487) ( 0.14, 0.16, 0.51) +185: oop ( 0.005, -0.008, 0.016) ( -0.000, -0.003, 0.007) ( 0.00, 0.00, 0.01) +185: vdw (-28.940, -39.700, 46.371) (-28.940, -39.698, 46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (252.726, 124.577, -102.566) (252.769, 124.618, -102.539) ( 0.02, 0.03, 0.03) -185: bond ( -4.102, -5.208, 3.529) ( -4.072, -5.183, 3.537) ( 0.72, 0.48, 0.24) -185: angle (190.866, 62.770, -58.735) (190.879, 62.781, -58.731) ( 0.01, 0.02, 0.01) -185: torsion ( -0.008, -0.046, -0.082) ( -0.008, -0.041, -0.069) ( 0.00, 0.02, 0.11) -185: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 65.970, 67.061, -47.275) ( 65.971, 67.062, -47.275) ( 0.00, 0.00, 0.00) +185: 9 (186.884, 202.096, 156.695) (186.928, 202.126, 156.738) ( 0.02, 0.02, 0.03) +185: bond (168.051, 212.732, 92.745) (168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) +185: angle ( 0.692, -0.152, 0.038) ( 0.706, -0.143, 0.050) ( 0.99, 0.14, 0.04) +185: torsion ( 0.221, 0.300, -0.279) ( 0.226, 0.310, -0.273) ( 0.11, 0.30, 0.17) +185: oop ( 0.003, 0.008, -0.008) ( -0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 17.918, -10.793, 64.199) ( 17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-228.789, 42.830, 0.196) (-228.758, 42.865, 0.217) ( 0.01, 0.08, 0.40) -185: bond (-23.988, 4.534, -0.038) (-23.972, 4.563, -0.027) ( 0.07, 0.64, 0.04) -185: angle (-243.722, 45.545, 0.214) (-243.707, 45.548, 0.216) ( 0.01, 0.01, 0.03) -185: torsion ( 0.006, 0.031, 0.048) ( 0.006, 0.034, 0.056) ( 0.00, 0.01, 0.04) -185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.002) ( 0.00, 0.00, 0.00) -185: vdw ( 38.914, -7.281, -0.030) ( 38.915, -7.281, -0.030) ( 0.00, 0.00, 0.00) +185: 10 ( 27.266, 298.150, 97.504) ( 27.307, 298.201, 97.544) ( 0.15, 0.02, 0.04) +185: bond ( 74.008, 270.148, 57.230) ( 74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) +185: angle ( 0.145, -0.641, 0.285) ( 0.154, -0.629, 0.299) ( 0.13, 0.77, 0.40) +185: torsion ( -0.498, -0.291, 0.285) ( -0.487, -0.286, 0.290) ( 0.53, 0.15, 0.15) +185: oop ( -0.016, -0.005, 0.008) ( -0.007, 0.000, 0.003) ( 0.02, 0.00, 0.00) +185: vdw (-46.373, 28.939, 39.697) (-46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (190.044, -207.691, 102.032) (190.089, -207.650, 102.060) ( 0.02, 0.02, 0.03) -185: bond ( -2.495, 6.201, -3.435) ( -2.461, 6.222, -3.426) ( 1.33, 0.34, 0.25) -185: angle (155.225, -127.437, 58.396) (155.236, -127.424, 58.400) ( 0.01, 0.01, 0.01) -185: torsion ( -0.012, -0.067, -0.118) ( -0.012, -0.062, -0.105) ( 0.00, 0.03, 0.15) -185: oop ( -0.001, -0.004, -0.006) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) -185: vdw ( 37.327, -86.385, 47.195) ( 37.327, -86.383, 47.195) ( 0.00, 0.00, 0.00) +185: 11 ( 27.266, -298.242, 97.504) ( 27.307, -298.201, 97.544) ( 0.15, 0.01, 0.04) +185: bond ( 74.008, -270.205, 57.230) ( 74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) +185: angle ( 0.145, 0.617, 0.285) ( 0.154, 0.629, 0.299) ( 0.13, 0.74, 0.40) +185: torsion ( -0.498, 0.281, 0.285) ( -0.487, 0.286, 0.290) ( 0.53, 0.14, 0.15) +185: oop ( -0.016, 0.005, 0.008) ( -0.007, -0.000, 0.003) ( 0.02, 0.00, 0.00) +185: vdw (-46.373, -28.940, 39.697) (-46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-60.187, 27.700, -13.820) (-60.146, 27.735, -13.795) ( 0.07, 0.13, 0.18) -185: bond (-10.799, 49.795, -28.441) (-10.771, 49.815, -28.434) ( 0.25, 0.04, 0.03) -185: angle ( 10.364, 51.026, -31.537) ( 10.376, 51.036, -31.533) ( 0.12, 0.02, 0.01) -185: torsion ( -0.390, -2.077, -3.496) ( -0.390, -2.071, -3.481) ( 0.01, 0.25, 0.42) -185: oop ( 0.002, 0.008, 0.013) ( 0.001, 0.007, 0.011) ( 0.00, 0.00, 0.00) -185: vdw (-59.364, -71.052, 49.642) (-59.362, -71.051, 49.643) ( 0.00, 0.00, 0.00) +185: 12 (186.884, -202.167, 156.695) (186.928, -202.126, 156.738) ( 0.02, 0.02, 0.03) +185: bond (168.051, -212.764, 92.745) (168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) +185: angle ( 0.692, 0.134, 0.038) ( 0.706, 0.143, 0.050) ( 0.99, 0.12, 0.04) +185: torsion ( 0.221, -0.320, -0.279) ( 0.226, -0.310, -0.273) ( 0.11, 0.32, 0.17) +185: oop ( 0.003, -0.009, -0.008) ( -0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 17.918, 10.792, 64.199) ( 17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( -0.582, 7.403, -4.825) ( -0.574, 7.413, -4.817) ( 0.48, 0.13, 0.17) -185: bond ( 6.712, 7.382, -5.157) ( 6.717, 7.388, -5.154) ( 0.08, 0.09, 0.06) -185: angle ( -8.182, 5.707, -2.478) ( -8.180, 5.708, -2.478) ( 0.03, 0.02, 0.01) -185: torsion ( -0.038, -0.202, -0.342) ( -0.038, -0.201, -0.338) ( 0.00, 0.03, 0.13) -185: oop ( -0.001, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) -185: vdw ( 0.927, -5.481, 3.157) ( 0.927, -5.481, 3.157) ( 0.01, 0.00, 0.00) +185: 13 (202.096, -156.771, -186.980) (202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) +185: bond (212.732, -92.784, -168.105) (212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) +185: angle ( -0.152, -0.061, -0.721) ( -0.143, -0.050, -0.706) ( 0.14, 0.07, 1.04) +185: torsion ( 0.300, 0.267, -0.231) ( 0.310, 0.273, -0.226) ( 0.30, 0.16, 0.12) +185: oop ( 0.008, 0.007, -0.003) ( 0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) +185: vdw (-10.793, -64.201, -17.920) (-10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-56.958, -6.366, 10.362) (-56.952, -6.354, 10.368) ( 0.01, 0.18, 0.06) -185: bond ( -5.954, 11.782, -6.350) ( -5.952, 11.792, -6.347) ( 0.04, 0.08, 0.05) -185: angle (-53.718, -18.080, 16.780) (-53.714, -18.080, 16.780) ( 0.01, 0.00, 0.00) -185: torsion ( 0.017, 0.088, 0.147) ( 0.017, 0.089, 0.150) ( 0.00, 0.01, 0.04) -185: oop ( 0.000, 0.000, 0.001) ( 0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 2.697, -0.156, -0.215) ( 2.697, -0.156, -0.215) ( 0.00, 0.00, 0.00) +185: 14 (-97.594, 27.266, -298.242) (-97.544, 27.307, -298.201) ( 0.05, 0.15, 0.01) +185: bond (-57.277, 74.008, -270.205) (-57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) +185: angle ( -0.313, 0.145, 0.617) ( -0.299, 0.154, 0.629) ( 0.44, 0.13, 0.74) +185: torsion ( -0.295, -0.498, 0.281) ( -0.290, -0.487, 0.286) ( 0.16, 0.53, 0.14) +185: oop ( -0.008, -0.016, 0.005) ( -0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) +185: vdw (-39.700, -46.373, -28.940) (-39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( -9.625, -15.532, -18.122) ( -9.591, -15.488, -18.101) ( 0.34, 0.28, 0.12) -185: bond (-59.579, -42.061, -79.510) (-59.561, -42.043, -79.491) ( 0.03, 0.04, 0.02) -185: angle ( 48.208, 11.512, 31.711) ( 48.218, 11.520, 31.720) ( 0.02, 0.07, 0.03) -185: torsion ( -3.549, -1.214, 3.285) ( -3.548, -1.211, 3.286) ( 0.03, 0.28, 0.05) -185: oop ( -0.015, -0.082, 0.055) ( -0.013, -0.068, 0.045) ( 0.00, 0.12, 0.05) -185: vdw ( 5.311, 16.313, 26.338) ( 5.312, 16.313, 26.338) ( 0.01, 0.00, 0.00) +185: 15 (202.096, -156.771, 186.884) (202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) +185: bond (212.732, -92.784, 168.051) (212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) +185: angle ( -0.152, -0.061, 0.692) ( -0.143, -0.050, 0.706) ( 0.14, 0.07, 0.99) +185: torsion ( 0.300, 0.267, 0.221) ( 0.310, 0.273, 0.226) ( 0.30, 0.16, 0.11) +185: oop ( 0.008, 0.007, 0.003) ( 0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) +185: vdw (-10.793, -64.201, 17.918) (-10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-58.385, 10.937, 0.090) (-58.367, 10.941, 0.094) ( 0.03, 0.04, 0.04) -185: bond (-50.199, 9.397, 0.031) (-50.181, 9.397, 0.030) ( 0.04, 0.00, 0.00) -185: angle ( 0.005, 0.027, 0.040) ( 0.005, 0.028, 0.044) ( 0.00, 0.00, 0.01) -185: torsion ( -0.003, -0.020, 0.011) ( -0.003, -0.018, 0.012) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( -8.188, 1.535, 0.008) ( -8.188, 1.535, 0.008) ( 0.00, 0.01, 0.00) +185: 16 (-281.337, 143.041, -0.049) (-281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) +185: bond (-223.783, 177.585, -0.026) (-223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) +185: angle ( -0.129, 0.404, -0.016) ( -0.115, 0.410, 0.000) ( 0.17, 0.23, 0.03) +185: torsion ( 0.101, 0.325, -0.005) ( 0.104, 0.338, -0.000) ( 0.03, 0.44, 0.00) +185: oop ( 0.006, 0.012, -0.000) ( 0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) +185: vdw (-57.533, -35.285, -0.002) (-57.532, -35.285, -0.000) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-49.770, 31.442, 33.871) (-49.762, 31.448, 33.884) ( 0.02, 0.02, 0.04) -185: bond (-19.987, 26.705, 34.335) (-19.984, 26.711, 34.344) ( 0.02, 0.02, 0.03) -185: angle ( 8.426, 1.110, 4.041) ( 8.430, 1.110, 4.042) ( 0.05, 0.01, 0.02) -185: torsion ( -0.173, -0.918, 0.610) ( -0.173, -0.915, 0.611) ( 0.00, 0.20, 0.06) -185: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.009, -0.006) ( 0.00, 0.00, 0.00) -185: vdw (-38.038, 4.533, -5.108) (-38.037, 4.533, -5.107) ( 0.00, 0.00, 0.00) +181: strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) +181: torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( -0.402, -1.125, -1.573) ( -0.402, -1.125, -1.573) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: 63 ( -9.227, 7.918, -3.842) ( -9.225, 7.919, -3.841) ( 0.02, 0.02, 0.02) +181: bond (-10.234, 7.920, -2.677) (-10.232, 7.921, -2.677) ( 0.02, 0.01, 0.01) +181: angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) +181: strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) +181: torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) +181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) +181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +181: ok 36 # gradients +182/229 Test #181: test_ffmmff94_3 .................. Passed 256.06 sec +test 186 + Start 186: test_formalcharge_1 + +186: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formalcharge" "1" +186: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +186: Environment variables: +186: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +186: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +186: Test timeout computed to be: 1500 +185: 17 (156.695, -186.980, -202.167) (156.738, -186.928, -202.126) ( 0.03, 0.03, 0.02) +185: bond ( 92.745, -168.105, -212.764) ( 92.764, -168.078, -212.748) ( 0.02, 0.02, 0.01) +185: angle ( 0.038, -0.721, 0.134) ( 0.050, -0.706, 0.143) ( 0.04, 1.04, 0.12) +185: torsion ( -0.279, -0.231, -0.320) ( -0.273, -0.226, -0.310) ( 0.17, 0.12, 0.32) +185: oop ( -0.008, -0.003, -0.009) ( -0.003, 0.001, -0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 64.199, -17.920, 10.792) ( 64.200, -17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 ( -3.379, 17.606, 18.634) ( -3.351, 17.623, 18.673) ( 0.84, 0.10, 0.21) -185: bond (-40.343, 60.834, 79.794) (-40.326, 60.853, 79.813) ( 0.04, 0.03, 0.02) -185: angle ( 40.876, -28.301, -31.675) ( 40.887, -28.294, -31.666) ( 0.03, 0.03, 0.03) -185: torsion ( -2.934, 2.121, -3.092) ( -2.933, 2.124, -3.090) ( 0.05, 0.15, 0.05) -185: oop ( 0.014, 0.074, -0.049) ( 0.011, 0.061, -0.041) ( 0.00, 0.09, 0.04) -185: vdw ( -0.992, -17.122, -26.344) ( -0.991, -17.122, -26.343) ( 0.08, 0.00, 0.00) +185: 18 (-186.980, 202.096, 156.695) (-186.928, 202.126, 156.738) ( 0.03, 0.02, 0.03) +185: bond (-168.105, 212.732, 92.745) (-168.078, 212.748, 92.764) ( 0.02, 0.01, 0.02) +185: angle ( -0.721, -0.152, 0.038) ( -0.706, -0.143, 0.050) ( 1.04, 0.14, 0.04) +185: torsion ( -0.231, 0.300, -0.279) ( -0.226, 0.310, -0.273) ( 0.12, 0.30, 0.17) +185: oop ( -0.003, 0.008, -0.008) ( 0.001, 0.003, -0.003) ( 0.00, 0.00, 0.00) +185: vdw (-17.920, -10.793, 64.199) (-17.919, -10.792, 64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 (-57.727, -11.202, -33.706) (-57.717, -11.194, -33.695) ( 0.02, 0.07, 0.03) -185: bond (-28.238, -17.597, -34.196) (-28.231, -17.594, -34.186) ( 0.02, 0.01, 0.03) -185: angle ( 7.423, -4.071, -4.039) ( 7.426, -4.070, -4.038) ( 0.04, 0.02, 0.02) -185: torsion ( 0.171, 0.926, -0.620) ( 0.171, 0.928, -0.619) ( 0.00, 0.21, 0.06) -185: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.009, 0.006) ( 0.00, 0.00, 0.00) -185: vdw (-37.082, 9.551, 5.142) (-37.081, 9.551, 5.142) ( 0.00, 0.00, 0.00) +185: 19 (-97.594, 27.266, 298.150) (-97.544, 27.307, 298.201) ( 0.05, 0.15, 0.02) +185: bond (-57.277, 74.008, 270.148) (-57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) +185: angle ( -0.313, 0.145, -0.641) ( -0.299, 0.154, -0.629) ( 0.44, 0.13, 0.77) +185: torsion ( -0.295, -0.498, -0.291) ( -0.290, -0.487, -0.286) ( 0.16, 0.53, 0.15) +185: oop ( -0.008, -0.016, -0.005) ( -0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) +185: vdw (-39.700, -46.373, 28.939) (-39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( -3.086, -6.733, 4.771) ( -3.080, -6.722, 4.778) ( 0.18, 0.17, 0.14) -185: bond ( 3.610, -9.358, 5.158) ( 3.612, -9.348, 5.162) ( 0.04, 0.11, 0.06) -185: angle ( -9.573, -2.338, 2.462) ( -9.570, -2.338, 2.462) ( 0.04, 0.01, 0.01) -185: torsion ( 0.035, 0.184, 0.307) ( 0.035, 0.185, 0.311) ( 0.00, 0.02, 0.12) -185: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) -185: vdw ( 2.842, 4.777, -3.160) ( 2.842, 4.777, -3.160) ( 0.01, 0.00, 0.00) +185: 20 ( 97.504, 27.266, -298.242) ( 97.544, 27.307, -298.201) ( 0.04, 0.15, 0.01) +185: bond ( 57.230, 74.008, -270.205) ( 57.253, 74.018, -270.176) ( 0.04, 0.01, 0.01) +185: angle ( 0.285, 0.145, 0.617) ( 0.299, 0.154, 0.629) ( 0.40, 0.13, 0.74) +185: torsion ( 0.285, -0.498, 0.281) ( 0.290, -0.487, 0.286) ( 0.15, 0.53, 0.14) +185: oop ( 0.008, -0.016, 0.005) ( 0.003, -0.007, -0.000) ( 0.00, 0.02, 0.00) +185: vdw ( 39.697, -46.373, -28.940) ( 39.698, -46.372, -28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (-50.786, 26.653, -10.315) (-50.777, 26.662, -10.309) ( 0.02, 0.03, 0.06) -185: bond ( -9.730, -8.776, 6.304) ( -9.723, -8.770, 6.307) ( 0.07, 0.06, 0.05) -185: angle (-43.615, 36.322, -16.724) (-43.613, 36.324, -16.723) ( 0.01, 0.01, 0.00) -185: torsion ( -0.012, -0.064, -0.108) ( -0.012, -0.063, -0.105) ( 0.00, 0.01, 0.03) -185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) -185: vdw ( 2.571, -0.830, 0.211) ( 2.571, -0.830, 0.211) ( 0.00, 0.00, 0.00) +185: 21 (156.695, 186.884, -202.167) (156.738, 186.928, -202.126) ( 0.03, 0.02, 0.02) +185: bond ( 92.745, 168.051, -212.764) ( 92.764, 168.078, -212.748) ( 0.02, 0.02, 0.01) +185: angle ( 0.038, 0.692, 0.134) ( 0.050, 0.706, 0.143) ( 0.04, 0.99, 0.12) +185: torsion ( -0.279, 0.221, -0.320) ( -0.273, 0.226, -0.310) ( 0.17, 0.11, 0.32) +185: oop ( -0.008, 0.003, -0.009) ( -0.003, -0.001, -0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 64.199, 17.918, 10.792) ( 64.200, 17.919, 10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 ( 18.552, -36.973, 15.506) ( 18.557, -36.964, 15.511) ( 0.03, 0.02, 0.04) -185: bond ( 19.795, -29.611, 20.399) ( 19.798, -29.604, 20.402) ( 0.02, 0.02, 0.02) -185: angle ( 2.872, -9.105, -16.001) ( 2.874, -9.104, -15.999) ( 0.06, 0.02, 0.01) -185: torsion ( -4.473, -0.508, 3.603) ( -4.472, -0.508, 3.603) ( 0.01, 0.00, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.357, 2.251, 7.504) ( 0.357, 2.251, 7.504) ( 0.00, 0.00, 0.00) +185: 22 (143.041, -0.049, 281.242) (143.058, 0.000, 281.292) ( 0.01, 0.24, 0.02) +185: bond (177.585, -0.026, 223.722) (177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) +185: angle ( 0.404, -0.016, 0.102) ( 0.410, -0.000, 0.115) ( 0.23, 0.03, 0.14) +185: torsion ( 0.325, -0.005, -0.107) ( 0.338, 0.000, -0.104) ( 0.44, 0.00, 0.03) +185: oop ( 0.012, -0.000, -0.006) ( 0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) +185: vdw (-35.285, -0.002, 57.531) (-35.285, 0.000, 57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 ( 36.577, 15.060, -24.810) ( 36.584, 15.067, -24.806) ( 0.02, 0.05, 0.02) -185: bond ( 27.162, 26.884, -15.139) ( 27.168, 26.890, -15.137) ( 0.02, 0.02, 0.01) -185: angle ( 2.427, -9.455, -12.439) ( 2.428, -9.453, -12.436) ( 0.05, 0.01, 0.02) -185: torsion ( 6.153, -6.780, -0.999) ( 6.153, -6.779, -0.999) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.835, 4.410, 3.766) ( 0.835, 4.410, 3.766) ( 0.00, 0.00, 0.00) +185: 23 (202.096, 156.695, -186.980) (202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) +185: bond (212.732, 92.745, -168.105) (212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) +185: angle ( -0.152, 0.038, -0.721) ( -0.143, 0.050, -0.706) ( 0.14, 0.04, 1.04) +186: # Testing molecular formal charges... +185: torsion ( 0.300, -0.279, -0.231) ( 0.310, -0.273, -0.226) ( 0.30, 0.17, 0.12) +185: oop ( 0.008, -0.008, -0.003) ( 0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) +185: vdw (-10.793, 64.199, -17.920) (-10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-11.279, 28.142, 28.721) (-11.271, 28.148, 28.729) ( 0.06, 0.02, 0.03) -185: bond (-22.714, 19.690, 26.873) (-22.710, 19.693, 26.879) ( 0.02, 0.02, 0.02) -183: 1 (-94.849, 134.077, -232.261) (-94.840, 134.085, -232.257) ( 0.01, 0.01, 0.00) -183: bond (-98.615, 139.541, -241.698) (-98.607, 139.548, -241.694) ( 0.01, 0.01, 0.00) -183: angle (-17.077, 24.042, -41.606) (-17.076, 24.043, -41.605) ( 0.01, 0.00, 0.00) -183: strbnd ( 20.845, -29.505, 51.044) ( 20.845, -29.506, 51.044) ( 0.00, 0.00, 0.00) -183: torsion ( -0.002, -0.001, -0.002) ( -0.002, -0.001, -0.002) ( 0.00, 0.00, 0.00) +185: 24 (-27.328, -298.242, 97.504) (-27.307, -298.201, 97.544) ( 0.08, 0.01, 0.04) +185: bond (-74.029, -270.205, 57.230) (-74.018, -270.176, 57.253) ( 0.01, 0.01, 0.04) +185: angle ( -0.163, 0.617, 0.285) ( -0.154, 0.629, 0.299) ( 0.14, 0.74, 0.40) +185: torsion ( 0.476, 0.281, 0.285) ( 0.487, 0.286, 0.290) ( 0.51, 0.14, 0.15) +185: oop ( 0.016, 0.005, 0.008) ( 0.007, -0.000, 0.003) ( 0.01, 0.00, 0.00) +185: vdw ( 46.371, -28.940, 39.697) ( 46.372, -28.940, 39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 (-97.594, -27.328, -298.242) (-97.544, -27.307, -298.201) ( 0.05, 0.08, 0.01) +185: bond (-57.277, -74.029, -270.205) (-57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) +185: angle ( -0.313, -0.163, 0.617) ( -0.299, -0.154, 0.629) ( 0.44, 0.14, 0.74) +185: torsion ( -0.295, 0.476, 0.281) ( -0.290, 0.487, 0.286) ( 0.16, 0.51, 0.14) +185: oop ( -0.008, 0.016, 0.005) ( -0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) +185: vdw (-39.700, 46.371, -28.940) (-39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (-186.980, -202.167, 156.695) (-186.928, -202.126, 156.738) ( 0.03, 0.02, 0.03) +185: bond (-168.105, -212.764, 92.745) (-168.078, -212.748, 92.764) ( 0.02, 0.01, 0.02) +185: angle ( -0.721, 0.134, 0.038) ( -0.706, 0.143, 0.050) ( 1.04, 0.12, 0.04) +185: torsion ( -0.231, -0.320, -0.279) ( -0.226, -0.310, -0.273) ( 0.12, 0.32, 0.17) +185: oop ( -0.003, -0.009, -0.008) ( 0.001, -0.003, -0.003) ( 0.00, 0.00, 0.00) +185: vdw (-17.920, 10.792, 64.199) (-17.919, 10.792, 64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (202.096, 156.695, 186.884) (202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) +185: bond (212.732, 92.745, 168.051) (212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) +185: angle ( -0.152, 0.038, 0.692) ( -0.143, 0.050, 0.706) ( 0.14, 0.04, 0.99) +185: torsion ( 0.300, -0.279, 0.221) ( 0.310, -0.273, 0.226) ( 0.30, 0.17, 0.11) +185: oop ( 0.008, -0.008, 0.003) ( 0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) +185: vdw (-10.793, 64.199, 17.918) (-10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (-281.337, -143.091, -0.049) (-281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) +185: bond (-223.783, -177.596, -0.026) (-223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) +185: angle ( -0.129, -0.415, -0.016) ( -0.115, -0.410, 0.000) ( 0.17, 0.23, 0.03) +185: torsion ( 0.101, -0.352, -0.005) ( 0.104, -0.338, -0.000) ( 0.03, 0.48, 0.00) +185: oop ( 0.006, -0.013, -0.000) ( 0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) +185: vdw (-57.533, 35.285, -0.002) (-57.532, 35.285, -0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( 97.504, -27.328, -298.242) ( 97.544, -27.307, -298.201) ( 0.04, 0.08, 0.01) +185: bond ( 57.230, -74.029, -270.205) ( 57.253, -74.018, -270.176) ( 0.04, 0.01, 0.01) +185: angle ( 0.285, -0.163, 0.617) ( 0.299, -0.154, 0.629) ( 0.40, 0.14, 0.74) +185: torsion ( 0.285, 0.476, 0.281) ( 0.290, 0.487, 0.286) ( 0.15, 0.51, 0.14) +185: oop ( 0.008, 0.016, 0.005) ( 0.003, 0.007, -0.000) ( 0.00, 0.01, 0.00) +185: vdw ( 39.697, 46.371, -28.940) ( 39.698, 46.372, -28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (281.242, 143.041, -0.049) (281.292, 143.058, 0.000) ( 0.02, 0.01, 0.24) +185: bond (223.722, 177.585, -0.026) (223.752, 177.591, 0.000) ( 0.01, 0.00, 0.07) +185: angle ( 0.102, 0.404, -0.016) ( 0.115, 0.410, 0.000) ( 0.14, 0.23, 0.03) +185: torsion ( -0.107, 0.325, -0.005) ( -0.104, 0.338, 0.000) ( 0.03, 0.44, 0.00) +185: oop ( -0.006, 0.012, -0.000) ( -0.004, 0.005, 0.000) ( 0.00, 0.01, 0.00) +185: vdw ( 57.531, -35.285, -0.002) ( 57.532, -35.285, 0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (143.041, -0.049, -281.337) (143.058, 0.000, -281.292) ( 0.01, 0.24, 0.02) +185: bond (177.585, -0.026, -223.783) (177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) +185: angle ( 0.404, -0.016, -0.129) ( 0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) +185: torsion ( 0.325, -0.005, 0.101) ( 0.338, 0.000, 0.104) ( 0.44, 0.00, 0.03) +185: oop ( 0.012, -0.000, 0.006) ( 0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) +185: vdw (-35.285, -0.002, -57.533) (-35.285, -0.000, -57.532) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 (-27.328, 298.150, 97.504) (-27.307, 298.201, 97.544) ( 0.08, 0.02, 0.04) +185: bond (-74.029, 270.148, 57.230) (-74.018, 270.176, 57.253) ( 0.01, 0.01, 0.04) +185: angle ( -0.163, -0.641, 0.285) ( -0.154, -0.629, 0.299) ( 0.14, 0.77, 0.40) +185: torsion ( 0.476, -0.291, 0.285) ( 0.487, -0.286, 0.290) ( 0.51, 0.15, 0.15) +185: oop ( 0.016, -0.005, 0.008) ( 0.007, 0.000, 0.003) ( 0.01, 0.00, 0.00) +185: vdw ( 46.371, 28.939, 39.697) ( 46.372, 28.940, 39.698) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 (-97.594, -27.328, 298.150) (-97.544, -27.307, 298.201) ( 0.05, 0.08, 0.02) +185: bond (-57.277, -74.029, 270.148) (-57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) +185: angle ( -0.313, -0.163, -0.641) ( -0.299, -0.154, -0.629) ( 0.44, 0.14, 0.77) +185: torsion ( -0.295, 0.476, -0.291) ( -0.290, 0.487, -0.286) ( 0.16, 0.51, 0.15) +185: oop ( -0.008, 0.016, -0.005) ( -0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) +185: vdw (-39.700, 46.371, 28.939) (-39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 (281.242, -143.091, -0.049) (281.292, -143.058, 0.000) ( 0.02, 0.02, 0.24) +185: bond (223.722, -177.596, -0.026) (223.752, -177.591, 0.000) ( 0.01, 0.00, 0.07) +185: angle ( 0.102, -0.415, -0.016) ( 0.115, -0.410, 0.000) ( 0.14, 0.23, 0.03) +185: torsion ( -0.107, -0.352, -0.005) ( -0.104, -0.338, 0.000) ( 0.03, 0.48, 0.00) +185: oop ( -0.006, -0.013, -0.000) ( -0.004, -0.005, 0.000) ( 0.00, 0.01, 0.00) +185: vdw ( 57.531, 35.285, -0.002) ( 57.532, 35.285, 0.000) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 (-202.167, 156.695, -186.980) (-202.126, 156.738, -186.928) ( 0.02, 0.03, 0.03) +185: bond (-212.764, 92.745, -168.105) (-212.748, 92.764, -168.078) ( 0.01, 0.02, 0.02) +185: angle ( 0.134, 0.038, -0.721) ( 0.143, 0.050, -0.706) ( 0.12, 0.04, 1.04) +185: torsion ( -0.320, -0.279, -0.231) ( -0.310, -0.273, -0.226) ( 0.32, 0.17, 0.12) +185: oop ( -0.009, -0.008, -0.003) ( -0.003, -0.003, 0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 10.792, 64.199, -17.920) ( 10.792, 64.200, -17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 (-202.167, 156.695, 186.884) (-202.126, 156.738, 186.928) ( 0.02, 0.03, 0.02) +185: bond (-212.764, 92.745, 168.051) (-212.748, 92.764, 168.078) ( 0.01, 0.02, 0.02) +185: angle ( 0.134, 0.038, 0.692) ( 0.143, 0.050, 0.706) ( 0.12, 0.04, 0.99) +185: torsion ( -0.320, -0.279, 0.221) ( -0.310, -0.273, 0.226) ( 0.32, 0.17, 0.11) +185: oop ( -0.009, -0.008, 0.003) ( -0.003, -0.003, -0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 10.792, 64.199, 17.918) ( 10.792, 64.200, 17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 (-143.091, -0.049, 281.242) (-143.058, -0.000, 281.292) ( 0.02, 0.24, 0.02) +185: bond (-177.596, -0.026, 223.722) (-177.591, 0.000, 223.752) ( 0.00, 0.07, 0.01) +185: angle ( -0.415, -0.016, 0.102) ( -0.410, 0.000, 0.115) ( 0.23, 0.03, 0.14) +185: torsion ( -0.352, -0.005, -0.107) ( -0.338, 0.000, -0.104) ( 0.48, 0.00, 0.03) +185: oop ( -0.013, -0.000, -0.006) ( -0.005, 0.000, -0.004) ( 0.01, 0.00, 0.00) +185: vdw ( 35.285, -0.002, 57.531) ( 35.285, -0.000, 57.532) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 (-202.167, -156.771, -186.980) (-202.126, -156.738, -186.928) ( 0.02, 0.02, 0.03) +185: bond (-212.764, -92.784, -168.105) (-212.748, -92.764, -168.078) ( 0.01, 0.02, 0.02) +185: angle ( 0.134, -0.061, -0.721) ( 0.143, -0.050, -0.706) ( 0.12, 0.07, 1.04) +185: torsion ( -0.320, 0.267, -0.231) ( -0.310, 0.273, -0.226) ( 0.32, 0.16, 0.12) +185: oop ( -0.009, 0.007, -0.003) ( -0.003, 0.003, 0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 10.792, -64.201, -17.920) ( 10.792, -64.200, -17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 39 (-202.167, -156.771, 186.884) (-202.126, -156.738, 186.928) ( 0.02, 0.02, 0.02) +185: bond (-212.764, -92.784, 168.051) (-212.748, -92.764, 168.078) ( 0.01, 0.02, 0.02) +185: angle ( 0.134, -0.061, 0.692) ( 0.143, -0.050, 0.706) ( 0.12, 0.07, 0.99) +185: torsion ( -0.320, 0.267, 0.221) ( -0.310, 0.273, 0.226) ( 0.32, 0.16, 0.11) +185: oop ( -0.009, 0.007, 0.003) ( -0.003, 0.003, -0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 10.792, -64.201, 17.918) ( 10.792, -64.200, 17.919) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 40 ( 97.504, -27.328, 298.150) ( 97.544, -27.307, 298.201) ( 0.04, 0.08, 0.02) +185: bond ( 57.230, -74.029, 270.148) ( 57.253, -74.018, 270.176) ( 0.04, 0.01, 0.01) +185: angle ( 0.285, -0.163, -0.641) ( 0.299, -0.154, -0.629) ( 0.40, 0.14, 0.77) +185: torsion ( 0.285, 0.476, -0.291) ( 0.290, 0.487, -0.286) ( 0.15, 0.51, 0.15) +185: oop ( 0.008, 0.016, -0.005) ( 0.003, 0.007, 0.000) ( 0.00, 0.01, 0.00) +185: vdw ( 39.697, 46.371, 28.939) ( 39.698, 46.372, 28.940) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 41 (-186.980, -202.167, -156.771) (-186.928, -202.126, -156.738) ( 0.03, 0.02, 0.02) +185: bond (-168.105, -212.764, -92.784) (-168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) +185: angle ( -0.721, 0.134, -0.061) ( -0.706, 0.143, -0.050) ( 1.04, 0.12, 0.07) +185: torsion ( -0.231, -0.320, 0.267) ( -0.226, -0.310, 0.273) ( 0.12, 0.32, 0.16) +185: oop ( -0.003, -0.009, 0.007) ( 0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) +185: vdw (-17.920, 10.792, -64.201) (-17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 42 (-298.242, 97.504, 27.266) (-298.201, 97.544, 27.307) ( 0.01, 0.04, 0.15) +185: bond (-270.205, 57.230, 74.008) (-270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) +185: angle ( 0.617, 0.285, 0.145) ( 0.629, 0.299, 0.154) ( 0.74, 0.40, 0.13) +183: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) +183: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) +183: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 2 (267.229, 1.097, -1.985) (267.239, 1.101, -1.981) ( 0.00, 0.37, 0.20) -183: bond (324.092, 0.002, 0.003) (324.102, 0.005, 0.006) ( 0.00, 0.00, 0.00) -183: angle ( -7.067, -9.049, 15.613) ( -7.066, -9.047, 15.614) ( 0.02, 0.02, 0.01) -183: strbnd (-54.347, 8.796, -15.254) (-54.349, 8.796, -15.255) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.001, -0.000) ( 0.000, 0.001, -0.000) ( 0.00, 0.00, 0.00) +183: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) +183: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) +183: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) +183: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) +183: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.551, 1.346, -2.346) ( 4.551, 1.346, -2.346) ( 0.00, 0.00, 0.00) +183: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 (-92.994, -251.370, -1.993) (-92.989, -251.361, -1.989) ( 0.01, 0.00, 0.20) -183: bond (-108.221, -305.529, -0.016) (-108.218, -305.520, -0.013) ( 0.00, 0.00, 0.00) -183: angle ( 10.871, 3.619, 15.618) ( 10.872, 3.621, 15.619) ( 0.01, 0.04, 0.01) -183: strbnd ( 9.840, 54.186, -15.254) ( 9.840, 54.184, -15.254) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.000, 0.003) ( 0.001, -0.000, 0.003) ( 0.00, 0.00, 0.00) +183: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) +183: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) +183: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) +183: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) +183: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.484, -3.646, -2.343) ( -5.484, -3.646, -2.343) ( 0.00, 0.00, 0.00) +183: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 (-92.879, 127.455, 216.653) (-92.874, 127.461, 216.661) ( 0.01, 0.00, 0.00) -183: bond (-107.982, 152.791, 264.561) (-107.978, 152.795, 264.568) ( 0.00, 0.00, 0.00) -183: angle ( 10.825, -15.317, 4.617) ( 10.827, -15.315, 4.619) ( 0.01, 0.01, 0.03) -183: strbnd ( 9.798, -13.878, -54.515) ( 9.798, -13.878, -54.516) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) +183: 26 ( 1.702, -0.982, 0.019) ( 1.706, -0.964, 0.099) ( 0.20, 1.69, 0.15) +183: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) +183: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) +183: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) +183: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) +183: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) +183: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) +183: electro ( -0.155, 0.173, 0.037) ( -0.155, 0.173, 0.037) ( 0.00, 0.00, 0.00) +183: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) +183: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) +183: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) +183: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) +183: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.520, 3.858, 1.991) ( -5.520, 3.858, 1.991) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 ( 14.020, 33.684, -0.046) ( 14.021, 33.686, -0.046) ( 0.01, 0.01, 0.00) -183: bond ( -9.351, 26.406, -0.000) ( -9.351, 26.409, 0.000) ( 0.00, 0.01, 0.00) -183: angle ( 2.316, 0.820, -0.007) ( 2.316, 0.820, -0.006) ( 0.02, 0.00, 0.00) -183: strbnd ( 13.869, 5.072, 0.000) ( 13.869, 5.072, 0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 28 ( 2.639, -0.334, -0.722) ( 2.643, -0.333, -0.718) ( 0.16, 0.06, 0.35) +183: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) +183: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) +183: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) +183: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.187, 1.385, -0.040) ( 7.187, 1.385, -0.040) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 6 ( 7.090, -16.075, 27.884) ( 7.091, -16.074, 27.886) ( 0.01, 0.01, 0.01) -183: bond ( -9.334, -13.210, 22.872) ( -9.334, -13.209, 22.874) ( 0.00, 0.01, 0.01) -183: angle ( 2.371, -0.399, 0.737) ( 2.371, -0.398, 0.737) ( 0.02, 0.01, 0.01) -183: strbnd ( 13.871, -2.534, 4.389) ( 13.871, -2.534, 4.389) ( 0.00, 0.00, 0.00) -185: angle (-25.556, -5.794, -17.347) (-25.554, -5.793, -17.346) ( 0.01, 0.03, 0.01) -185: torsion ( 0.856, 6.699, -4.185) ( 0.856, 6.700, -4.185) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 36.135, 7.547, 23.381) ( 36.136, 7.547, 23.381) ( 0.00, 0.00, 0.00) -185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 ( 30.867, 27.740, -15.486) ( 30.875, 27.745, -15.480) ( 0.03, 0.02, 0.04) -185: bond ( 29.150, 20.548, -20.555) ( 29.157, 20.551, -20.551) ( 0.02, 0.02, 0.02) -185: angle ( 5.951, 7.443, 15.888) ( 5.952, 7.445, 15.890) ( 0.02, 0.03, 0.01) -185: torsion ( -3.753, 1.953, -3.371) ( -3.753, 1.953, -3.371) ( 0.01, 0.01, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.482, -2.204, -7.448) ( -0.482, -2.204, -7.448) ( 0.00, 0.00, 0.00) +183: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) +185: torsion ( 0.281, 0.285, -0.498) ( 0.286, 0.290, -0.487) ( 0.14, 0.15, 0.53) +185: oop ( 0.005, 0.008, -0.016) ( -0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) +185: vdw (-28.940, 39.697, -46.373) (-28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-20.778, -21.871, -28.929) (-20.769, -21.868, -28.921) ( 0.04, 0.02, 0.03) -185: bond (-28.443, -10.256, -26.879) (-28.436, -10.256, -26.873) ( 0.02, 0.01, 0.02) -185: angle (-21.731, 14.745, 17.364) (-21.729, 14.747, 17.365) ( 0.01, 0.01, 0.01) -185: torsion ( -1.517, -6.225, 3.980) ( -1.517, -6.224, 3.980) ( 0.00, 0.01, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 30.913, -20.135, -23.394) ( 30.913, -20.135, -23.394) ( 0.00, 0.00, 0.00) +185: 43 (186.884, -202.167, -156.771) (186.928, -202.126, -156.738) ( 0.02, 0.02, 0.02) +185: bond (168.051, -212.764, -92.784) (168.078, -212.748, -92.764) ( 0.02, 0.01, 0.02) +185: angle ( 0.692, 0.134, -0.061) ( 0.706, 0.143, -0.050) ( 0.99, 0.12, 0.07) +185: torsion ( 0.221, -0.320, 0.267) ( 0.226, -0.310, 0.273) ( 0.11, 0.32, 0.16) +185: oop ( 0.003, -0.009, 0.007) ( -0.001, -0.003, 0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 17.918, 10.792, -64.201) ( 17.919, 10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 ( 28.514, -27.461, 24.727) ( 28.519, -27.450, 24.731) ( 0.01, 0.04, 0.02) -185: bond ( 15.752, -34.951, 15.142) ( 15.753, -34.941, 15.143) ( 0.01, 0.03, 0.01) -185: angle ( 5.736, 7.985, 12.454) ( 5.737, 7.985, 12.456) ( 0.03, 0.01, 0.02) -185: torsion ( 7.864, 3.952, 0.936) ( 7.865, 3.952, 0.936) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.837, -4.447, -3.804) ( -0.837, -4.446, -3.804) ( 0.00, 0.00, 0.00) +185: 44 ( 27.266, 298.150, -97.594) ( 27.307, 298.201, -97.544) ( 0.15, 0.02, 0.05) +185: bond ( 74.008, 270.148, -57.277) ( 74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) +185: angle ( 0.145, -0.641, -0.313) ( 0.154, -0.629, -0.299) ( 0.13, 0.77, 0.44) +185: torsion ( -0.498, -0.291, -0.295) ( -0.487, -0.286, -0.290) ( 0.53, 0.15, 0.16) +185: oop ( -0.016, -0.005, -0.008) ( -0.007, 0.000, -0.003) ( 0.02, 0.00, 0.00) +185: vdw (-46.373, 28.939, -39.700) (-46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 34 # gradients -185: ok 35 # energy -185: -185: V A L I D A T E G R A D I E N T S -185: -185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -185: ---------------------------------------------------------------------------------------- -185: 1 (-90.675, -167.099, -64.344) (-87.455, -178.051, -63.759) ( 3.55, 6.55, 0.91) -185: bond (-33.270, -17.000, -46.382) (-33.242, -16.994, -46.354) ( 0.08, 0.04, 0.06) -185: angle (-62.913, -173.302, -32.437) (-62.903, -173.290, -32.425) ( 0.02, 0.01, 0.03) -185: torsion ( 6.086, -15.462, 0.527) ( 6.087, -15.461, 0.527) ( 0.01, 0.01, 0.01) -185: oop ( -8.054, 28.772, -1.032) ( -4.873, 17.801, -0.487) (39.50, 38.13, 52.84) -185: vdw ( 7.475, 9.893, 14.979) ( 7.476, 9.893, 14.979) ( 0.00, 0.00, 0.00) +185: 45 (-27.328, 298.150, -97.594) (-27.307, 298.201, -97.544) ( 0.08, 0.02, 0.05) +185: bond (-74.029, 270.148, -57.277) (-74.018, 270.176, -57.253) ( 0.01, 0.01, 0.04) +185: angle ( -0.163, -0.641, -0.313) ( -0.154, -0.629, -0.299) ( 0.14, 0.77, 0.44) +185: torsion ( 0.476, -0.291, -0.295) ( 0.487, -0.286, -0.290) ( 0.51, 0.15, 0.16) +185: oop ( 0.016, -0.005, -0.008) ( 0.007, 0.000, -0.003) ( 0.01, 0.00, 0.00) +185: vdw ( 46.371, 28.939, -39.700) ( 46.372, 28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 2 (-103.146, 41.250, 84.469) (-103.105, 45.401, 84.027) ( 0.04, 10.06, 0.52) -185: bond (-30.404, -27.951, -31.777) (-30.376, -27.932, -31.758) ( 0.09, 0.07, 0.06) -185: angle (-31.174, 77.031, 52.648) (-31.161, 77.043, 52.663) ( 0.04, 0.02, 0.03) -185: torsion ( -4.894, 4.019, 4.600) ( -4.893, 4.020, 4.601) ( 0.02, 0.03, 0.02) -185: oop ( -0.033, -10.860, 1.008) ( -0.033, -6.741, 0.530) ( 0.00, 37.93, 47.45) -185: vdw (-36.642, -0.989, 57.990) (-36.641, -0.988, 57.991) ( 0.00, 0.01, 0.00) +185: 46 ( 27.266, -298.242, -97.594) ( 27.307, -298.201, -97.544) ( 0.15, 0.01, 0.05) +185: bond ( 74.008, -270.205, -57.277) ( 74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) +185: angle ( 0.145, 0.617, -0.313) ( 0.154, 0.629, -0.299) ( 0.13, 0.74, 0.44) +185: torsion ( -0.498, 0.281, -0.295) ( -0.487, 0.286, -0.290) ( 0.53, 0.14, 0.16) +185: oop ( -0.016, 0.005, -0.008) ( -0.007, -0.000, -0.003) ( 0.02, 0.00, 0.00) +185: vdw (-46.373, -28.940, -39.700) (-46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 3 (-62.268, -66.625, 80.948) (-60.276, -70.837, 80.021) ( 3.20, 6.32, 1.15) -185: bond ( 20.613, 26.346, 38.389) ( 20.632, 26.366, 38.415) ( 0.09, 0.08, 0.07) -185: angle (-17.393, -79.455, -0.302) (-17.378, -79.443, -0.289) ( 0.08, 0.02, 0.39) -185: torsion ( -4.249, -5.163, 1.764) ( -4.248, -5.162, 1.765) ( 0.03, 0.03, 0.04) -185: oop ( -4.557, 10.144, 2.339) ( -2.602, 5.897, 1.371) (42.91, 41.86, 41.37) -185: vdw (-56.682, -18.496, 38.758) (-56.680, -18.496, 38.759) ( 0.00, 0.00, 0.00) +185: 47 (-156.771, -186.980, 202.096) (-156.738, -186.928, 202.126) ( 0.02, 0.03, 0.02) +185: bond (-92.784, -168.105, 212.732) (-92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) +185: angle ( -0.061, -0.721, -0.152) ( -0.050, -0.706, -0.143) ( 0.07, 1.04, 0.14) +185: torsion ( 0.267, -0.231, 0.300) ( 0.273, -0.226, 0.310) ( 0.16, 0.12, 0.30) +185: oop ( 0.007, -0.003, 0.008) ( 0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) +185: vdw (-64.201, -17.920, -10.793) (-64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 4 ( -5.276, 111.452, 24.795) ( -9.577, 124.457, 23.520) (81.52, 11.67, 5.14) -185: bond ( 5.718, -13.679, 1.610) ( 5.745, -13.670, 1.639) ( 0.49, 0.07, 1.86) -185: angle ( -4.728, 149.502, 36.591) ( -4.717, 149.515, 36.602) ( 0.23, 0.01, 0.03) -185: torsion ( -4.261, 13.887, -0.390) ( -4.260, 13.888, -0.390) ( 0.01, 0.01, 0.01) -185: oop ( 10.173, -30.870, 2.958) ( 5.833, -17.888, 1.640) (42.67, 42.05, 44.54) -185: vdw (-12.177, -7.388, -15.973) (-12.177, -7.388, -15.972) ( 0.00, 0.00, 0.00) +185: 48 (-143.091, -0.049, -281.337) (-143.058, -0.000, -281.292) ( 0.02, 0.24, 0.02) +185: bond (-177.596, -0.026, -223.783) (-177.591, 0.000, -223.752) ( 0.00, 0.07, 0.01) +185: angle ( -0.415, -0.016, -0.129) ( -0.410, 0.000, -0.115) ( 0.23, 0.03, 0.17) +185: torsion ( -0.352, -0.005, 0.101) ( -0.338, -0.000, 0.104) ( 0.48, 0.00, 0.03) +185: oop ( -0.013, -0.000, 0.006) ( -0.005, -0.000, 0.004) ( 0.01, 0.00, 0.00) +186: ok 1 +186: 1..1 +183/229 Test #186: test_formalcharge_1 .............. Passed 0.76 sec +test 187 + Start 187: test_format_1 + +187: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "format" "1" +187: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +187: Environment variables: +187: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +187: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +187: Test timeout computed to be: 1500 +185: vdw ( 35.285, -0.002, -57.533) ( 35.285, 0.000, -57.532) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 5 (102.097, -25.297, -59.457) (102.166, -29.987, -58.713) ( 0.07, 18.54, 1.25) -185: bond ( 25.868, 27.546, 31.723) ( 25.896, 27.565, 31.742) ( 0.11, 0.07, 0.06) -185: angle ( 24.790, -68.458, -33.211) ( 24.803, -68.446, -33.196) ( 0.05, 0.02, 0.05) -185: torsion ( 3.373, -3.168, -4.940) ( 3.374, -3.167, -4.939) ( 0.03, 0.04, 0.02) -185: oop ( -0.050, 11.256, -1.573) ( -0.023, 6.533, -0.866) ( 0.14, 41.96, 44.95) -185: vdw ( 48.115, 7.528, -51.455) ( 48.116, 7.528, -51.453) ( 0.00, 0.00, 0.00) +185: 49 ( 97.504, 27.266, 298.150) ( 97.544, 27.307, 298.201) ( 0.04, 0.15, 0.02) +185: bond ( 57.230, 74.008, 270.148) ( 57.253, 74.018, 270.176) ( 0.04, 0.01, 0.01) +185: angle ( 0.285, 0.145, -0.641) ( 0.299, 0.154, -0.629) ( 0.40, 0.13, 0.77) +185: torsion ( 0.285, -0.498, -0.291) ( 0.290, -0.487, -0.286) ( 0.15, 0.53, 0.15) +185: oop ( 0.008, -0.016, -0.005) ( 0.003, -0.007, 0.000) ( 0.00, 0.02, 0.00) +185: vdw ( 39.697, -46.373, 28.939) ( 39.698, -46.372, 28.940) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 6 ( 79.570, 81.165, -78.597) ( 78.042, 84.901, -77.656) ( 1.92, 4.60, 1.20) -185: bond (-19.273, -25.557, -37.733) (-19.254, -25.537, -37.706) ( 0.10, 0.08, 0.07) -185: angle ( 29.490, 90.204, -7.490) ( 29.505, 90.216, -7.477) ( 0.05, 0.01, 0.17) -185: torsion ( 3.940, 6.176, -2.944) ( 3.941, 6.178, -2.943) ( 0.03, 0.02, 0.02) -185: oop ( 3.919, -9.828, -2.445) ( 2.355, -6.125, -1.545) (39.91, 37.67, 36.82) -185: vdw ( 61.493, 20.170, -27.985) ( 61.495, 20.171, -27.985) ( 0.00, 0.00, 0.00) +185: 50 (-186.980, 202.096, -156.771) (-186.928, 202.126, -156.738) ( 0.03, 0.02, 0.02) +185: bond (-168.105, 212.732, -92.784) (-168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) +185: angle ( -0.721, -0.152, -0.061) ( -0.706, -0.143, -0.050) ( 1.04, 0.14, 0.07) +185: torsion ( -0.231, 0.300, 0.267) ( -0.226, 0.310, 0.273) ( 0.12, 0.30, 0.16) +185: oop ( -0.003, 0.008, 0.007) ( 0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) +185: vdw (-17.920, -10.793, -64.201) (-17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 7 (-43.204, -52.831, -65.365) (-40.815, -56.811, -63.752) ( 5.53, 7.53, 2.47) -185: bond ( 0.620, 1.263, 1.049) ( 0.640, 1.284, 1.072) ( 1.25, 1.69, 2.16) -185: angle (-13.478, -60.077, -32.968) (-13.467, -60.067, -32.957) ( 0.08, 0.02, 0.03) -185: torsion ( -0.041, 0.026, 0.006) ( -0.041, 0.027, 0.006) ( 0.00, 0.00, 0.00) -185: oop ( -5.566, 9.470, -3.724) ( -3.208, 5.458, -2.146) (42.36, 42.37, 42.38) -185: vdw (-24.739, -3.513, -29.728) (-24.739, -3.513, -29.727) ( 0.00, 0.00, 0.00) +185: 51 (-27.328, -298.242, -97.594) (-27.307, -298.201, -97.544) ( 0.08, 0.01, 0.05) +185: bond (-74.029, -270.205, -57.277) (-74.018, -270.176, -57.253) ( 0.01, 0.01, 0.04) +185: angle ( -0.163, 0.617, -0.313) ( -0.154, 0.629, -0.299) ( 0.14, 0.74, 0.44) +185: torsion ( 0.476, 0.281, -0.295) ( 0.487, 0.286, -0.290) ( 0.51, 0.14, 0.16) +185: oop ( 0.016, 0.005, -0.008) ( 0.007, -0.000, -0.003) ( 0.01, 0.00, 0.00) +185: vdw ( 46.371, -28.940, -39.700) ( 46.372, -28.940, -39.698) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 8 (590.421, -413.338, -453.174) (588.830, -410.163, -454.033) ( 0.27, 0.77, 0.19) -185: bond (281.609, -267.251, -266.649) (281.625, -267.221, -266.622) ( 0.01, 0.01, 0.01) -185: angle (301.536, -151.745, -201.468) (301.544, -151.733, -201.459) ( 0.00, 0.01, 0.00) -185: torsion ( -3.751, 8.569, -5.610) ( -3.751, 8.569, -5.608) ( 0.00, 0.00, 0.03) -185: oop ( 4.159, -7.991, 2.085) ( 2.544, -4.858, 1.187) (38.83, 39.21, 43.09) -185: vdw ( 6.867, 5.080, 18.468) ( 6.868, 5.080, 18.469) ( 0.01, 0.00, 0.00) +185: 52 (156.695, -186.980, 202.096) (156.738, -186.928, 202.126) ( 0.03, 0.03, 0.02) +185: bond ( 92.745, -168.105, 212.732) ( 92.764, -168.078, 212.748) ( 0.02, 0.02, 0.01) +185: angle ( 0.038, -0.721, -0.152) ( 0.050, -0.706, -0.143) ( 0.04, 1.04, 0.14) +185: torsion ( -0.279, -0.231, 0.300) ( -0.273, -0.226, 0.310) ( 0.17, 0.12, 0.30) +185: oop ( -0.008, -0.003, 0.008) ( -0.003, 0.001, 0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 64.199, -17.920, -10.793) ( 64.200, -17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 9 (-252.186, 46.511, 376.531) (-252.182, 46.516, 376.551) ( 0.00, 0.01, 0.01) -185: bond (-119.597, -128.814, 352.507) (-119.596, -128.812, 352.526) ( 0.00, 0.00, 0.01) -185: angle (-145.561, 173.633, 14.064) (-145.558, 173.636, 14.065) ( 0.00, 0.00, 0.01) -185: torsion ( 3.858, -1.278, 0.842) ( 3.858, -1.278, 0.842) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.114, 2.971, 9.118) ( 9.114, 2.971, 9.118) ( 0.00, 0.00, 0.00) +185: 53 (298.150, 97.504, 27.266) (298.201, 97.544, 27.307) ( 0.02, 0.04, 0.15) +185: bond (270.148, 57.230, 74.008) (270.176, 57.253, 74.018) ( 0.01, 0.04, 0.01) +185: angle ( -0.641, 0.285, 0.145) ( -0.629, 0.299, 0.154) ( 0.77, 0.40, 0.13) +185: torsion ( -0.291, 0.285, -0.498) ( -0.286, 0.290, -0.487) ( 0.15, 0.15, 0.53) +185: oop ( -0.005, 0.008, -0.016) ( 0.000, 0.003, -0.007) ( 0.00, 0.00, 0.02) +185: vdw ( 28.939, 39.697, -46.373) ( 28.940, 39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 10 (-174.814, 414.517, 106.449) (-174.811, 414.541, 106.453) ( 0.00, 0.01, 0.00) -185: bond (-38.911, 392.669, -61.048) (-38.912, 392.692, -61.049) ( 0.00, 0.01, 0.00) -185: angle (-127.613, 12.252, 160.145) (-127.610, 12.252, 160.149) ( 0.00, 0.00, 0.00) -185: torsion ( -2.732, -0.720, -2.890) ( -2.732, -0.720, -2.890) ( 0.00, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -5.557, 10.317, 10.242) ( -5.557, 10.317, 10.242) ( 0.01, 0.00, 0.00) +185: 54 ( -0.049, 281.242, 143.041) ( 0.000, 281.292, 143.058) ( 0.24, 0.02, 0.01) +185: bond ( -0.026, 223.722, 177.585) ( 0.000, 223.752, 177.591) ( 0.07, 0.01, 0.00) +185: angle ( -0.016, 0.102, 0.404) ( 0.000, 0.115, 0.410) ( 0.03, 0.14, 0.23) +185: torsion ( -0.005, -0.107, 0.325) ( 0.000, -0.104, 0.338) ( 0.00, 0.03, 0.44) +185: oop ( -0.000, -0.006, 0.012) ( 0.000, -0.004, 0.005) ( 0.00, 0.00, 0.01) +185: vdw ( -0.002, 57.531, -35.285) ( 0.000, 57.532, -35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 11 (-20.966, -20.102, 4.975) (-20.928, -20.032, 4.860) ( 0.18, 0.35, 2.30) -185: bond (-41.860, 12.275, 5.586) (-41.836, 12.302, 5.588) ( 0.06, 0.22, 0.04) -185: angle ( 69.839, -39.509, -31.067) ( 69.854, -39.497, -31.064) ( 0.02, 0.03, 0.01) -185: torsion ( -0.189, -6.630, 19.989) ( -0.189, -6.629, 20.004) ( 0.00, 0.01, 0.08) -185: oop ( 0.011, -0.185, 0.813) ( 0.009, -0.153, 0.679) ( 0.00, 0.58, 10.96) -185: vdw (-48.767, 13.946, 9.654) (-48.766, 13.946, 9.654) ( 0.00, 0.00, 0.00) +185: 55 (156.695, 186.884, 202.096) (156.738, 186.928, 202.126) ( 0.03, 0.02, 0.02) +185: bond ( 92.745, 168.051, 212.732) ( 92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) +185: angle ( 0.038, 0.692, -0.152) ( 0.050, 0.706, -0.143) ( 0.04, 0.99, 0.14) +185: torsion ( -0.279, 0.221, 0.300) ( -0.273, 0.226, 0.310) ( 0.17, 0.11, 0.30) +185: oop ( -0.008, 0.003, 0.008) ( -0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 64.199, 17.918, -10.793) ( 64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 12 (-48.581, -9.470, -19.172) (-48.539, -9.460, -19.017) ( 0.09, 0.10, 0.81) -185: bond ( -0.522, -5.772, -1.974) ( -0.494, -5.746, -1.972) ( 1.41, 0.45, 0.11) -185: angle ( -0.732, 44.691, 10.937) ( -0.720, 44.702, 10.937) ( 0.94, 0.03, 0.01) -185: torsion ( -0.099, 3.487, -16.209) ( -0.099, 3.488, -16.189) ( 0.00, 0.03, 0.12) -185: oop ( -0.009, 0.183, -0.813) ( -0.008, 0.154, -0.681) ( 0.00, 0.55, 10.78) -185: vdw (-47.219, -52.059, -11.113) (-47.218, -52.058, -11.113) ( 0.00, 0.00, 0.00) +185: 56 (-156.771, 186.884, 202.096) (-156.738, 186.928, 202.126) ( 0.02, 0.02, 0.02) +185: bond (-92.784, 168.051, 212.732) (-92.764, 168.078, 212.748) ( 0.02, 0.02, 0.01) +185: angle ( -0.061, 0.692, -0.152) ( -0.050, 0.706, -0.143) ( 0.07, 0.99, 0.14) +185: torsion ( 0.267, 0.221, 0.300) ( 0.273, 0.226, 0.310) ( 0.16, 0.11, 0.30) +185: oop ( 0.007, 0.003, 0.008) ( 0.003, -0.001, 0.003) ( 0.00, 0.00, 0.00) +185: vdw (-64.201, 17.918, -10.793) (-64.200, 17.919, -10.792) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 13 ( 9.293, -180.393, -83.284) ( 9.342, -180.430, -82.952) ( 0.53, 0.02, 0.40) -185: bond ( 24.471, 24.991, 4.696) ( 24.500, 25.014, 4.698) ( 0.12, 0.09, 0.05) -185: angle ( 25.642, -148.454, -38.576) ( 25.652, -148.439, -38.575) ( 0.04, 0.01, 0.00) -185: torsion ( -0.403, 5.757, -21.735) ( -0.403, 5.759, -21.714) ( 0.00, 0.02, 0.09) -185: oop ( -0.046, 0.462, -1.801) ( -0.038, 0.384, -1.493) ( 0.04, 3.62, 17.10) -185: vdw (-40.370, -63.151, -25.868) (-40.369, -63.148, -25.869) ( 0.00, 0.00, 0.00) +185: 57 (186.884, 202.096, -156.771) (186.928, 202.126, -156.738) ( 0.02, 0.02, 0.02) +185: bond (168.051, 212.732, -92.784) (168.078, 212.748, -92.764) ( 0.02, 0.01, 0.02) +185: angle ( 0.692, -0.152, -0.061) ( 0.706, -0.143, -0.050) ( 0.99, 0.14, 0.07) +185: torsion ( 0.221, 0.300, 0.267) ( 0.226, 0.310, 0.273) ( 0.11, 0.30, 0.16) +185: oop ( 0.003, 0.008, 0.007) ( -0.001, 0.003, 0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 17.918, -10.793, -64.201) ( 17.919, -10.792, -64.200) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 14 (-42.054, 117.304, 95.769) (-42.015, 117.511, 95.181) ( 0.09, 0.18, 0.61) -185: bond ( 37.481, 29.457, 7.570) ( 37.518, 29.484, 7.573) ( 0.10, 0.09, 0.04) -185: angle (-87.919, 119.484, 35.823) (-87.903, 119.502, 35.823) ( 0.02, 0.02, 0.00) -185: torsion ( 0.037, -18.981, 76.061) ( 0.037, -18.979, 76.080) ( 0.00, 0.01, 0.03) -185: oop ( 0.098, -0.925, 3.573) ( 0.082, -0.766, 2.961) ( 0.16, 14.72, 17.12) -185: vdw ( 8.249, -11.731, -27.257) ( 8.251, -11.730, -27.257) ( 0.02, 0.01, 0.00) +185: 58 (-298.242, -97.594, 27.266) (-298.201, -97.544, 27.307) ( 0.01, 0.05, 0.15) +185: bond (-270.205, -57.277, 74.008) (-270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) +185: angle ( 0.617, -0.313, 0.145) ( 0.629, -0.299, 0.154) ( 0.74, 0.44, 0.13) +185: torsion ( 0.281, -0.295, -0.498) ( 0.286, -0.290, -0.487) ( 0.14, 0.16, 0.53) +185: oop ( 0.005, -0.008, -0.016) ( -0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) +185: vdw (-28.940, -39.700, -46.373) (-28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 15 ( -1.243, 58.634, -46.276) ( -1.214, 58.603, -45.898) ( 2.34, 0.05, 0.82) -185: bond (-12.815, -46.771, -13.270) (-12.788, -46.744, -13.267) ( 0.21, 0.06, 0.02) -185: angle (-11.262, 40.158, 14.208) (-11.244, 40.172, 14.209) ( 0.15, 0.04, 0.01) -185: torsion ( -0.183, 11.511, -45.098) ( -0.182, 11.513, -45.079) ( 0.01, 0.02, 0.04) -185: oop ( 0.104, 0.467, -2.195) ( 0.086, 0.393, -1.840) ( 0.19, 3.49, 16.15) -185: vdw ( 22.912, 53.269, 0.079) ( 22.914, 53.270, 0.079) ( 0.01, 0.00, 0.00) +185: 59 (298.150, -97.594, 27.266) (298.201, -97.544, 27.307) ( 0.02, 0.05, 0.15) +185: bond (270.148, -57.277, 74.008) (270.176, -57.253, 74.018) ( 0.01, 0.04, 0.01) +185: angle ( -0.641, -0.313, 0.145) ( -0.629, -0.299, 0.154) ( 0.77, 0.44, 0.13) +185: torsion ( -0.291, -0.295, -0.498) ( -0.286, -0.290, -0.487) ( 0.15, 0.16, 0.53) +185: oop ( -0.005, -0.008, -0.016) ( 0.000, -0.003, -0.007) ( 0.00, 0.00, 0.02) +185: vdw ( 28.939, -39.700, -46.373) ( 28.940, -39.698, -46.372) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 16 (-70.569, 83.859, 43.385) (-70.528, 83.986, 43.087) ( 0.06, 0.15, 0.69) -185: bond ( 43.014, -9.899, 0.673) ( 43.044, -9.875, 0.676) ( 0.07, 0.23, 0.16) -185: angle (-68.869, 37.289, 8.467) (-68.859, 37.304, 8.468) ( 0.01, 0.04, 0.01) -185: torsion ( 0.769, -2.246, 11.569) ( 0.769, -2.244, 11.589) ( 0.00, 0.06, 0.17) -185: oop ( -0.003, -0.515, 1.925) ( -0.002, -0.430, 1.604) ( 0.00, 4.40, 16.70) -185: vdw (-45.480, 59.229, 20.751) (-45.480, 59.232, 20.751) ( 0.00, 0.00, 0.00) +185: 60 ( -0.049, -281.337, 143.041) ( -0.000, -281.292, 143.058) ( 0.24, 0.02, 0.01) +185: bond ( -0.026, -223.783, 177.585) ( 0.000, -223.752, 177.591) ( 0.07, 0.01, 0.00) +185: angle ( -0.016, -0.129, 0.404) ( 0.000, -0.115, 0.410) ( 0.03, 0.17, 0.23) +185: torsion ( -0.005, 0.101, 0.325) ( -0.000, 0.104, 0.338) ( 0.00, 0.03, 0.44) +185: oop ( -0.000, 0.006, 0.012) ( -0.000, 0.004, 0.005) ( 0.00, 0.00, 0.01) +185: vdw ( -0.002, -57.533, -35.285) ( 0.000, -57.532, -35.285) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 17 (-192.991, -395.724, -129.219) (-192.952, -395.744, -128.985) ( 0.02, 0.00, 0.18) -185: bond (-83.920, -169.485, -3.556) (-83.894, -169.461, -3.554) ( 0.03, 0.01, 0.05) -185: angle (-42.478, -50.466, 12.902) (-42.472, -50.457, 12.906) ( 0.01, 0.02, 0.03) -185: torsion ( -6.887, -7.603, 23.877) ( -6.886, -7.602, 23.883) ( 0.01, 0.00, 0.02) -185: oop ( -0.030, 0.296, -1.145) ( -0.024, 0.239, -0.925) ( 0.02, 1.68, 19.26) -185: vdw (-59.677, -168.466, -161.298) (-59.676, -168.463, -161.295) ( 0.00, 0.00, 0.00) +185: ok 18 # gradients +185: ok 19 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (187.442, -80.908, -3.672) (187.494, -80.846, -3.733) ( 0.03, 0.08, 1.66) +185: bond ( 9.662, 34.813, -0.219) ( 9.689, 34.853, -0.218) ( 0.28, 0.11, 0.01) +185: angle (232.233, -14.543, 3.991) (232.257, -14.524, 3.990) ( 0.01, 0.13, 0.02) +185: torsion ( 0.100, 0.118, -8.823) ( 0.100, 0.118, -8.791) ( 0.00, 0.00, 0.36) +185: oop ( -0.001, -0.003, 0.894) ( -0.002, -0.003, 0.802) ( 0.00, 0.00, 8.27) +185: vdw (-54.552, -101.293, 0.486) (-54.551, -101.291, 0.485) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 18 (112.561, 217.395, -31.782) (112.595, 217.437, -31.748) ( 0.03, 0.02, 0.11) -185: bond (-49.686, 185.503, 41.124) (-49.667, 185.531, 41.145) ( 0.04, 0.02, 0.05) -185: angle ( 82.350, 40.943, -55.198) ( 82.361, 40.956, -55.186) ( 0.01, 0.03, 0.02) -185: torsion ( 14.356, 1.064, -19.115) ( 14.358, 1.065, -19.114) ( 0.01, 0.09, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 65.542, -10.115, 1.408) ( 65.543, -10.115, 1.408) ( 0.00, 0.00, 0.01) +185: 2 (-396.877, -26.391, 23.123) (-396.817, -26.325, 23.254) ( 0.01, 0.25, 0.57) +185: bond (-22.671, -12.760, -0.575) (-22.641, -12.714, -0.575) ( 0.13, 0.36, 0.02) +185: angle (-380.611, 45.357, 7.464) (-380.585, 45.376, 7.462) ( 0.01, 0.04, 0.02) +185: torsion ( 0.072, -0.068, 18.770) ( 0.072, -0.068, 18.797) ( 0.00, 0.00, 0.14) +185: oop ( -0.004, 0.005, -0.395) ( -0.003, 0.004, -0.290) ( 0.00, 0.00, 4.18) +185: vdw ( 6.338, -58.925, -2.140) ( 6.339, -58.923, -2.140) ( 0.02, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 19 ( -7.556, -40.622, 47.751) ( -7.528, -40.592, 47.780) ( 0.37, 0.07, 0.06) -185: bond ( 8.410, 11.000, -20.862) ( 8.429, 11.018, -20.842) ( 0.22, 0.17, 0.10) -185: angle (-22.599, -32.864, 60.998) (-22.591, -32.855, 61.007) ( 0.04, 0.03, 0.01) -185: torsion ( -9.611, -2.930, -2.776) ( -9.609, -2.929, -2.775) ( 0.01, 0.04, 0.01) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 16.243, -15.827, 10.390) ( 16.243, -15.827, 10.390) ( 0.00, 0.00, 0.00) +185: 3 (197.838, -192.492, -5.916) (197.900, -192.435, -5.979) ( 0.03, 0.03, 1.07) +185: bond ( 83.338, -37.167, -0.934) ( 83.375, -37.127, -0.933) ( 0.04, 0.11, 0.03) +185: angle ( 68.449, -156.536, -1.508) ( 68.474, -156.520, -1.506) ( 0.04, 0.01, 0.11) +185: torsion ( 0.111, 0.566, -3.763) ( 0.111, 0.566, -3.744) ( 0.00, 0.00, 0.52) +185: oop ( 0.003, 0.002, 0.314) ( 0.002, 0.002, 0.229) ( 0.00, 0.00, 2.66) +185: vdw ( 45.937, 0.643, -0.025) ( 45.938, 0.643, -0.025) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 20 ( 1.672, -290.290, 5.310) ( 1.753, -290.231, 5.260) ( 4.83, 0.02, 0.95) -185: bond ( 48.860, -351.645, 36.679) ( 48.891, -351.609, 36.683) ( 0.06, 0.01, 0.01) -185: angle ( 22.349, 106.451, -23.941) ( 22.368, 106.474, -23.939) ( 0.09, 0.02, 0.01) -185: torsion (-11.068, 6.550, 9.919) (-11.065, 6.550, 9.936) ( 0.03, 0.01, 0.17) -185: oop ( -0.208, 0.011, 0.576) ( -0.182, 0.010, 0.502) ( 0.55, 0.00, 4.26) -185: vdw (-58.262, -51.657, -17.922) (-58.260, -51.656, -17.922) ( 0.00, 0.00, 0.00) +185: 4 (131.699, 142.709, -5.048) (131.773, 142.790, -4.744) ( 0.06, 0.06, 6.03) +185: bond (-39.328, -45.304, 0.742) (-39.285, -45.259, 0.742) ( 0.11, 0.10, 0.03) +185: angle (108.956, 100.526, -1.495) (108.984, 100.556, -1.495) ( 0.03, 0.03, 0.00) +185: torsion ( -0.239, 0.068, 2.388) ( -0.239, 0.068, 2.407) ( 0.00, 0.00, 0.80) +185: oop ( -0.011, -0.015, -1.688) ( -0.009, -0.013, -1.402) ( 0.00, 0.00, 16.93) +185: vdw ( 62.322, 87.435, -4.995) ( 62.324, 87.438, -4.995) ( 0.00, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 21 (119.256, 619.890, 24.768) (119.296, 619.932, 24.770) ( 0.03, 0.01, 0.01) -185: bond (128.450, 492.247, 22.211) (128.464, 492.286, 22.213) ( 0.01, 0.01, 0.01) -185: angle (-17.445, 89.502, -16.170) (-17.428, 89.506, -16.167) ( 0.09, 0.00, 0.01) -185: torsion (-10.722, 1.793, 30.081) (-10.721, 1.793, 30.093) ( 0.02, 0.00, 0.04) -185: oop ( 0.038, 0.000, -0.106) ( 0.044, -0.002, -0.120) ( 0.02, 0.00, 0.14) -185: vdw ( 18.935, 36.347, -11.248) ( 18.937, 36.348, -11.248) ( 0.01, 0.00, 0.00) +185: 5 ( 79.288, 88.861, -5.940) ( 79.309, 88.889, -6.055) ( 0.03, 0.03, 1.93) +185: bond ( 34.251, 59.094, -0.793) ( 34.260, 59.119, -0.793) ( 0.02, 0.04, 0.02) +185: angle (-11.405, 6.603, 0.172) (-11.396, 6.606, 0.172) ( 0.08, 0.05, 0.00) +185: torsion ( 0.029, 0.039, 4.126) ( 0.029, 0.039, 4.129) ( 0.00, 0.00, 0.09) +185: oop ( 0.005, 0.007, 0.781) ( 0.005, 0.006, 0.663) ( 0.00, 0.00, 9.23) +185: vdw ( 56.408, 23.118, -10.227) ( 56.411, 23.119, -10.227) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 22 (-31.149, -65.327, 7.485) (-31.139, -65.263, 7.617) ( 0.03, 0.10, 1.77) -185: bond (-184.821, -85.790, -66.524) (-184.791, -85.756, -66.519) ( 0.02, 0.04, 0.01) -185: angle (174.270, -73.330, 73.268) (174.287, -73.310, 73.269) ( 0.01, 0.03, 0.00) -185: torsion ( -3.641, 0.520, 8.689) ( -3.637, 0.520, 8.711) ( 0.09, 0.01, 0.25) -185: oop ( 0.165, -0.030, -0.436) ( 0.125, -0.023, -0.332) ( 0.66, 0.02, 4.54) -185: vdw (-17.123, 93.304, -7.512) (-17.123, 93.307, -7.512) ( 0.00, 0.00, 0.00) +185: 6 (-182.051, 166.429, -7.813) (-181.992, 166.491, -7.960) ( 0.03, 0.04, 1.88) +185: bond (-39.410, 95.923, -0.988) (-39.370, 95.959, -0.988) ( 0.10, 0.04, 0.02) +185: angle (-109.318, 15.492, 3.850) (-109.301, 15.517, 3.853) ( 0.02, 0.16, 0.06) +185: torsion ( -0.591, -0.333, -11.745) ( -0.591, -0.333, -11.729) ( 0.00, 0.00, 0.13) +185: oop ( 0.000, 0.002, 1.006) ( 0.000, 0.002, 0.841) ( 0.00, 0.00, 16.39) +185: vdw (-32.732, 55.345, 0.063) (-32.732, 55.346, 0.063) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 23 (-23.983, -22.539, -15.355) (-23.974, -22.473, -15.214) ( 0.04, 0.29, 0.92) -185: bond (107.750, -252.321, 56.463) (107.775, -252.281, 56.468) ( 0.02, 0.02, 0.01) -185: angle (-188.480, 168.110, -74.826) (-188.460, 168.128, -74.824) ( 0.01, 0.01, 0.00) -185: torsion ( 4.764, -0.733, -12.644) ( 4.767, -0.733, -12.617) ( 0.08, 0.01, 0.21) -185: oop ( 0.167, -0.024, -0.427) ( 0.126, -0.018, -0.319) ( 0.69, 0.02, 4.59) -185: vdw ( 51.816, 62.429, 16.078) ( 51.817, 62.430, 16.078) ( 0.00, 0.00, 0.00) +185: 7 ( 82.852, -217.208, -27.768) ( 82.921, -217.147, -27.253) ( 0.08, 0.03, 1.85) +185: bond (103.129, -71.073, 0.420) (103.176, -71.040, 0.419) ( 0.05, 0.05, 0.01) +185: angle ( 14.800, -138.621, -2.387) ( 14.823, -138.595, -2.387) ( 0.16, 0.02, 0.04) +185: torsion ( 0.228, -0.269, -19.945) ( 0.228, -0.269, -19.923) ( 0.00, 0.00, 0.11) +185: oop ( 0.013, 0.003, -3.052) ( 0.011, 0.003, -2.558) ( 0.00, 0.00, 16.19) +185: vdw (-35.317, -7.247, -2.804) (-35.316, -7.246, -2.804) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 24 (-340.956, 471.644, -155.708) (-340.799, 471.689, -155.922) ( 0.05, 0.01, 0.14) -185: bond (-87.772, 315.177, -53.391) (-87.729, 315.209, -53.383) ( 0.05, 0.01, 0.01) -185: angle (-266.595, 179.453, -119.794) (-266.580, 179.480, -119.794) ( 0.01, 0.02, 0.00) -185: torsion ( -3.047, 0.367, 8.319) ( -3.044, 0.367, 8.338) ( 0.10, 0.00, 0.23) -185: oop ( -0.533, 0.079, 1.372) ( -0.437, 0.065, 1.131) ( 5.14, 0.12, 17.58) -185: vdw ( 16.992, -23.433, 7.787) ( 16.992, -23.432, 7.787) ( 0.00, 0.00, 0.00) +185: 8 (-107.292, -13.736, -1.515) (-107.256, -13.723, -1.763) ( 0.03, 0.09, 16.41) +185: bond (-79.086, 1.050, -0.525) (-79.052, 1.050, -0.525) ( 0.04, 0.03, 0.02) +185: angle ( 0.265, 19.773, -0.294) ( 0.265, 19.784, -0.294) ( 0.00, 0.06, 0.01) +185: torsion ( -0.008, 0.006, 1.224) ( -0.008, 0.006, 1.228) ( 0.00, 0.00, 0.33) +185: oop ( -0.009, -0.002, 1.346) ( -0.007, -0.001, 1.094) ( 0.00, 0.00, 18.72) +185: vdw (-28.454, -34.564, -3.267) (-28.453, -34.562, -3.267) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 25 (125.716, -305.181, 59.352) (125.829, -305.134, 59.218) ( 0.09, 0.02, 0.22) -185: bond (-30.214, 190.400, -29.022) (-30.176, 190.432, -29.016) ( 0.12, 0.02, 0.02) -185: angle (111.351, -427.295, 73.315) (111.360, -427.271, 73.317) ( 0.01, 0.01, 0.00) -185: torsion ( 6.776, -0.115, -18.396) ( 6.779, -0.115, -18.376) ( 0.05, 0.00, 0.11) -185: oop ( -0.289, 0.080, 0.729) ( -0.226, 0.067, 0.569) ( 1.83, 0.11, 11.64) -185: vdw ( 38.092, -68.250, 32.725) ( 38.092, -68.247, 32.725) ( 0.00, 0.00, 0.00) +185: 9 (-172.086, 17.247, -12.385) (-172.027, 17.299, -12.279) ( 0.03, 0.30, 0.86) +185: bond (-38.220, -32.802, -1.579) (-38.178, -32.765, -1.579) ( 0.11, 0.11, 0.04) +185: angle (-138.590, 57.157, 0.565) (-138.571, 57.174, 0.567) ( 0.01, 0.03, 0.11) +185: torsion ( 0.161, 0.048, -10.926) ( 0.161, 0.048, -10.901) ( 0.00, 0.00, 0.23) +185: oop ( 0.004, 0.008, -0.407) ( 0.003, 0.007, -0.328) ( 0.00, 0.00, 3.21) +185: vdw ( 4.559, -7.165, -0.038) ( 4.559, -7.165, -0.038) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 26 (-217.964, -53.713, -70.476) (-217.943, -53.662, -70.386) ( 0.01, 0.09, 0.13) -185: bond (-129.118, -144.702, -38.830) (-129.088, -144.673, -38.826) ( 0.02, 0.02, 0.01) -185: angle (-92.939, 94.229, -67.021) (-92.923, 94.245, -67.016) ( 0.02, 0.02, 0.01) -185: torsion ( -0.862, -0.355, 1.681) ( -0.860, -0.355, 1.692) ( 0.17, 0.01, 0.62) -185: oop ( 0.159, -0.034, -0.406) ( 0.132, -0.028, -0.336) ( 0.43, 0.02, 2.81) -185: vdw ( 4.796, -2.851, 34.099) ( 4.796, -2.851, 34.100) ( 0.00, 0.00, 0.00) +185: 10 (169.232, 18.020, 5.417) (169.270, 18.061, 5.349) ( 0.02, 0.22, 1.25) +185: bond (-55.806, 6.948, 0.149) (-55.784, 6.982, 0.149) ( 0.04, 0.49, 0.01) +185: angle (244.355, 31.756, -3.708) (244.371, 31.761, -3.707) ( 0.01, 0.02, 0.04) +185: torsion ( 0.150, -0.110, 9.934) ( 0.150, -0.110, 9.943) ( 0.00, 0.00, 0.09) +185: oop ( 0.003, -0.006, 0.421) ( 0.002, -0.005, 0.343) ( 0.00, 0.00, 3.31) +185: vdw (-19.470, -20.567, -1.378) (-19.470, -20.567, -1.379) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 27 (309.239, -201.556, 101.651) (309.302, -201.516, 101.608) ( 0.02, 0.02, 0.04) -185: bond (248.311, -157.888, 106.012) (248.345, -157.860, 106.018) ( 0.01, 0.02, 0.01) -185: angle ( 48.554, -35.777, 18.789) ( 48.560, -35.759, 18.792) ( 0.01, 0.05, 0.01) -185: torsion ( 9.873, -2.247, -25.452) ( 9.874, -2.247, -25.445) ( 0.01, 0.00, 0.03) -185: oop ( -0.142, 0.030, 0.372) ( -0.120, 0.025, 0.314) ( 0.31, 0.01, 2.16) -185: vdw ( 2.642, -5.673, 1.931) ( 2.643, -5.673, 1.931) ( 0.02, 0.00, 0.01) +185: 11 (-12.606, 65.636, -0.581) (-12.553, 65.688, -0.517) ( 0.42, 0.08, 3.76) +185: bond ( 5.458, 28.969, 0.248) ( 5.496, 29.002, 0.248) ( 0.70, 0.11, 0.01) +185: angle (-33.346, 33.342, 0.302) (-33.332, 33.362, 0.303) ( 0.04, 0.06, 0.03) +185: torsion ( -0.008, 0.046, -1.233) ( -0.008, 0.046, -1.216) ( 0.00, 0.00, 1.42) +185: oop ( -0.001, 0.004, -0.208) ( -0.001, 0.003, -0.162) ( 0.00, 0.00, 0.95) +185: vdw ( 15.292, 3.276, 0.310) ( 15.292, 3.276, 0.310) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 28 ( 87.379, -176.189, 45.678) ( 87.415, -176.122, 45.774) ( 0.04, 0.04, 0.21) -185: bond (-122.952, 125.551, -56.601) (-122.912, 125.596, -56.593) ( 0.03, 0.04, 0.01) -185: angle (212.046, -303.014, 100.749) (212.065, -302.998, 100.753) ( 0.01, 0.01, 0.00) -185: torsion ( -1.009, -0.804, 2.730) ( -1.007, -0.804, 2.747) ( 0.24, 0.01, 0.65) -185: oop ( 0.144, -0.028, -0.384) ( 0.119, -0.023, -0.317) ( 0.35, 0.01, 2.55) -185: vdw ( -0.850, 2.107, -0.816) ( -0.850, 2.107, -0.816) ( 0.00, 0.00, 0.00) +185: 12 (121.758, 22.361, 13.948) (121.796, 22.396, 13.907) ( 0.03, 0.16, 0.29) +185: bond (132.390, 45.819, 4.435) (132.415, 45.839, 4.454) ( 0.02, 0.04, 0.41) +185: angle ( -2.089, -2.617, -0.059) ( -2.077, -2.605, -0.050) ( 0.56, 0.48, 0.05) +185: torsion ( -0.309, 0.397, 9.614) ( -0.309, 0.399, 9.619) ( 0.01, 0.06, 0.06) +185: oop ( -0.003, -0.005, 0.279) ( -0.002, -0.004, 0.205) ( 0.00, 0.00, 2.04) +185: vdw ( -8.231, -21.233, -0.321) ( -8.231, -21.233, -0.321) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 29 ( 28.638, 80.760, 2.152) ( 28.598, 80.784, 2.334) ( 0.14, 0.03, 8.48) -185: bond (-13.342, 5.622, -5.580) (-13.316, 5.627, -5.576) ( 0.19, 0.08, 0.08) -185: angle ( 29.775, 77.751, 7.356) ( 29.777, 77.759, 7.356) ( 0.00, 0.01, 0.01) -185: torsion ( 1.225, -0.163, -3.094) ( 1.225, -0.163, -3.091) ( 0.05, 0.00, 0.12) -185: oop ( 0.284, -0.046, -0.725) ( 0.216, -0.035, -0.551) ( 1.94, 0.05, 12.68) -185: vdw ( 10.696, -2.404, 4.196) ( 10.696, -2.404, 4.196) ( 0.00, 0.02, 0.00) +185: 13 (-99.503, -29.622, 1.878) (-99.465, -29.589, 1.866) ( 0.04, 0.11, 0.61) +185: bond (-143.684, -2.026, 1.231) (-143.658, -2.008, 1.249) ( 0.02, 0.90, 1.49) +185: angle ( 5.465, 2.016, -2.523) ( 5.477, 2.029, -2.514) ( 0.21, 0.64, 0.34) +185: torsion ( 0.033, -0.108, 2.900) ( 0.033, -0.108, 2.903) ( 0.00, 0.00, 0.10) +185: oop ( 0.003, 0.000, 0.231) ( 0.002, 0.000, 0.189) ( 0.00, 0.00, 0.95) +185: vdw ( 38.681, -29.504, 0.040) ( 38.682, -29.503, 0.039) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 30 (-51.769, 170.421, -28.422) (-51.718, 170.451, -28.427) ( 0.10, 0.02, 0.02) -185: bond (-57.140, -0.068, -21.182) (-57.114, -0.050, -21.162) ( 0.05, 0.13, 0.09) -185: angle ( -4.494, 146.661, -12.973) ( -4.484, 146.674, -12.965) ( 0.24, 0.01, 0.07) -185: torsion ( -1.064, 4.904, 2.867) ( -1.063, 4.906, 2.871) ( 0.05, 0.03, 0.13) -185: oop ( -0.060, 0.012, 0.161) ( -0.046, 0.009, 0.123) ( 0.08, 0.00, 0.60) -185: vdw ( 10.989, 18.912, 2.706) ( 10.989, 18.913, 2.706) ( 0.00, 0.00, 0.00) +185: 14 ( 37.582, -74.411, 1.587) ( 37.616, -74.375, 1.573) ( 0.09, 0.05, 0.86) +185: bond ( 71.123, -130.243, 0.491) ( 71.143, -130.219, 0.509) ( 0.03, 0.02, 0.90) +185: angle ( -1.091, 8.131, -4.336) ( -1.079, 8.143, -4.327) ( 1.15, 0.15, 0.20) +185: torsion ( 0.265, 0.210, 5.207) ( 0.264, 0.209, 5.209) ( 0.02, 0.00, 0.03) +185: oop ( -0.001, 0.003, 0.268) ( -0.001, 0.002, 0.226) ( 0.00, 0.00, 1.12) +185: vdw (-32.714, 47.488, -0.043) (-32.712, 47.489, -0.043) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 31 (-39.625, -46.446, 4.953) (-39.572, -46.418, 4.932) ( 0.13, 0.06, 0.43) -185: bond ( 24.264, 1.025, -37.484) ( 24.284, 1.044, -37.464) ( 0.08, 1.86, 0.05) -185: angle (-64.819, -62.366, 28.293) (-64.808, -62.354, 28.302) ( 0.02, 0.02, 0.03) -185: torsion ( 1.880, 5.952, 6.218) ( 1.882, 5.952, 6.219) ( 0.08, 0.01, 0.01) -185: oop ( -0.086, 0.018, 0.218) ( -0.066, 0.014, 0.166) ( 0.18, 0.01, 1.13) -185: vdw ( -0.864, 8.926, 7.708) ( -0.864, 8.926, 7.708) ( 0.00, 0.00, 0.00) +185: 15 ( 3.920, 23.932, 2.654) ( 3.926, 23.948, 2.615) ( 0.15, 0.07, 1.49) +185: bond ( -0.122, 26.490, 0.583) ( -0.122, 26.505, 0.584) ( 0.00, 0.06, 0.01) +185: angle ( -1.585, 0.003, -0.446) ( -1.579, 0.003, -0.446) ( 0.35, 0.00, 0.01) +185: torsion ( 0.009, -0.051, 2.319) ( 0.009, -0.051, 2.323) ( 0.00, 0.00, 0.18) +185: oop ( 0.000, -0.004, 0.190) ( 0.000, -0.003, 0.147) ( 0.00, 0.00, 0.83) +185: vdw ( 5.617, -2.505, 0.007) ( 5.617, -2.505, 0.007) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 32 ( 17.161, 37.789, -11.581) ( 17.192, 37.821, -11.550) ( 0.18, 0.08, 0.27) -185: bond ( -6.574, -42.124, 16.847) ( -6.556, -42.105, 16.867) ( 0.28, 0.05, 0.12) -185: angle ( 18.684, 57.126, -24.812) ( 18.694, 57.137, -24.802) ( 0.05, 0.02, 0.04) -185: torsion ( 8.251, 21.142, 0.462) ( 8.253, 21.143, 0.462) ( 0.03, 0.01, 0.04) +185: 16 (-12.966, -57.351, 0.642) (-12.962, -57.337, 0.645) ( 0.03, 0.02, 0.16) +185: bond ( -0.882, -53.411, -2.255) ( -0.883, -53.397, -2.256) ( 0.02, 0.03, 0.01) +185: angle ( 3.775, -0.050, -0.306) ( 3.779, -0.050, -0.304) ( 0.10, 0.00, 0.06) +185: torsion ( -0.013, -0.150, 3.548) ( -0.013, -0.150, 3.549) ( 0.00, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.200, 1.645, -4.077) ( -3.200, 1.645, -4.077) ( 0.00, 0.00, 0.00) +185: vdw (-15.846, -3.741, -0.345) (-15.846, -3.741, -0.345) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 33 ( -4.601, -28.457, -17.819) ( -4.572, -28.428, -17.789) ( 0.61, 0.10, 0.16) -185: bond ( -2.307, 38.602, 27.693) ( -2.289, 38.622, 27.712) ( 0.80, 0.05, 0.07) -185: angle ( -1.034, -67.182, -17.928) ( -1.026, -67.173, -17.919) ( 0.78, 0.01, 0.05) -185: torsion ( 2.723, -0.138, 0.283) ( 2.724, -0.137, 0.284) ( 0.06, 0.01, 0.02) +185: 17 (-29.773, 13.507, 42.731) (-29.768, 13.511, 42.741) ( 0.02, 0.03, 0.02) +185: bond (-23.962, 15.581, 42.293) (-23.959, 15.583, 42.302) ( 0.01, 0.01, 0.02) +185: angle ( -0.566, -0.453, -0.154) ( -0.563, -0.450, -0.153) ( 0.15, 0.10, 0.01) +185: torsion ( -0.955, 2.888, -1.605) ( -0.955, 2.888, -1.605) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -3.981, 0.260, -27.867) ( -3.981, 0.260, -27.866) ( 0.00, 0.00, 0.00) +185: vdw ( -4.291, -4.509, 2.197) ( -4.291, -4.509, 2.197) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 34 ( 9.373, -5.263, -5.246) ( 9.379, -5.250, -5.243) ( 0.06, 0.24, 0.06) -185: bond ( 6.793, -18.562, 0.914) ( 6.794, -18.550, 0.914) ( 0.03, 0.07, 0.01) -185: angle ( 12.826, 4.169, -10.756) ( 12.830, 4.169, -10.754) ( 0.03, 0.01, 0.02) -185: torsion ( 6.776, 2.158, -6.569) ( 6.777, 2.159, -6.568) ( 0.00, 0.00, 0.01) +185: 18 (-28.873, 10.784, -48.345) (-28.867, 10.788, -48.335) ( 0.02, 0.04, 0.02) +185: bond (-24.956, 20.128, -43.024) (-24.953, 20.130, -43.016) ( 0.01, 0.01, 0.02) +185: angle ( 0.068, -0.407, -0.231) ( 0.070, -0.404, -0.230) ( 0.02, 0.09, 0.02) +185: torsion ( 1.119, -3.172, -2.133) ( 1.119, -3.171, -2.133) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-17.022, 6.971, 11.165) (-17.022, 6.971, 11.165) ( 0.00, 0.00, 0.00) +185: vdw ( -5.103, -5.766, -2.956) ( -5.103, -5.766, -2.956) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 35 ( 8.439, 3.595, -13.990) ( 8.444, 3.600, -13.978) ( 0.06, 0.12, 0.09) -185: bond ( 4.852, 7.538, -18.762) ( 4.853, 7.540, -18.751) ( 0.02, 0.03, 0.06) -185: angle ( 17.637, -2.460, 3.577) ( 17.641, -2.458, 3.577) ( 0.02, 0.08, 0.02) -185: torsion ( -2.872, 1.678, -0.068) ( -2.872, 1.678, -0.068) ( 0.01, 0.02, 0.00) +185: 19 ( 23.298, 35.268, -45.037) ( 23.302, 35.270, -45.025) ( 0.02, 0.01, 0.03) +185: bond ( 17.270, 13.747, -49.394) ( 17.271, 13.748, -49.382) ( 0.01, 0.00, 0.02) +185: angle ( 0.687, -0.016, 0.237) ( 0.690, -0.014, 0.237) ( 0.23, 0.00, 0.01) +185: torsion ( -0.153, 23.491, 6.486) ( -0.153, 23.491, 6.486) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-11.178, -3.161, 1.263) (-11.178, -3.161, 1.263) ( 0.00, 0.00, 0.01) +185: vdw ( 5.494, -1.954, -2.366) ( 5.494, -1.954, -2.366) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 36 ( 13.034, 2.868, 7.553) ( 13.047, 2.872, 7.558) ( 0.11, 0.11, 0.06) -185: bond ( 19.930, -1.163, -2.917) ( 19.944, -1.163, -2.916) ( 0.07, 0.01, 0.01) -185: angle ( -0.525, 7.456, -6.566) ( -0.525, 7.459, -6.563) ( 0.00, 0.03, 0.06) -185: torsion ( 0.113, -3.557, 2.187) ( 0.113, -3.556, 2.187) ( 0.00, 0.01, 0.01) +185: 20 ( 49.465, -47.655, -7.150) ( 49.470, -47.643, -7.148) ( 0.01, 0.03, 0.03) +185: bond ( 19.007, -49.046, 12.655) ( 19.008, -49.035, 12.656) ( 0.01, 0.02, 0.00) +185: angle ( -5.104, -1.936, 0.159) ( -5.101, -1.936, 0.161) ( 0.06, 0.03, 0.03) +185: torsion ( -0.199, -6.185, -23.664) ( -0.199, -6.185, -23.664) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.484, 0.132, 14.849) ( -6.484, 0.132, 14.849) ( 0.00, 0.00, 0.00) +185: vdw ( 35.760, 9.512, 3.699) ( 35.761, 9.512, 3.699) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 37 ( 7.808, 6.534, 2.461) ( 7.812, 6.547, 2.466) ( 0.05, 0.20, 0.20) -185: bond ( -5.121, 18.462, -2.248) ( -5.120, 18.475, -2.248) ( 0.02, 0.07, 0.01) -185: angle ( 12.554, 2.071, -11.579) ( 12.556, 2.071, -11.575) ( 0.02, 0.01, 0.03) -185: torsion ( 8.704, 1.762, -5.344) ( 8.705, 1.762, -5.344) ( 0.01, 0.00, 0.00) +185: 21 ( 39.119, 10.672, 60.557) ( 39.124, 10.680, 60.564) ( 0.01, 0.07, 0.01) +185: bond ( 18.322, 36.440, 36.440) ( 18.324, 36.446, 36.446) ( 0.01, 0.02, 0.02) +185: angle ( -1.098, 0.558, -0.010) ( -1.095, 0.559, -0.009) ( 0.30, 0.07, 0.00) +185: torsion ( 0.352, -17.349, 17.172) ( 0.352, -17.349, 17.172) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.328, -15.761, 21.633) ( -8.328, -15.761, 21.633) ( 0.00, 0.00, 0.00) +185: vdw ( 21.543, -8.977, 6.954) ( 21.543, -8.977, 6.954) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 38 ( 4.689, 1.345, 14.511) ( 4.695, 1.349, 14.523) ( 0.11, 0.32, 0.08) -185: bond ( -4.521, -7.164, 18.317) ( -4.520, -7.162, 18.328) ( 0.02, 0.03, 0.06) -185: angle ( -8.158, 5.530, 0.150) ( -8.155, 5.532, 0.151) ( 0.04, 0.04, 0.01) -185: torsion ( 2.436, -2.304, -0.299) ( 2.436, -2.304, -0.299) ( 0.01, 0.01, 0.00) +185: 22 (-35.374, 34.391, 58.122) (-35.364, 34.395, 58.128) ( 0.03, 0.01, 0.01) +185: bond (-43.660, -2.568, 33.124) (-43.652, -2.568, 33.129) ( 0.02, 0.01, 0.01) +185: angle ( 0.091, -2.152, -0.047) ( 0.092, -2.149, -0.046) ( 0.01, 0.16, 0.01) +185: torsion ( 11.893, 6.719, 16.191) ( 11.893, 6.719, 16.191) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 14.933, 5.283, -3.657) ( 14.933, 5.283, -3.657) ( 0.00, 0.00, 0.00) +185: vdw ( -3.697, 32.392, 8.854) ( -3.697, 32.393, 8.854) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 39 ( -0.359, 4.608, 8.965) ( -0.353, 4.620, 8.968) ( 0.21, 0.28, 0.03) -185: bond ( -6.686, 18.075, -0.977) ( -6.685, 18.088, -0.977) ( 0.03, 0.07, 0.01) -185: angle (-13.717, -4.486, 10.782) (-13.713, -4.486, 10.784) ( 0.02, 0.01, 0.02) -185: torsion ( -5.879, -1.787, 7.143) ( -5.879, -1.787, 7.143) ( 0.00, 0.00, 0.01) +185: 23 (-10.234, 81.938, 8.082) (-10.225, 81.948, 8.084) ( 0.08, 0.01, 0.03) +185: bond ( 33.600, 40.238, 17.334) ( 33.605, 40.245, 17.335) ( 0.01, 0.02, 0.01) +185: angle ( 5.938, -5.064, 0.237) ( 5.940, -5.063, 0.239) ( 0.04, 0.03, 0.04) +185: torsion ( 6.440, 3.280, -20.101) ( 6.440, 3.280, -20.101) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 25.924, -7.195, -7.982) ( 25.924, -7.195, -7.982) ( 0.00, 0.00, 0.00) +185: vdw (-56.212, 43.484, 10.612) (-56.211, 43.485, 10.612) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 40 (-15.640, -4.131, 5.459) (-15.626, -4.128, 5.464) ( 0.09, 0.07, 0.09) -185: bond (-20.987, 1.060, 3.290) (-20.973, 1.060, 3.290) ( 0.06, 0.01, 0.01) -185: angle ( 1.888, -7.800, 14.544) ( 1.888, -7.797, 14.548) ( 0.01, 0.03, 0.03) -185: torsion ( -0.238, 1.144, -1.889) ( -0.238, 1.144, -1.888) ( 0.00, 0.04, 0.01) +185: 24 (-36.608, 7.264, -47.950) (-36.605, 7.267, -47.938) ( 0.01, 0.05, 0.03) +185: bond (-16.227, 10.670, -49.969) (-16.226, 10.670, -49.957) ( 0.01, 0.00, 0.02) +185: angle ( -0.546, 1.436, 0.484) ( -0.544, 1.439, 0.484) ( 0.11, 0.22, 0.02) +185: torsion (-18.485, -10.083, 3.851) (-18.486, -10.083, 3.851) ( 0.00, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 3.698, 1.465, -10.486) ( 3.698, 1.466, -10.486) ( 0.00, 0.00, 0.00) +185: vdw ( -1.349, 5.242, -2.315) ( -1.349, 5.242, -2.315) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 41 ( -2.868, -8.359, 8.203) ( -2.864, -8.346, 8.208) ( 0.14, 0.16, 0.06) -185: bond ( 5.462, -18.914, 2.362) ( 5.463, -18.901, 2.362) ( 0.02, 0.07, 0.01) -185: angle (-11.884, -1.457, 15.815) (-11.882, -1.457, 15.819) ( 0.02, 0.01, 0.02) -185: torsion ( -6.481, -1.186, 5.499) ( -6.480, -1.186, 5.499) ( 0.01, 0.00, 0.00) +185: ok 20 # gradients +185: ok 21 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (-153.373, -69.971, 55.658) (-153.332, -69.935, 55.694) ( 0.03, 0.05, 0.07) +185: bond (-118.434, -27.963, 117.758) (-118.409, -27.941, 117.778) ( 0.02, 0.08, 0.02) +185: angle ( -7.105, -15.058, -47.730) ( -7.090, -15.044, -47.715) ( 0.21, 0.09, 0.03) +185: torsion (-10.090, -9.856, -13.607) (-10.088, -9.856, -13.605) ( 0.01, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 10.035, 13.198, -15.473) ( 10.035, 13.198, -15.472) ( 0.00, 0.00, 0.00) +185: vdw (-17.745, -17.094, -0.764) (-17.744, -17.094, -0.764) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 42 ( 2.797, 3.776, 4.300) ( 2.801, 3.789, 4.303) ( 0.13, 0.35, 0.08) -185: bond ( -3.557, 12.409, -0.546) ( -3.556, 12.422, -0.546) ( 0.03, 0.10, 0.00) -185: angle ( 17.083, 5.825, 21.266) ( 17.086, 5.825, 21.269) ( 0.01, 0.00, 0.01) -185: torsion ( -0.038, -0.009, 0.033) ( -0.038, -0.009, 0.033) ( 0.00, 0.00, 0.00) +185: 2 ( -6.942, 13.081, 20.181) ( -6.908, 13.113, 20.212) ( 0.49, 0.24, 0.15) +185: bond ( 93.283, -23.271, -11.981) ( 93.302, -23.251, -11.964) ( 0.02, 0.09, 0.15) +187: # Unit tests for OBFormat +187: 1..4 +187: ok 1 +187: ok 2 +187: ok 3 +187: ok 4 +184/229 Test #187: test_format_1 .................... Passed 0.59 sec +test 188 + Start 188: test_formula_1 + +188: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formula" "1" +188: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +188: Environment variables: +188: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +188: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +188: Test timeout computed to be: 1500 +185: angle (-28.134, 11.848, 54.240) (-28.122, 11.859, 54.251) ( 0.04, 0.09, 0.02) +185: torsion (-32.898, 14.666, 8.358) (-32.896, 14.667, 8.361) ( 0.00, 0.01, 0.03) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-10.691, -14.448, -16.454) (-10.691, -14.448, -16.453) ( 0.00, 0.00, 0.00) +185: vdw (-39.193, 9.837, -30.436) (-39.192, 9.837, -30.436) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 43 ( 8.026, 3.053, 2.790) ( 8.040, 3.056, 2.793) ( 0.17, 0.09, 0.13) -185: bond ( 12.762, -0.692, -1.574) ( 12.775, -0.692, -1.574) ( 0.11, 0.01, 0.02) -185: angle ( 2.727, 6.099, 19.454) ( 2.727, 6.101, 19.457) ( 0.00, 0.04, 0.01) -185: torsion ( 0.016, -0.402, 0.307) ( 0.016, -0.402, 0.307) ( 0.00, 0.00, 0.00) +185: 3 ( 22.168, 8.186, -22.647) ( 22.201, 8.219, -22.615) ( 0.15, 0.41, 0.14) +185: bond ( 34.130, -72.157, 129.290) ( 34.151, -72.139, 129.309) ( 0.06, 0.03, 0.01) +185: angle ( -1.163, 40.049, -91.327) ( -1.152, 40.060, -91.316) ( 0.98, 0.03, 0.01) +185: torsion ( 9.461, 19.306, -33.473) ( 9.462, 19.309, -33.471) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -7.478, -1.951, -15.397) ( -7.478, -1.951, -15.397) ( 0.00, 0.00, 0.00) +185: vdw (-20.260, 20.988, -27.137) (-20.259, 20.989, -27.136) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 44 ( 1.200, 1.204, 8.941) ( 1.203, 1.208, 8.953) ( 0.28, 0.36, 0.14) -185: bond ( -2.604, -4.517, 11.804) ( -2.604, -4.515, 11.816) ( 0.02, 0.04, 0.10) -185: angle ( 16.627, 9.458, 7.279) ( 16.629, 9.461, 7.279) ( 0.01, 0.03, 0.01) -185: torsion ( 0.483, -0.369, -0.034) ( 0.483, -0.369, -0.034) ( 0.01, 0.00, 0.00) -185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw (-13.306, -3.369, -10.108) (-13.306, -3.369, -10.108) ( 0.00, 0.00, 0.00) +185: 4 ( 19.565, -52.815, 20.846) ( 19.599, -52.756, 21.009) ( 0.17, 0.11, 0.78) +185: bond ( 48.823, 84.861, -70.006) ( 48.843, 84.880, -69.987) ( 0.04, 0.02, 0.03) +185: angle ( -5.522, -77.195, 86.084) ( -5.510, -77.183, 86.093) ( 0.22, 0.02, 0.01) +185: torsion (-12.453, -18.900, -6.728) (-12.453, -18.900, -6.726) ( 0.00, 0.00, 0.03) +185: oop ( -0.003, -0.171, -0.864) ( -0.003, -0.144, -0.731) ( 0.00, 0.46, 11.49) +185: vdw (-11.280, -41.409, 12.360) (-11.279, -41.408, 12.360) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 45 ( 38.713, 44.328, 7.887) ( 38.722, 44.347, 7.854) ( 0.02, 0.04, 0.42) -185: bond ( 43.946, 43.820, 9.845) ( 43.953, 43.828, 9.845) ( 0.02, 0.02, 0.01) -185: angle ( -4.853, 4.607, 1.140) ( -4.851, 4.609, 1.140) ( 0.04, 0.04, 0.01) -185: torsion ( -0.054, 0.616, -2.505) ( -0.054, 0.616, -2.500) ( 0.00, 0.02, 0.19) -185: oop ( 0.003, -0.054, 0.231) ( 0.002, -0.045, 0.193) ( 0.00, 0.05, 0.89) -185: vdw ( -0.328, -4.660, -0.824) ( -0.328, -4.660, -0.824) ( 0.01, 0.00, 0.00) +185: 5 (-74.504, 88.704, -49.250) (-74.460, 88.676, -49.561) ( 0.06, 0.03, 0.63) +185: bond (-49.325, 74.332, -9.055) (-49.296, 74.356, -9.054) ( 0.06, 0.03, 0.02) +185: angle (-37.756, 68.135, -81.092) (-37.744, 68.149, -81.087) ( 0.03, 0.02, 0.01) +185: torsion ( 9.057, -4.154, 31.762) ( 9.058, -4.154, 31.771) ( 0.00, 0.02, 0.03) +185: oop ( -0.002, 0.412, 2.075) ( -0.002, 0.345, 1.748) ( 0.00, 2.74, 15.78) +185: vdw ( 3.522, -50.020, 7.060) ( 3.523, -50.020, 7.060) ( 0.04, 0.00, 0.01) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 46 (-18.395, 57.830, 23.586) (-18.389, 57.857, 23.541) ( 0.03, 0.05, 0.19) -185: bond (-10.669, 53.306, 13.917) (-10.668, 53.320, 13.918) ( 0.01, 0.03, 0.01) -185: angle ( 40.079, 7.653, 1.404) ( 40.082, 7.653, 1.404) ( 0.01, 0.00, 0.00) -185: torsion ( 0.080, -2.491, 9.598) ( 0.080, -2.490, 9.602) ( 0.00, 0.01, 0.05) -185: oop ( 0.007, -0.087, 0.339) ( 0.006, -0.074, 0.289) ( 0.00, 0.11, 1.71) -185: vdw (-47.891, -0.551, -1.672) (-47.889, -0.551, -1.672) ( 0.00, 0.00, 0.01) +185: 6 ( 33.890, -79.244, 24.868) ( 33.942, -79.224, 24.727) ( 0.15, 0.03, 0.56) +185: bond ( -0.246, 24.304, -2.518) ( -0.216, 24.326, -2.517) ( 0.72, 0.09, 0.05) +185: angle ( 17.675, -45.694, 20.609) ( 17.684, -45.680, 20.610) ( 0.05, 0.03, 0.01) +185: torsion ( -2.010, -7.625, -12.160) ( -2.010, -7.624, -12.145) ( 0.01, 0.01, 0.13) +185: oop ( -0.087, 0.129, 1.010) ( -0.074, 0.111, 0.851) ( 0.12, 0.23, 15.68) +185: vdw ( 18.558, -50.358, 17.928) ( 18.559, -50.356, 17.928) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 47 ( 12.896, -47.842, -29.476) ( 12.902, -47.867, -29.330) ( 0.05, 0.05, 0.50) -185: bond ( 16.083, -55.844, -15.523) ( 16.084, -55.831, -15.522) ( 0.01, 0.02, 0.01) -185: angle ( 16.899, 4.635, 0.843) ( 16.903, 4.635, 0.843) ( 0.02, 0.01, 0.00) -185: torsion ( -0.281, 4.759, -17.416) ( -0.281, 4.760, -17.411) ( 0.00, 0.01, 0.03) -185: oop ( -0.003, 0.252, -0.909) ( -0.003, 0.213, -0.768) ( 0.00, 0.98, 12.78) -185: vdw (-19.802, -1.643, 3.528) (-19.801, -1.643, 3.528) ( 0.01, 0.00, 0.00) +185: 7 ( -6.479, 29.201, -24.347) ( -6.453, 29.250, -24.212) ( 0.41, 0.17, 0.56) +185: bond (-86.066, 82.942, 2.549) (-86.047, 82.962, 2.567) ( 0.02, 0.02, 0.71) +185: angle ( 65.451, -10.781, -20.767) ( 65.463, -10.769, -20.759) ( 0.02, 0.11, 0.04) +185: torsion ( 4.651, -11.128, -21.212) ( 4.652, -11.128, -21.208) ( 0.02, 0.01, 0.02) +185: oop ( 0.039, -0.090, -0.588) ( 0.033, -0.075, -0.483) ( 0.03, 0.14, 6.18) +185: vdw ( 9.445, -31.740, 15.670) ( 9.446, -31.740, 15.671) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 48 (-13.369, -21.958, 16.625) (-13.356, -21.953, 16.629) ( 0.10, 0.02, 0.02) -185: bond (-18.943, -0.495, 4.460) (-18.930, -0.495, 4.461) ( 0.07, 0.00, 0.02) -185: angle ( 2.111, -25.347, 6.142) ( 2.111, -25.343, 6.145) ( 0.01, 0.02, 0.04) -185: torsion ( 2.357, 0.951, 10.106) ( 2.357, 0.952, 10.106) ( 0.00, 0.04, 0.00) +185: 8 (-50.352, -14.112, 19.394) (-50.316, -14.075, 19.428) ( 0.07, 0.26, 0.18) +185: bond ( -4.083, -21.222, -134.545) ( -4.063, -21.202, -134.526) ( 0.49, 0.09, 0.01) +185: angle (-64.949, 37.155, 145.170) (-64.935, 37.168, 145.182) ( 0.02, 0.04, 0.01) +185: torsion (-11.505, -5.383, 9.994) (-11.504, -5.381, 9.996) ( 0.01, 0.04, 0.03) +188: # Testing molecular formulas... 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.107, 2.933, -4.084) ( 1.107, 2.933, -4.084) ( 0.00, 0.00, 0.00) +185: vdw ( 30.185, -24.662, -1.225) ( 30.186, -24.661, -1.224) ( 0.00, 0.00, 0.02) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 49 ( 5.762, -15.925, 9.043) ( 5.768, -15.919, 9.052) ( 0.11, 0.04, 0.10) -185: bond ( 1.912, 1.900, 3.242) ( 1.915, 1.902, 3.250) ( 0.15, 0.15, 0.25) -185: angle (-32.893, -8.313, 24.245) (-32.891, -8.310, 24.246) ( 0.01, 0.04, 0.00) -185: torsion ( 0.587, 3.391, -2.331) ( 0.588, 3.391, -2.331) ( 0.03, 0.00, 0.01) +185: 9 ( 19.680, 49.353, 29.199) ( 19.719, 49.388, 29.233) ( 0.20, 0.07, 0.12) +185: bond (-47.975, 73.579, 64.884) (-47.954, 73.599, 64.903) ( 0.05, 0.03, 0.03) +185: angle ( 40.405, 20.098, -37.865) ( 40.420, 20.112, -37.852) ( 0.04, 0.07, 0.03) +185: torsion ( -6.307, -21.411, -22.443) ( -6.305, -21.409, -22.440) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 36.156, -12.903, -16.113) ( 36.157, -12.903, -16.113) ( 0.00, 0.00, 0.00) +185: vdw ( 33.556, -22.914, 24.622) ( 33.557, -22.913, 24.623) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 50 ( -1.794, 13.571, -14.957) ( -1.790, 13.584, -14.954) ( 0.22, 0.09, 0.02) -185: bond ( -5.047, 12.898, 0.979) ( -5.045, 12.910, 0.979) ( 0.04, 0.09, 0.01) -185: angle ( 6.345, 3.861, -18.227) ( 6.346, 3.862, -18.224) ( 0.03, 0.01, 0.01) -185: torsion ( -2.173, -0.796, -0.702) ( -2.172, -0.796, -0.702) ( 0.02, 0.01, 0.00) +185: 10 ( 15.692, 0.042, -50.217) ( 15.721, 0.074, -50.188) ( 0.19, 0.14, 0.06) +185: bond ( 17.964, 117.602, -67.197) ( 17.982, 117.622, -67.178) ( 0.10, 0.02, 0.03) +185: angle (-40.242, -75.341, 51.453) (-40.231, -75.329, 51.464) ( 0.03, 0.02, 0.02) +185: torsion ( 5.566, -24.566, -27.007) ( 5.566, -24.565, -27.008) ( 0.01, 0.00, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -0.919, -2.393, 2.993) ( -0.919, -2.392, 2.993) ( 0.00, 0.00, 0.00) +185: vdw ( 32.404, -17.654, -7.466) ( 32.405, -17.653, -7.466) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 51 ( 5.006, 11.117, -16.029) ( 5.019, 11.120, -16.025) ( 0.26, 0.02, 0.02) -185: bond ( 7.392, 0.592, -2.237) ( 7.405, 0.592, -2.236) ( 0.17, 0.01, 0.05) -185: angle (-10.078, 18.633, -28.438) (-10.078, 18.635, -28.435) ( 0.00, 0.01, 0.01) -185: torsion ( 0.198, 2.152, 1.225) ( 0.198, 2.152, 1.225) ( 0.00, 0.02, 0.01) +185: 11 (-21.940, 1.245, -20.594) (-21.909, 1.274, -20.565) ( 0.15, 2.34, 0.14) +185: bond (-151.842, -12.958, -56.391) (-151.822, -12.939, -56.372) ( 0.01, 0.14, 0.03) +185: angle (120.348, 37.858, 32.910) (120.361, 37.868, 32.920) ( 0.01, 0.03, 0.03) +185: torsion ( -1.948, 4.264, 6.229) ( -1.949, 4.263, 6.228) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 7.494, -10.259, 13.421) ( 7.494, -10.259, 13.422) ( 0.00, 0.00, 0.00) +185: vdw ( 11.501, -27.918, -3.341) ( 11.501, -27.917, -3.341) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 52 ( 0.874, 5.631, -19.225) ( 0.880, 5.637, -19.217) ( 0.47, 0.09, 0.05) -185: bond ( -6.958, -6.497, -10.205) ( -6.955, -6.494, -10.198) ( 0.05, 0.05, 0.07) -185: angle ( 6.830, 14.880, -14.137) ( 6.831, 14.882, -14.136) ( 0.02, 0.01, 0.01) -185: torsion ( 0.986, -0.661, -0.252) ( 0.986, -0.661, -0.252) ( 0.04, 0.01, 0.00) +185: 12 (-34.430, 10.516, 70.214) (-34.397, 10.554, 70.245) ( 0.10, 0.36, 0.04) +185: bond (-90.912, 117.802, 125.753) (-90.893, 117.824, 125.773) ( 0.02, 0.02, 0.02) +185: angle ( 31.272, -134.270, -78.723) ( 31.285, -134.256, -78.712) ( 0.04, 0.01, 0.01) +185: torsion ( 10.256, 30.515, 9.567) ( 10.257, 30.516, 9.568) ( 0.00, 0.00, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.017, -2.090, 5.369) ( 0.017, -2.090, 5.369) ( 0.00, 0.00, 0.00) +185: vdw ( 14.953, -3.531, 13.616) ( 14.954, -3.530, 13.617) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 53 (162.332, -31.360, 165.767) (162.312, -31.329, 165.841) ( 0.01, 0.10, 0.04) -185: bond ( 20.228, -169.925, 23.926) ( 20.227, -169.904, 23.926) ( 0.00, 0.01, 0.00) -185: angle ( 33.422, 5.569, 11.284) ( 33.427, 5.569, 11.285) ( 0.01, 0.00, 0.01) -185: torsion ( 11.888, -2.850, -30.292) ( 11.888, -2.850, -30.287) ( 0.01, 0.00, 0.01) -185: oop ( 0.236, -0.056, -0.599) ( 0.210, -0.050, -0.533) ( 0.62, 0.03, 3.94) -185: vdw ( 96.558, 135.903, 161.448) ( 96.559, 135.906, 161.451) ( 0.00, 0.00, 0.00) +185: 13 ( 1.059, 33.761, -43.609) ( 1.093, 33.795, -43.577) ( 3.21, 0.10, 0.07) +185: bond (132.862, -184.020, -37.633) (132.882, -184.000, -37.613) ( 0.02, 0.01, 0.05) +185: angle (-133.412, 190.940, 17.812) (-133.399, 190.953, 17.823) ( 0.01, 0.01, 0.06) +185: torsion ( -3.930, 23.835, -14.652) ( -3.929, 23.837, -14.651) ( 0.02, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 5.539, 3.005, -9.136) ( 5.539, 3.005, -9.136) ( 0.01, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 54 ( 6.868, -11.480, 4.680) ( 6.872, -11.467, 4.683) ( 0.07, 0.11, 0.06) -185: bond ( -3.346, -9.614, -0.475) ( -3.344, -9.602, -0.475) ( 0.05, 0.13, 0.00) -185: angle ( 4.186, -1.551, 1.860) ( 4.189, -1.551, 1.862) ( 0.07, 0.02, 0.12) -185: torsion ( -0.343, 0.074, 0.922) ( -0.343, 0.074, 0.923) ( 0.00, 0.00, 0.05) +185: 14 ( -9.168, -5.874, -3.147) ( -9.136, -5.841, -3.117) ( 0.35, 0.56, 0.96) +185: bond (-159.132, 160.549, -91.198) (-159.112, 160.569, -91.179) ( 0.01, 0.01, 0.02) +185: angle (137.891, -183.388, 64.718) (137.902, -183.377, 64.727) ( 0.01, 0.01, 0.01) +185: torsion ( 6.365, 0.090, 14.498) ( 6.366, 0.091, 14.500) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.371, -0.389, 2.373) ( 6.371, -0.389, 2.373) ( 0.00, 0.00, 0.00) +185: vdw ( 5.708, 16.876, 8.835) ( 5.708, 16.877, 8.835) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 55 ( 3.014, 2.398, 11.667) ( 3.022, 2.404, 11.675) ( 0.24, 0.24, 0.06) -185: bond ( -6.207, 5.487, 6.557) ( -6.202, 5.491, 6.563) ( 0.08, 0.07, 0.08) -185: angle ( 0.093, -6.009, 5.115) ( 0.096, -6.008, 5.117) ( 0.02, 0.02, 0.03) -185: torsion ( -0.228, -0.987, 0.610) ( -0.228, -0.987, 0.610) ( 0.00, 0.05, 0.01) +185: 15 (-22.747, -7.527, -2.453) (-22.715, -7.494, -2.424) ( 0.14, 0.44, 1.22) +185: bond ( 76.533, -190.531, 43.415) ( 76.553, -190.512, 43.434) ( 0.03, 0.01, 0.04) +185: angle (-103.016, 195.873, -65.251) (-103.005, 195.885, -65.243) ( 0.01, 0.01, 0.01) +185: torsion ( -9.947, 8.312, -0.300) ( -9.946, 8.313, -0.297) ( 0.01, 0.01, 0.06) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 9.356, 3.907, -0.615) ( 9.356, 3.907, -0.615) ( 0.00, 0.00, 0.00) +185: vdw ( 13.682, -21.181, 19.682) ( 13.683, -21.180, 19.683) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 56 ( 10.342, -0.931, -8.154) ( 10.346, -0.927, -8.142) ( 0.04, 0.42, 0.15) -185: bond ( -0.146, 4.226, -9.796) ( -0.146, 4.229, -9.784) ( 0.00, 0.05, 0.12) -185: angle ( 3.610, -6.420, -2.828) ( 3.614, -6.418, -2.828) ( 0.10, 0.03, 0.01) -185: torsion ( 0.452, -2.813, -1.222) ( 0.452, -2.812, -1.222) ( 0.00, 0.02, 0.01) +185: 16 ( -8.745, 0.117, 51.246) ( -8.712, 0.149, 51.276) ( 0.37, 0.37, 0.06) +185: bond (-75.225, 151.138, -61.792) (-75.205, 151.157, -61.773) ( 0.03, 0.01, 0.03) +185: angle ( 62.075, -144.854, 68.861) ( 62.087, -144.843, 68.870) ( 0.02, 0.01, 0.01) +185: torsion ( 7.495, -5.083, 45.088) ( 7.495, -5.082, 45.090) ( 0.00, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 6.425, 4.075, 5.692) ( 6.425, 4.075, 5.692) ( 0.00, 0.00, 0.00) +185: vdw ( -3.090, -1.084, -0.911) ( -3.090, -1.084, -0.911) ( 0.01, 0.04, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 57 ( -6.624, -14.288, -2.175) ( -6.621, -14.278, -2.169) ( 0.05, 0.07, 0.31) -185: bond ( 0.989, -14.292, -9.940) ( 0.989, -14.283, -9.936) ( 0.01, 0.07, 0.05) -185: angle ( 8.783, 7.248, -9.549) ( 8.785, 7.249, -9.547) ( 0.03, 0.01, 0.02) -185: torsion ( -9.476, -9.922, 13.320) ( -9.476, -9.922, 13.320) ( 0.00, 0.00, 0.00) +185: 17 ( 25.523, 1.799, -0.167) ( 25.556, 1.834, -0.136) ( 0.13, 1.97, 0.52) +185: bond (-18.136, -82.738, 108.231) (-18.117, -82.716, 108.249) ( 0.11, 0.03, 0.02) +185: angle ( 17.917, 69.072, -92.513) ( 17.930, 69.084, -92.502) ( 0.07, 0.02, 0.01) +185: torsion ( 17.104, 12.259, -16.637) ( 17.105, 12.260, -16.635) ( 0.01, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -6.919, 2.677, 3.994) ( -6.919, 2.677, 3.994) ( 0.00, 0.00, 0.00) +185: vdw ( 8.639, 3.206, 0.752) ( 8.639, 3.206, 0.752) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 58 ( 8.994, -1.935, -21.348) ( 9.005, -1.929, -21.345) ( 0.13, 0.30, 0.01) -185: bond ( 12.966, 7.217, -1.458) ( 12.977, 7.220, -1.458) ( 0.08, 0.05, 0.01) -185: angle ( 2.755, -7.423, -12.226) ( 2.756, -7.421, -12.223) ( 0.02, 0.03, 0.02) -185: torsion ( 2.153, -6.788, -14.449) ( 2.153, -6.787, -14.450) ( 0.00, 0.01, 0.00) +185: 18 ( -1.860, -10.840, 31.164) ( -1.831, -10.812, 31.192) ( 1.59, 0.26, 0.09) +185: bond ( 59.323, -67.341, -22.835) ( 59.341, -67.322, -22.816) ( 0.03, 0.03, 0.08) +185: angle (-73.315, 25.387, 34.174) (-73.305, 25.396, 34.183) ( 0.01, 0.03, 0.03) +185: torsion ( 17.309, 4.534, 25.099) ( 17.310, 4.534, 25.101) ( 0.00, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -8.881, 5.059, 6.785) ( -8.881, 5.059, 6.785) ( 0.00, 0.00, 0.00) +185: vdw ( -5.178, 26.580, -5.275) ( -5.177, 26.580, -5.275) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 59 ( -8.671, -11.979, -0.173) ( -8.660, -11.973, -0.169) ( 0.13, 0.05, 0.06) -185: bond (-16.832, -10.136, 1.712) (-16.822, -10.133, 1.713) ( 0.06, 0.04, 0.01) -185: angle ( 6.492, -9.808, 5.760) ( 6.493, -9.806, 5.763) ( 0.01, 0.02, 0.05) -185: torsion ( -0.020, -0.277, -1.833) ( -0.020, -0.276, -1.833) ( 0.00, 0.02, 0.02) +185: 19 (-12.415, -17.062, -31.821) (-12.385, -17.032, -31.792) ( 0.24, 0.17, 0.09) +185: bond (-106.875, -6.292, -41.131) (-106.856, -6.274, -41.113) ( 0.02, 0.29, 0.04) +185: angle ( 56.550, -8.060, 40.383) ( 56.559, -8.051, 40.392) ( 0.02, 0.12, 0.02) +185: torsion ( 10.529, -5.637, -24.337) ( 10.530, -5.635, -24.336) ( 0.00, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.689, 8.241, -5.813) ( 1.689, 8.241, -5.813) ( 0.00, 0.00, 0.00) +185: vdw ( 27.381, 2.927, -6.735) ( 27.381, 2.928, -6.735) ( 0.00, 0.02, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 60 ( 0.581, -21.765, 10.171) ( 0.590, -21.757, 10.175) ( 0.53, 0.03, 0.04) -185: bond ( 15.609, -12.895, 6.060) ( 15.617, -12.890, 6.061) ( 0.05, 0.04, 0.02) -185: angle ( -5.964, -6.114, 2.360) ( -5.963, -6.113, 2.363) ( 0.02, 0.02, 0.12) -185: torsion ( -8.008, -7.854, 3.930) ( -8.008, -7.853, 3.930) ( 0.01, 0.01, 0.01) +185: 20 (-21.251, 7.931, 21.259) (-21.222, 7.962, 21.288) ( 0.14, 0.38, 0.14) +185: bond ( 23.687, -49.666, 112.171) ( 23.705, -49.648, 112.191) ( 0.08, 0.04, 0.02) +185: angle ( 5.209, 34.652, -63.076) ( 5.219, 34.662, -63.067) ( 0.18, 0.03, 0.01) +185: torsion (-21.776, -6.463, 0.221) (-21.775, -6.461, 0.222) ( 0.01, 0.02, 0.00) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.057, 5.099, -2.180) ( -1.057, 5.099, -2.179) ( 0.00, 0.00, 0.01) +185: vdw (-28.372, 29.408, -28.058) (-28.371, 29.410, -28.058) ( 0.00, 0.01, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 61 ( 2.912, 13.405, 16.850) ( 2.914, 13.409, 16.863) ( 0.09, 0.03, 0.08) -185: bond ( -1.242, -3.976, 13.089) ( -1.242, -3.975, 13.101) ( 0.01, 0.03, 0.10) -185: angle ( -1.996, 20.852, 6.138) ( -1.994, 20.855, 6.138) ( 0.09, 0.01, 0.00) -185: torsion ( 5.685, -0.198, 0.479) ( 5.686, -0.198, 0.479) ( 0.01, 0.00, 0.00) +185: 21 ( 24.080, -69.418, -20.760) ( 24.120, -69.382, -20.722) ( 0.16, 0.05, 0.18) +185: bond (135.254, -12.790, -16.925) (135.277, -12.771, -16.904) ( 0.02, 0.15, 0.12) +185: angle (-108.854, -51.139, -21.709) (-108.838, -51.125, -21.694) ( 0.01, 0.03, 0.07) +185: torsion (-15.523, -14.689, 20.072) (-15.522, -14.687, 20.073) ( 0.01, 0.02, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 0.465, -3.273, -2.855) ( 0.465, -3.273, -2.855) ( 0.00, 0.00, 0.00) +185: vdw ( 13.203, 9.200, -2.198) ( 13.203, 9.201, -2.198) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 62 ( 0.638, 16.986, 4.348) ( 0.648, 16.991, 4.350) ( 0.67, 0.04, 0.06) -185: bond ( 10.808, 6.980, -0.988) ( 10.817, 6.984, -0.988) ( 0.09, 0.06, 0.01) -185: angle ( -6.882, 12.809, 15.223) ( -6.881, 12.811, 15.225) ( 0.01, 0.01, 0.01) -185: torsion ( -2.284, 2.981, -3.935) ( -2.284, 2.981, -3.935) ( 0.01, 0.01, 0.01) +185: 22 ( 5.068, -3.362, 12.702) ( 5.098, -3.332, 12.731) ( 0.59, 0.88, 0.24) +185: bond ( 36.092, -60.119, -133.482) ( 36.109, -60.101, -133.463) ( 0.05, 0.03, 0.01) +185: angle (-21.003, 23.373, 98.749) (-20.993, 23.382, 98.758) ( 0.05, 0.04, 0.01) +185: torsion ( 4.464, -11.648, 6.174) ( 4.466, -11.646, 6.175) ( 0.03, 0.01, 0.01) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( -1.004, -5.785, -5.952) ( -1.004, -5.784, -5.952) ( 0.00, 0.00, 0.00) +185: vdw (-14.485, 45.031, 41.261) (-14.484, 45.032, 41.261) ( 0.01, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: 63 ( -5.490, 12.050, 9.477) ( -5.480, 12.057, 9.480) ( 0.17, 0.06, 0.04) -185: bond ( -8.767, 6.776, -2.293) ( -8.759, 6.781, -2.292) ( 0.10, 0.07, 0.03) -185: angle ( 5.404, 14.181, 21.304) ( 5.405, 14.183, 21.306) ( 0.02, 0.01, 0.01) -185: torsion ( -3.779, -3.434, 4.280) ( -3.778, -3.434, 4.281) ( 0.00, 0.00, 0.01) +185: 23 ( -1.075, 35.661, -27.232) ( -1.043, 35.694, -27.200) ( 3.02, 0.09, 0.12) +185: bond (-59.491, -98.316, 109.543) (-59.471, -98.297, 109.562) ( 0.03, 0.02, 0.02) +185: angle ( 78.747, 50.708, -103.048) ( 78.758, 50.719, -103.037) ( 0.01, 0.02, 0.01) +185: torsion ( -2.005, 47.425, -9.989) ( -2.004, 47.427, -9.987) ( 0.04, 0.00, 0.02) 185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: vdw ( 1.652, -5.474, -13.815) ( 1.652, -5.474, -13.814) ( 0.00, 0.00, 0.00) +185: vdw (-18.327, 35.843, -23.738) (-18.326, 35.844, -23.737) ( 0.00, 0.00, 0.00) 185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -185: ok 36 # gradients -185: 1..36 -183/229 Test #185: test_ffuff_1 ..................... Passed 3.09 sec -test 186 - Start 186: test_formalcharge_1 - -186: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formalcharge" "1" -186: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -186: Environment variables: -186: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -186: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -186: Test timeout computed to be: 1500 -186: # Testing molecular formal charges... -186: ok 1 -186: 1..1 -184/229 Test #186: test_formalcharge_1 .............. Passed 0.22 sec -test 187 - Start 187: test_format_1 - -187: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "format" "1" -187: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -187: Environment variables: -187: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -187: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -187: Test timeout computed to be: 1500 -187: # Unit tests for OBFormat -187: 1..4 -187: ok 1 -187: ok 2 -187: ok 3 -187: ok 4 -185/229 Test #187: test_format_1 .................... Passed 0.19 sec -test 188 - Start 188: test_formula_1 - -188: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "formula" "1" -188: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -188: Environment variables: -188: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -188: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -188: Test timeout computed to be: 1500 -188: # Testing molecular formulas... +185: 24 (-21.460, 28.710, 24.501) (-21.427, 28.742, 24.531) ( 0.16, 0.11, 0.13) +185: bond (149.796, -96.925, -10.303) (149.815, -96.904, -10.285) ( 0.01, 0.02, 0.18) +185: angle (-115.617, 81.993, 71.317) (-115.605, 82.004, 71.327) ( 0.01, 0.01, 0.01) +185: torsion (-28.846, 17.622, 6.086) (-28.845, 17.623, 6.089) ( 0.00, 0.01, 0.04) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-26.793, 26.019, -42.600) (-26.792, 26.020, -42.599) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 4.159, -42.273, -21.119) ( 4.195, -42.234, -21.085) ( 0.87, 0.09, 0.16) +185: bond (-129.458, -4.452, 152.042) (-129.438, -4.431, 152.061) ( 0.02, 0.47, 0.01) +185: angle (127.747, -66.671, -101.924) (127.761, -66.657, -101.913) ( 0.01, 0.02, 0.01) +185: torsion ( 15.740, -13.912, -52.855) ( 15.741, -13.910, -52.852) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -9.870, 42.763, -18.381) ( -9.869, 42.764, -18.381) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 ( 54.252, 2.864, 38.220) ( 54.289, 2.927, 38.404) ( 0.07, 2.20, 0.48) +185: bond (116.744, 8.696, -58.261) (116.765, 8.717, -58.240) ( 0.02, 0.24, 0.04) +185: angle (-44.442, -21.743, 72.828) (-44.426, -21.729, 72.841) ( 0.04, 0.07, 0.02) +185: torsion ( -9.082, -1.376, 27.007) ( -9.081, -1.373, 27.010) ( 0.01, 0.19, 0.01) +185: oop ( 0.010, -0.147, -0.875) ( 0.007, -0.123, -0.729) ( 0.00, 0.36, 12.86) +185: vdw ( -8.978, 17.434, -2.478) ( -8.977, 17.435, -2.478) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 ( -4.690, -0.608, -12.611) ( -4.661, -0.578, -12.582) ( 0.63, 1.82, 0.24) +185: bond ( 38.557, -66.637, -124.644) ( 38.575, -66.619, -124.625) ( 0.05, 0.03, 0.02) +185: angle (-16.684, 68.990, 73.148) (-16.674, 69.000, 73.157) ( 0.06, 0.01, 0.01) +185: torsion (-18.479, -14.465, 0.974) (-18.478, -14.463, 0.974) ( 0.01, 0.01, 0.04) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 188: ok 1 # molecular formula 188: ok 2 # molecular weight 188: ok 3 # molecular exact mass @@ -62864,6 +62560,51 @@ 188: ok 456 # molecular exact mass after hydrogen addition 188: ok 457 # molecular formula 188: ok 458 # molecular weight +185: vdw ( -8.085, 11.503, 37.911) ( -8.084, 11.504, 37.911) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (141.957, 62.584, 24.275) (141.982, 62.594, 24.302) ( 0.02, 0.02, 0.11) +185: bond (187.677, 96.952, 6.946) (187.700, 96.958, 6.963) ( 0.01, 0.01, 0.25) +185: angle (-29.664, 0.677, 50.012) (-29.662, 0.680, 50.021) ( 0.01, 0.21, 0.02) +185: torsion ( -0.245, -22.328, -25.408) ( -0.245, -22.328, -25.407) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-15.811, -12.717, -7.275) (-15.810, -12.717, -7.275) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( 44.583, -7.909, -27.026) ( 44.587, -7.903, -27.014) ( 0.01, 0.08, 0.04) +185: bond ( 3.150, -7.872, -16.573) ( 3.150, -7.869, -16.562) ( 0.01, 0.03, 0.07) +185: angle ( -2.086, -9.527, 4.128) ( -2.083, -9.524, 4.129) ( 0.15, 0.03, 0.02) +185: torsion ( 36.936, 6.164, 4.096) ( 36.937, 6.164, 4.096) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 6.582, 3.325, -18.678) ( 6.583, 3.326, -18.677) ( 0.01, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (-15.966, 20.151, 24.480) (-15.961, 20.156, 24.493) ( 0.03, 0.03, 0.05) +185: bond ( -7.259, 10.575, 35.044) ( -7.259, 10.576, 35.056) ( 0.00, 0.01, 0.03) +185: angle ( -6.563, 7.386, -3.588) ( -6.559, 7.389, -3.587) ( 0.05, 0.04, 0.01) +185: torsion (-23.887, 13.197, -8.927) (-23.886, 13.198, -8.927) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 21.742, -11.007, 1.952) ( 21.743, -11.006, 1.952) ( 0.01, 0.01, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 ( 28.424, 7.133, -42.440) ( 28.429, 7.138, -42.428) ( 0.02, 0.08, 0.03) +185: bond ( 3.220, -5.723, -17.457) ( 3.220, -5.722, -17.445) ( 0.01, 0.02, 0.07) +185: angle ( -2.774, 10.732, -4.033) ( -2.771, 10.735, -4.032) ( 0.12, 0.03, 0.01) +185: torsion ( 22.776, 30.753, -5.883) ( 22.777, 30.754, -5.883) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 5.202, -28.629, -15.067) ( 5.203, -28.628, -15.067) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 ( 94.571, 22.195, -55.139) ( 94.577, 22.200, -55.127) ( 0.01, 0.02, 0.02) +185: bond ( 6.823, -15.057, -30.941) ( 6.824, -15.054, -30.931) ( 0.01, 0.02, 0.03) +185: angle ( 14.968, 11.099, -2.101) ( 14.971, 11.102, -2.101) ( 0.02, 0.03, 0.03) +185: torsion ( 41.437, 24.281, -2.676) ( 41.437, 24.281, -2.676) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 31.343, 1.871, -19.420) ( 31.344, 1.872, -19.420) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 (-25.643, 6.133, -28.436) (-25.635, 6.137, -28.427) ( 0.03, 0.06, 0.03) +185: bond (-20.780, 4.981, -23.834) (-20.774, 4.982, -23.826) ( 0.03, 0.00, 0.03) +185: angle ( 17.263, -7.511, -16.624) ( 17.264, -7.508, -16.622) ( 0.01, 0.04, 0.01) +185: torsion (-14.457, 3.681, 13.374) (-14.456, 3.681, 13.374) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -7.669, 4.981, -1.353) ( -7.669, 4.982, -1.352) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 ( 21.404, 9.267, 51.371) ( 21.409, 9.272, 51.382) ( 0.03, 0.06, 0.02) 188: ok 459 # molecular exact mass 188: ok 460 # molecular hydrogen-added formula 188: ok 461 # molecule + hydrogens weight @@ -62978,50 +62719,6 @@ 188: ok 570 # molecular exact mass after hydrogen addition 188: ok 571 # molecular formula 188: ok 572 # molecular weight -181: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) -181: bond ( 3.564, 5.536, -13.771) ( 3.564, 5.537, -13.769) ( 0.01, 0.01, 0.02) -181: angle ( 4.272, 0.896, 1.466) ( 4.273, 0.896, 1.466) ( 0.01, 0.04, 0.01) -181: strbnd ( -1.404, -0.280, 0.081) ( -1.404, -0.280, 0.081) ( 0.00, 0.00, 0.00) -181: torsion ( -0.176, -0.765, -0.353) ( -0.176, -0.765, -0.353) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -3.070, -1.039, 0.017) ( -3.070, -1.039, 0.017) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 36 ( 12.939, -0.809, 0.266) ( 12.942, -0.808, 0.266) ( 0.02, 0.05, 0.02) -181: bond ( 14.948, -0.872, -2.186) ( 14.951, -0.871, -2.186) ( 0.02, 0.01, 0.01) -181: angle ( -0.194, -0.295, -1.209) ( -0.194, -0.294, -1.209) ( 0.00, 0.01, 0.05) -181: strbnd ( -0.620, 0.104, 0.833) ( -0.620, 0.104, 0.833) ( 0.00, 0.00, 0.00) -181: torsion ( 0.055, 0.235, 0.284) ( 0.055, 0.235, 0.284) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.250, 0.018, 2.544) ( -1.250, 0.018, 2.544) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 37 ( -3.970, 10.635, 0.243) ( -3.969, 10.638, 0.244) ( 0.02, 0.03, 0.02) -181: bond ( -3.964, 14.301, -1.740) ( -3.964, 14.304, -1.740) ( 0.01, 0.02, 0.01) -181: angle ( 0.591, -0.040, -1.679) ( 0.592, -0.040, -1.678) ( 0.03, 0.00, 0.03) -181: strbnd ( 0.204, -0.463, 0.799) ( 0.204, -0.463, 0.799) ( 0.00, 0.00, 0.00) -181: torsion ( 1.285, 0.262, -0.775) ( 1.285, 0.262, -0.775) ( 0.00, 0.00, 0.00) -181: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.086, -3.424, 3.639) ( -2.086, -3.424, 3.639) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 38 ( -0.865, -4.190, 12.257) ( -0.865, -4.189, 12.259) ( 0.07, 0.02, 0.02) -181: bond ( -3.389, -5.369, 13.737) ( -3.388, -5.369, 13.739) ( 0.01, 0.01, 0.02) -181: angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) -181: strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) -181: torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) -181: bond ( -5.175, 13.998, -0.756) ( -5.174, 14.001, -0.756) ( 0.01, 0.02, 0.01) -181: angle ( -1.747, -0.629, 0.301) ( -1.746, -0.629, 0.301) ( 0.03, 0.00, 0.01) -181: strbnd ( 0.846, -0.285, 0.215) ( 0.846, -0.285, 0.215) ( 0.00, 0.00, 0.00) -181: torsion ( -0.933, -0.284, 1.129) ( -0.933, -0.284, 1.129) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 4.643, -1.758, -2.190) ( 4.643, -1.758, -2.190) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 188: ok 573 # molecular exact mass 188: ok 574 # molecular hydrogen-added formula 188: ok 575 # molecule + hydrogens weight @@ -63476,6 +63173,51 @@ 188: ok 1024 # molecular hydrogen-added formula 188: ok 1025 # molecule + hydrogens weight 188: ok 1026 # molecular exact mass after hydrogen addition +185: bond (-15.107, 13.559, 27.613) (-15.105, 13.561, 27.622) ( 0.02, 0.02, 0.03) +185: angle ( 27.787, -5.154, 17.724) ( 27.789, -5.151, 17.725) ( 0.01, 0.05, 0.01) +185: torsion ( 30.926, -5.029, 19.380) ( 30.927, -5.029, 19.381) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-22.202, 5.891, -13.347) (-22.202, 5.891, -13.346) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 ( 16.406, -38.434, -25.285) ( 16.411, -38.430, -25.273) ( 0.03, 0.01, 0.05) +185: bond ( 9.915, -9.714, -27.660) ( 9.916, -9.713, -27.649) ( 0.01, 0.01, 0.04) +185: angle ( 12.153, -6.961, 6.804) ( 12.156, -6.959, 6.804) ( 0.02, 0.03, 0.01) +185: torsion ( 0.506, -26.055, 9.335) ( 0.506, -26.055, 9.335) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -6.167, 4.296, -13.763) ( -6.166, 4.297, -13.763) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 ( -0.427, 41.149, -10.757) ( -0.423, 41.163, -10.754) ( 0.18, 0.03, 0.03) +185: bond ( -6.965, 35.011, -3.353) ( -6.964, 35.024, -3.353) ( 0.01, 0.04, 0.00) +185: angle ( 10.464, 3.532, 15.148) ( 10.467, 3.532, 15.151) ( 0.03, 0.01, 0.02) +185: torsion ( 7.604, 0.364, -11.995) ( 7.604, 0.364, -11.994) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-11.531, 2.243, -10.558) (-11.530, 2.243, -10.558) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 ( -8.832, 62.541, 30.027) ( -8.828, 62.544, 30.039) ( 0.05, 0.00, 0.04) +185: bond (-10.934, 3.951, 30.250) (-10.933, 3.951, 30.262) ( 0.01, 0.00, 0.04) +185: angle ( -6.824, 19.150, -4.966) ( -6.821, 19.152, -4.965) ( 0.04, 0.01, 0.01) +185: torsion ( -0.136, 45.168, -5.947) ( -0.136, 45.168, -5.947) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 9.062, -5.728, 10.689) ( 9.063, -5.727, 10.689) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 ( 3.940, -39.525, 28.389) ( 3.944, -39.511, 28.392) ( 0.12, 0.03, 0.01) +185: bond ( 5.472, -27.716, -2.162) ( 5.472, -27.702, -2.162) ( 0.01, 0.05, 0.00) +185: angle ( 28.211, 6.634, -13.586) ( 28.215, 6.634, -13.584) ( 0.01, 0.00, 0.02) +185: torsion (-11.974, -5.473, 39.824) (-11.973, -5.473, 39.824) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-17.770, -12.970, 4.314) (-17.769, -12.970, 4.314) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 39 (-11.360, 9.849, -23.675) (-11.361, 9.882, -23.568) ( 0.01, 0.33, 0.45) +185: bond ( -1.097, 20.505, -3.627) ( -1.097, 20.519, -3.627) ( 0.01, 0.07, 0.01) +185: angle (-28.664, -1.892, -2.033) (-28.661, -1.892, -2.033) ( 0.01, 0.00, 0.00) +185: torsion ( 2.012, -3.156, -18.466) ( 2.012, -3.156, -18.462) ( 0.00, 0.00, 0.02) +185: oop ( 0.044, -0.132, -0.759) ( 0.038, -0.114, -0.657) ( 0.02, 0.23, 7.78) +185: vdw ( 16.346, -5.476, 1.211) ( 16.347, -5.476, 1.211) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 40 ( 36.308, 6.034, 29.955) ( 36.314, 6.038, 29.964) ( 0.02, 0.07, 0.03) +185: bond ( 18.767, -10.397, 28.481) ( 18.771, -10.396, 28.490) ( 0.02, 0.01, 0.03) +185: angle ( -1.700, 6.406, 3.457) ( -1.698, 6.409, 3.458) ( 0.11, 0.05, 0.02) +185: torsion ( 16.501, 18.716, -4.044) ( 16.502, 18.716, -4.043) ( 0.00, 0.00, 0.00) 188: ok 1027 # molecular formula 188: ok 1028 # molecular weight 188: ok 1029 # molecular exact mass @@ -64083,7 +63825,51 @@ 188: ok 1631 # molecule + hydrogens weight 188: ok 1632 # molecular exact mass after hydrogen addition 188: 1..1632 -186/229 Test #188: test_formula_1 ................... Passed 0.38 sec +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 2.739, -8.691, 2.060) ( 2.739, -8.691, 2.060) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 41 ( -3.055, -21.255, -46.663) ( -3.049, -21.250, -46.653) ( 0.18, 0.02, 0.02) +185: bond ( 18.481, -11.472, -29.819) ( 18.484, -11.471, -29.810) ( 0.02, 0.01, 0.03) +185: angle ( 2.922, 21.454, -6.444) ( 2.924, 21.456, -6.443) ( 0.07, 0.01, 0.01) +185: torsion (-22.485, -13.659, -8.686) (-22.484, -13.659, -8.686) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.973, -17.577, -1.714) ( -1.973, -17.577, -1.714) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 42 (-17.819, 36.412, 43.503) (-17.816, 36.415, 43.517) ( 0.02, 0.01, 0.03) +185: bond ( -7.195, -1.910, 37.298) ( -7.195, -1.910, 37.312) ( 0.00, 0.01, 0.04) +185: angle (-15.370, 18.468, -2.018) (-15.367, 18.471, -2.018) ( 0.02, 0.01, 0.00) +185: torsion ( -1.188, 41.884, 1.915) ( -1.188, 41.884, 1.915) ( 0.03, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 5.934, -22.031, 6.308) ( 5.934, -22.030, 6.308) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 43 ( 4.327, -52.811, 8.132) ( 4.332, -52.800, 8.135) ( 0.11, 0.02, 0.03) +185: bond ( 15.124, -34.548, -10.635) ( 15.126, -34.538, -10.634) ( 0.01, 0.03, 0.01) +185: angle ( 2.229, 8.850, -25.573) ( 2.232, 8.850, -25.570) ( 0.11, 0.01, 0.01) +185: torsion (-14.616, -17.750, 36.861) (-14.616, -17.750, 36.861) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.589, -9.362, 7.479) ( 1.590, -9.362, 7.479) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 44 (-18.443, 12.453, 56.330) (-18.440, 12.458, 56.341) ( 0.02, 0.04, 0.02) +185: bond ( 14.507, 17.400, 38.285) ( 14.508, 17.402, 38.296) ( 0.01, 0.01, 0.03) +185: angle (-18.110, 22.092, -3.181) (-18.108, 22.095, -3.180) ( 0.01, 0.01, 0.02) +185: torsion (-21.422, -19.062, 16.778) (-21.422, -19.062, 16.778) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 6.582, -7.977, 4.447) ( 6.582, -7.977, 4.447) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 45 ( 50.114, 12.768, -16.909) ( 50.124, 12.772, -16.904) ( 0.02, 0.03, 0.03) +185: bond ( 28.379, -12.263, -17.863) ( 28.388, -12.261, -17.859) ( 0.03, 0.01, 0.02) +185: angle ( -7.540, -4.218, -9.092) ( -7.539, -4.216, -9.090) ( 0.01, 0.06, 0.02) +185: torsion ( 15.446, 29.140, 4.546) ( 15.446, 29.140, 4.545) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 13.829, 0.108, 5.500) ( 13.830, 0.108, 5.500) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 46 ( 17.258, -74.872, -16.201) ( 17.261, -74.865, -16.188) ( 0.02, 0.01, 0.08) +185: bond ( 2.525, -6.603, -19.217) ( 2.525, -6.602, -19.205) ( 0.00, 0.02, 0.06) +185: angle ( -4.537, 11.154, -4.432) ( -4.534, 11.157, -4.431) ( 0.07, 0.03, 0.01) +185: torsion ( 6.819, -47.163, 17.109) ( 6.819, -47.162, 17.108) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 12.449, -32.261, -9.660) ( 12.450, -32.259, -9.660) ( 0.01, 0.01, 0.00) +185/229 Test #188: test_formula_1 ................... Passed 0.99 sec test 189 Start 189: test_internalcoord_1 @@ -64093,11 +63879,56 @@ 189: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 189: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 189: Test timeout computed to be: 1500 +183: electro ( -0.581, -0.048, -0.068) ( -0.581, -0.048, -0.068) ( 0.00, 0.00, 0.00) +183: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) +183: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) +183: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) +183: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) +183: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) +183: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) +183: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) +183: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) +183: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) +183: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) +183: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) +183: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) +183: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) +183: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) +183: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) +183: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) +183: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) +183: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) +183: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) +183: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) +183: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) +183: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) +183: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) +183: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) 189: # Unit tests for z-matrix conversion 189: 1..2 189: ok 1 189: ok 2 -187/229 Test #189: test_internalcoord_1 ............. Passed 0.04 sec +186/229 Test #189: test_internalcoord_1 ............. Passed 0.08 sec test 190 Start 190: test_invalidsmarts_1 @@ -64107,51 +63938,51 @@ 190: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 190: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 190: Test timeout computed to be: 1500 -183: torsion ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.183, 0.066, -0.115) ( 0.183, 0.066, -0.115) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 7 ( 14.159, -16.794, -29.238) ( 14.160, -16.793, -29.236) ( 0.01, 0.01, 0.01) -183: bond ( -9.329, -13.205, -22.882) ( -9.329, -13.205, -22.880) ( 0.00, 0.01, 0.01) -183: angle ( 2.378, -0.394, -0.743) ( 2.378, -0.394, -0.742) ( 0.02, 0.01, 0.01) -183: strbnd ( 13.873, -2.530, -4.384) ( 13.873, -2.530, -4.384) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.001, 0.000) ( 0.000, -0.001, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.238, -0.665, -1.230) ( 7.238, -0.665, -1.230) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 8 ( 27.412, -19.113, -1.101) ( 27.414, -19.112, -1.100) ( 0.01, 0.00, 0.05) -183: bond ( 28.025, -0.000, -0.000) ( 28.028, 0.000, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( -0.000, -2.447, -0.010) ( 0.000, -2.447, -0.009) ( 0.00, 0.02, 0.00) -183: strbnd ( 0.148, -14.767, -0.000) ( 0.148, -14.767, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.762, -1.899, -1.090) ( -0.762, -1.899, -1.090) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 (-19.291, -2.738, 27.067) (-19.291, -2.737, 27.069) ( 0.00, 0.04, 0.01) -183: bond ( -9.334, 13.208, 22.872) ( -9.334, 13.209, 22.874) ( 0.00, 0.01, 0.01) -183: angle ( -1.157, -2.100, 0.740) ( -1.157, -2.099, 0.740) ( 0.03, 0.02, 0.01) -183: strbnd ( -7.020, -12.229, 4.389) ( -7.020, -12.229, 4.389) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, -0.000, 0.000) ( 0.000, -0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.780, -1.617, -0.934) ( -1.780, -1.617, -0.934) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 10 (-19.016, -5.032, -27.526) (-19.015, -5.031, -27.524) ( 0.00, 0.02, 0.01) -183: bond ( -9.322, 13.191, -22.863) ( -9.321, 13.191, -22.861) ( 0.00, 0.01, 0.01) -183: angle ( -1.152, -2.108, -0.747) ( -1.152, -2.107, -0.746) ( 0.03, 0.02, 0.01) -183: strbnd ( -7.016, -12.234, -4.385) ( -7.016, -12.234, -4.385) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.000, -0.000) ( 0.001, -0.000, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.527, -3.881, 0.468) ( -1.527, -3.881, 0.468) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 11 ( 27.424, 10.493, 15.999) ( 27.427, 10.494, 16.000) ( 0.01, 0.01, 0.00) -183: bond ( 28.025, -0.007, -0.015) ( 28.028, -0.007, -0.015) ( 0.01, 0.00, 0.00) -183: angle ( 0.001, 1.221, 2.128) ( 0.001, 1.221, 2.129) ( 0.00, 0.03, 0.02) -183: strbnd ( 0.159, 7.384, 12.785) ( 0.159, 7.384, 12.785) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.001, -0.001) ( -0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.761, 1.895, 1.101) ( -0.761, 1.895, 1.101) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 12 (-19.052, 26.348, -9.424) (-19.051, 26.349, -9.422) ( 0.00, 0.00, 0.02) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 47 ( -2.346, 17.106, 26.971) ( -2.338, 17.112, 26.979) ( 0.34, 0.04, 0.03) +185: bond (-24.673, 23.429, 25.665) (-24.669, 23.434, 25.670) ( 0.02, 0.02, 0.02) +185: angle (-11.688, -14.038, 1.582) (-11.686, -14.036, 1.584) ( 0.02, 0.02, 0.12) +185: torsion ( 5.673, -11.971, 16.379) ( 5.673, -11.971, 16.379) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 28.343, 19.686, -16.655) ( 28.344, 19.686, -16.654) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 48 ( 3.916, -11.977, -70.615) ( 3.923, -11.969, -70.610) ( 0.19, 0.06, 0.01) +185: bond ( 23.281, -24.777, -18.786) ( 23.286, -24.772, -18.783) ( 0.02, 0.02, 0.02) +185: angle ( -3.238, 3.945, -9.218) ( -3.236, 3.946, -9.216) ( 0.06, 0.04, 0.02) +185: torsion (-16.522, 17.754, -43.899) (-16.523, 17.754, -43.899) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.395, -8.898, 1.288) ( 0.396, -8.898, 1.288) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 49 ( 32.071, -33.304, 25.059) ( 32.075, -33.300, 25.072) ( 0.01, 0.01, 0.05) +185: bond ( 1.999, -6.832, 29.850) ( 1.998, -6.831, 29.863) ( 0.00, 0.01, 0.04) +185: angle ( -7.301, -5.703, -0.816) ( -7.298, -5.700, -0.815) ( 0.04, 0.05, 0.01) +185: torsion ( 29.488, -23.263, -7.295) ( 29.488, -23.262, -7.295) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 7.885, 2.492, 3.320) ( 7.886, 2.493, 3.320) ( 0.00, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 50 (-42.456, 36.563, 2.121) (-42.451, 36.570, 2.129) ( 0.01, 0.02, 0.40) +185: bond (-12.892, 19.154, 24.179) (-12.890, 19.158, 24.186) ( 0.01, 0.02, 0.03) +185: angle ( 2.102, -1.369, 2.203) ( 2.104, -1.367, 2.204) ( 0.12, 0.14, 0.05) +185: torsion (-23.627, 17.730, -26.636) (-23.626, 17.730, -26.636) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.039, 1.048, 2.375) ( -8.039, 1.049, 2.375) ( 0.00, 0.04, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 51 ( 52.952, -9.860, -46.709) ( 52.958, -9.855, -46.698) ( 0.01, 0.05, 0.02) +185: bond (-15.220, 19.983, -45.230) (-15.219, 19.985, -45.219) ( 0.01, 0.01, 0.02) +185: angle (-20.705, -20.061, -1.898) (-20.702, -20.058, -1.898) ( 0.01, 0.01, 0.03) +185: torsion ( 29.317, -32.429, -24.199) ( 29.317, -32.428, -24.198) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 59.560, 22.646, 24.617) ( 59.562, 22.646, 24.618) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 52 (-30.119, 0.338, 61.014) (-30.115, 0.342, 61.026) ( 0.01, 0.13, 0.02) +185: bond ( 12.586, -9.382, 34.918) ( 12.587, -9.382, 34.929) ( 0.01, 0.01, 0.03) +185: angle ( -6.602, 16.545, 6.822) ( -6.600, 16.547, 6.823) ( 0.04, 0.01, 0.01) +185: torsion (-29.059, 7.019, 12.357) (-29.059, 7.019, 12.357) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -7.043, -13.843, 6.917) ( -7.043, -13.842, 6.917) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 53 ( 33.764, -28.975, -6.678) ( 33.769, -28.966, -6.671) ( 0.02, 0.03, 0.11) +185: bond ( 10.870, -19.294, -17.724) ( 10.872, -19.288, -17.719) ( 0.02, 0.03, 0.03) 190: # Testing invalid SMARTS parsing... 190: ok 1 190: ok 2 @@ -64179,7 +64010,7 @@ 190: ok 22 # random data #3 190: # read 100058 190: 1..22 -188/229 Test #190: test_invalidsmarts_1 ............. Passed 0.07 sec +187/229 Test #190: test_invalidsmarts_1 ............. Passed 0.12 sec test 191 Start 191: test_invalidsmiles_1 @@ -64189,33 +64020,54 @@ 191: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 191: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 191: Test timeout computed to be: 1500 -183: bond ( -9.344, 13.207, -22.875) ( -9.344, 13.208, -22.874) ( 0.00, 0.01, 0.01) -183: angle ( -1.160, 1.692, 1.451) ( -1.160, 1.692, 1.451) ( 0.03, 0.02, 0.01) -183: strbnd ( -7.010, 9.918, 8.398) ( -7.010, 9.918, 8.398) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.001, 0.000) ( -0.001, -0.001, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.536, 1.532, 3.602) ( -1.536, 1.532, 3.602) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 (-19.294, -22.069, 15.940) (-19.293, -22.066, 15.940) ( 0.00, 0.01, 0.00) -183: bond ( -9.343, -26.426, 0.015) ( -9.342, -26.424, 0.015) ( 0.00, 0.01, 0.00) -183: angle ( -1.157, 0.410, 2.200) ( -1.157, 0.410, 2.200) ( 0.03, 0.00, 0.02) -183: strbnd ( -7.007, 2.322, 12.788) ( -7.007, 2.322, 12.788) ( 0.00, 0.00, 0.00) -183: torsion ( 0.002, -0.001, 0.001) ( 0.002, -0.001, 0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.789, 1.626, 0.936) ( -1.789, 1.626, 0.936) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 12 # gradients -183: ok 13 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/atorvastin.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- +185: angle (-11.286, -8.512, 2.339) (-11.283, -8.510, 2.340) ( 0.02, 0.02, 0.06) +185: torsion ( 26.667, 8.579, 7.023) ( 26.667, 8.580, 7.023) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 7.513, -9.748, 1.685) ( 7.513, -9.748, 1.685) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 54 (-47.852, -9.022, -44.500) (-47.849, -9.018, -44.486) ( 0.01, 0.05, 0.03) +185: bond ( 2.526, -0.643, -28.750) ( 2.526, -0.643, -28.736) ( 0.00, 0.01, 0.05) +185: angle ( -0.268, -2.711, 0.037) ( -0.265, -2.707, 0.037) ( 0.08, 0.13, 0.00) +185: torsion (-50.211, -9.373, -4.203) (-50.210, -9.372, -4.203) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.100, 3.705, -11.584) ( 0.101, 3.705, -11.584) ( 0.00, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 55 (-38.239, -5.705, -32.015) (-38.226, -5.702, -32.012) ( 0.03, 0.06, 0.01) +185: bond (-46.113, -4.032, -13.586) (-46.100, -4.032, -13.585) ( 0.03, 0.00, 0.01) +185: angle ( 3.509, -32.715, -2.200) ( 3.509, -32.712, -2.198) ( 0.00, 0.01, 0.09) +185: torsion ( 3.705, 6.365, -14.463) ( 3.705, 6.365, -14.463) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.660, 24.677, -1.765) ( 0.660, 24.678, -1.765) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 56 (-20.074, -19.534, 52.018) (-20.072, -19.531, 52.032) ( 0.01, 0.02, 0.03) +185: bond ( 1.302, 8.678, 40.215) ( 1.302, 8.678, 40.229) ( 0.01, 0.01, 0.03) +185: angle ( 9.027, -24.582, 5.010) ( 9.029, -24.580, 5.010) ( 0.02, 0.01, 0.00) +185: torsion (-17.002, -12.013, 3.142) (-17.002, -12.013, 3.142) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-13.401, 8.383, 3.651) (-13.401, 8.383, 3.651) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 57 ( 26.460, 29.842, -4.295) ( 26.464, 29.852, -4.290) ( 0.02, 0.03, 0.12) +185: bond ( 11.126, 23.554, -14.467) ( 11.128, 23.563, -14.464) ( 0.02, 0.04, 0.02) +185: angle ( 12.472, -8.642, -4.482) ( 12.474, -8.641, -4.480) ( 0.02, 0.01, 0.04) +185: torsion ( 11.289, 3.498, 14.382) ( 11.289, 3.498, 14.382) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.427, 11.433, 0.272) ( -8.427, 11.433, 0.272) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 58 ( 17.909, -40.158, -26.723) ( 17.915, -40.148, -26.721) ( 0.04, 0.02, 0.01) +185: bond ( 25.086, -34.130, -7.983) ( 25.091, -34.121, -7.983) ( 0.02, 0.03, 0.00) +185: angle (-20.491, -12.612, -10.496) (-20.489, -12.611, -10.494) ( 0.01, 0.01, 0.02) +185: torsion ( 3.136, 4.478, -9.283) ( 3.136, 4.478, -9.283) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 10.178, 2.107, 1.039) ( 10.178, 2.107, 1.039) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 59 ( 7.352, 34.910, -17.396) ( 7.357, 34.920, -17.391) ( 0.07, 0.03, 0.02) +185: bond ( 14.463, 26.266, -13.205) ( 14.466, 26.275, -13.203) ( 0.02, 0.03, 0.02) +185: angle (-16.868, 2.403, -13.698) (-16.866, 2.403, -13.696) ( 0.01, 0.03, 0.01) +185: torsion ( -3.902, 6.026, 7.716) ( -3.902, 6.026, 7.716) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 191: Usage: invalid-smiles 191: Tests Open Babel SMILES parsing - rejecting invalid patterns. -189/229 Test #191: test_invalidsmiles_1 ............. Passed 0.04 sec +188/229 Test #191: test_invalidsmiles_1 ............. Passed 0.06 sec test 192 Start 192: test_iterators_1 @@ -64226,6 +64078,278 @@ 192: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 192: Test timeout computed to be: 1500 192: +185: vdw ( 13.658, 0.216, 1.791) ( 13.659, 0.216, 1.791) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 60 ( -8.554, -15.355, 43.314) ( -8.551, -15.353, 43.328) ( 0.03, 0.02, 0.03) +185: bond ( -0.868, 5.060, 34.888) ( -0.869, 5.060, 34.902) ( 0.01, 0.00, 0.04) +185: angle (-22.600, -6.248, 0.343) (-22.597, -6.246, 0.343) ( 0.01, 0.03, 0.00) +185: torsion ( 0.908, -12.282, 1.803) ( 0.908, -12.281, 1.803) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 14.006, -1.886, 6.280) ( 14.007, -1.886, 6.280) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 61 (-51.991, 5.602, -4.126) (-51.979, 5.605, -4.121) ( 0.02, 0.06, 0.10) +185: bond (-42.778, -10.304, -17.569) (-42.767, -10.304, -17.567) ( 0.03, 0.00, 0.01) +185: angle ( -4.630, -20.181, 23.103) ( -4.629, -20.179, 23.105) ( 0.01, 0.01, 0.01) +185: torsion ( -7.164, 17.092, 7.415) ( -7.164, 17.092, 7.415) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 2.580, 18.995, -17.074) ( 2.580, 18.996, -17.074) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 62 (-21.495, 33.412, -10.092) (-21.491, 33.426, -10.089) ( 0.02, 0.04, 0.03) +185: bond ( 3.985, 46.253, -1.556) ( 3.985, 46.266, -1.556) ( 0.00, 0.03, 0.01) +185: angle ( 13.192, -0.148, 29.385) ( 13.194, -0.148, 29.388) ( 0.01, 0.00, 0.01) +185: torsion ( 21.003, -1.921, -3.329) ( 21.003, -1.921, -3.329) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-59.674, -10.772, -34.592) (-59.672, -10.772, -34.591) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 63 ( 16.626, -30.317, -28.851) ( 16.633, -30.313, -28.844) ( 0.05, 0.01, 0.02) +185: bond ( 23.941, -13.747, -21.268) ( 23.948, -13.745, -21.263) ( 0.03, 0.01, 0.02) +185: angle ( 6.188, -6.431, 11.125) ( 6.189, -6.429, 11.127) ( 0.02, 0.03, 0.01) +185: torsion (-12.366, -15.028, -4.213) (-12.366, -15.027, -4.213) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.138, 4.889, -14.495) ( -1.138, 4.889, -14.495) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 64 (-22.104, -23.871, 24.818) (-22.091, -23.868, 24.822) ( 0.06, 0.01, 0.02) +185: bond (-40.965, -6.579, 9.892) (-40.953, -6.579, 9.892) ( 0.03, 0.00, 0.01) +185: angle ( -5.448, -19.724, -35.671) ( -5.448, -19.722, -35.669) ( 0.00, 0.01, 0.01) +185: torsion ( 4.240, -15.032, 7.554) ( 4.240, -15.031, 7.554) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 20.069, 17.464, 43.044) ( 20.070, 17.464, 43.045) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 65 ( 41.479, 2.856, 23.643) ( 41.485, 2.861, 23.652) ( 0.01, 0.17, 0.04) +185: bond ( 23.063, -17.194, 32.166) ( 23.067, -17.192, 32.174) ( 0.02, 0.01, 0.02) +185: angle ( 22.666, -18.218, -25.987) ( 22.668, -18.216, -25.986) ( 0.01, 0.01, 0.00) +185: torsion ( 12.123, 12.492, -2.017) ( 12.123, 12.492, -2.017) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-16.374, 25.776, 19.481) (-16.373, 25.777, 19.481) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 66 (-25.698, 36.326, -3.779) (-25.695, 36.340, -3.776) ( 0.01, 0.04, 0.08) +185: bond ( 6.331, 45.473, 1.240) ( 6.331, 45.487, 1.240) ( 0.00, 0.03, 0.02) +185: angle ( 15.181, -1.371, -27.218) ( 15.183, -1.371, -27.215) ( 0.01, 0.00, 0.01) +185: torsion (-14.786, 2.193, -4.961) (-14.786, 2.193, -4.961) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-32.424, -9.969, 27.160) (-32.423, -9.968, 27.160) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 67 ( 4.802, 42.782, -15.312) ( 4.806, 42.796, -15.309) ( 0.08, 0.03, 0.02) +185: bond ( -3.755, 36.643, -1.571) ( -3.755, 36.657, -1.571) ( 0.00, 0.04, 0.01) +185: angle ( 5.815, 1.377, 18.212) ( 5.818, 1.377, 18.214) ( 0.05, 0.00, 0.01) +185: torsion ( 4.474, -0.552, -23.574) ( 4.474, -0.552, -23.573) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.731, 5.314, -8.379) ( -1.731, 5.314, -8.379) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 68 ( 18.600, -41.214, -25.758) ( 18.605, -41.210, -25.746) ( 0.03, 0.01, 0.05) +185: bond ( 9.516, -9.512, -29.381) ( 9.517, -9.511, -29.370) ( 0.01, 0.01, 0.04) +185: angle ( 10.913, -9.288, 6.544) ( 10.916, -9.286, 6.544) ( 0.03, 0.02, 0.01) +185: torsion ( 3.658, -33.517, 12.039) ( 3.658, -33.516, 12.039) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.487, 11.103, -14.960) ( -5.487, 11.103, -14.960) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 69 ( 24.242, 10.836, 42.437) ( 24.248, 10.842, 42.448) ( 0.02, 0.06, 0.02) +185: bond (-19.615, 22.847, 35.171) (-19.613, 22.851, 35.179) ( 0.01, 0.01, 0.02) +185: angle ( 7.226, -17.693, 15.520) ( 7.229, -17.691, 15.521) ( 0.03, 0.01, 0.01) +185: torsion ( 38.219, -14.554, 30.761) ( 38.219, -14.554, 30.762) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.588, 20.236, -39.015) ( -1.586, 20.237, -39.014) ( 0.07, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 70 (-41.118, 22.843, -11.862) (-41.111, 22.847, -11.852) ( 0.02, 0.02, 0.08) +185: bond (-18.980, 5.841, -25.923) (-18.975, 5.841, -25.914) ( 0.02, 0.01, 0.03) +185: angle ( 2.186, -11.955, -4.297) ( 2.188, -11.952, -4.296) ( 0.08, 0.02, 0.02) +185: torsion (-23.335, 16.633, 20.836) (-23.334, 16.633, 20.836) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.990, 12.324, -2.478) ( -0.989, 12.325, -2.478) ( 0.05, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 71 (-22.526, -19.580, 14.759) (-22.514, -19.576, 14.763) ( 0.05, 0.02, 0.03) +185: bond (-32.343, -13.094, 11.917) (-32.332, -13.092, 11.919) ( 0.03, 0.01, 0.01) +185: angle ( -3.695, -21.026, -33.117) ( -3.694, -21.024, -33.115) ( 0.01, 0.01, 0.01) +185: torsion ( 2.069, -3.141, 2.162) ( 2.069, -3.141, 2.162) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 11.442, 17.681, 33.797) ( 11.443, 17.681, 33.797) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 72 ( 28.513, -2.885, 23.663) ( 28.521, -2.883, 23.672) ( 0.03, 0.10, 0.04) +185: bond ( 26.477, -7.603, 29.522) ( 26.483, -7.603, 29.530) ( 0.02, 0.00, 0.02) +185: angle ( 23.889, -8.494, -23.613) ( 23.890, -8.492, -23.612) ( 0.01, 0.02, 0.00) +185: torsion ( 3.479, 5.766, -1.636) ( 3.479, 5.767, -1.636) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-25.332, 7.445, 19.389) (-25.331, 7.445, 19.390) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 73 (-17.606, 34.717, -4.281) (-17.603, 34.731, -4.278) ( 0.02, 0.04, 0.08) +185: bond ( -4.935, 45.959, -3.462) ( -4.935, 45.973, -3.463) ( 0.00, 0.03, 0.00) +185: angle ( 15.380, -0.530, -28.957) ( 15.382, -0.530, -28.955) ( 0.01, 0.00, 0.01) +185: torsion ( -3.445, -0.437, -0.896) ( -3.445, -0.437, -0.896) ( 0.02, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-24.606, -10.275, 29.035) (-24.605, -10.275, 29.036) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 74 (-49.166, -29.527, -81.473) (-49.157, -29.524, -81.458) ( 0.02, 0.01, 0.02) +185: bond (-44.679, -30.815, -66.485) (-44.673, -30.812, -66.471) ( 0.01, 0.01, 0.02) +185: angle ( 32.405, 13.263, -27.929) ( 32.406, 13.263, -27.927) ( 0.01, 0.00, 0.01) +185: torsion ( 0.186, -0.363, 0.043) ( 0.186, -0.363, 0.043) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-37.078, -11.611, 12.897) (-37.076, -11.611, 12.897) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 22 # gradients +185: ok 23 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (471.070, -527.809, 235.674) (471.068, -527.650, 235.807) ( 0.00, 0.03, 0.06) +185: bond (282.282, -338.460, 183.324) (282.308, -338.434, 183.329) ( 0.01, 0.01, 0.00) +185: angle (223.482, -162.837, 60.542) (223.499, -162.822, 60.544) ( 0.01, 0.01, 0.00) +185: torsion ( 6.514, -3.017, -7.176) ( 6.516, -3.014, -7.160) ( 0.02, 0.07, 0.23) +185: oop ( 0.299, -0.686, -0.777) ( 0.251, -0.571, -0.667) ( 1.43, 7.90, 8.55) +185: vdw (-41.507, -22.810, -0.239) (-41.506, -22.810, -0.239) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-37.678, 495.727, -93.390) (-37.527, 495.643, -93.793) ( 0.40, 0.02, 0.43) +185: bond (181.430, 258.233, -39.725) (181.458, 258.263, -39.721) ( 0.02, 0.01, 0.01) +185: angle (-176.405, 185.504, -106.176) (-176.388, 185.515, -106.173) ( 0.01, 0.01, 0.00) +185: torsion (-15.467, 17.518, 74.486) (-15.466, 17.520, 74.506) ( 0.01, 0.01, 0.03) +185: oop ( -0.647, 0.819, 2.707) ( -0.545, 0.691, 2.277) ( 6.61, 10.54, 15.86) +185: vdw (-26.588, 33.653, -24.682) (-26.586, 33.653, -24.682) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-70.571, 413.449, -6.654) (-70.580, 413.518, -6.036) ( 0.01, 0.02, 9.28) +185: bond ( 24.585, 49.198, 0.771) ( 24.613, 49.244, 0.772) ( 0.12, 0.09, 0.05) +185: angle (-71.834, 356.155, -23.113) (-71.810, 356.171, -23.113) ( 0.03, 0.00, 0.00) +185: torsion ( -9.725, 14.444, 21.224) ( -9.725, 14.444, 21.230) ( 0.00, 0.00, 0.03) +185: oop ( 0.353, -0.045, -3.367) ( 0.290, -0.039, -2.757) ( 2.19, 0.03, 18.12) +185: vdw (-13.950, -6.302, -2.168) (-13.949, -6.301, -2.168) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 ( 67.296, 345.733, -116.832) ( 67.465, 345.534, -117.404) ( 0.25, 0.06, 0.49) +185: bond ( 20.962, 334.056, -140.328) ( 20.991, 334.095, -140.317) ( 0.14, 0.01, 0.01) +185: angle ( 51.638, 24.695, -7.235) ( 51.658, 24.709, -7.233) ( 0.04, 0.06, 0.04) +185: torsion ( -1.442, 10.041, 17.530) ( -1.441, 10.045, 17.545) ( 0.04, 0.04, 0.09) +185: oop ( -0.714, 1.530, 3.590) ( -0.594, 1.273, 2.990) ( 8.56, 16.80, 16.72) +185: vdw ( -3.149, -24.589, 9.611) ( -3.149, -24.588, 9.611) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-63.482, -7.984, -114.601) (-63.515, -7.856, -114.371) ( 0.05, 1.60, 0.20) +185: bond ( 1.526, 54.724, -23.955) ( 1.527, 54.752, -23.950) ( 0.02, 0.05, 0.02) +185: angle (-57.069, -2.678, -9.760) (-57.061, -2.678, -9.760) ( 0.02, 0.00, 0.00) +185: torsion ( 17.384, -39.452, -89.086) ( 17.384, -39.451, -89.083) ( 0.00, 0.00, 0.00) +185: oop ( 0.236, -0.536, -1.211) ( 0.194, -0.438, -0.990) ( 1.02, 5.24, 18.26) +185: vdw (-25.559, -20.041, 9.411) (-25.558, -20.041, 9.411) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (-324.748, -239.216, 64.079) (-324.734, -239.089, 64.310) ( 0.00, 0.05, 0.36) +185: bond (-298.909, -143.325, 5.907) (-298.880, -143.297, 5.912) ( 0.01, 0.02, 0.09) +185: angle (-31.422, -42.662, 11.915) (-31.404, -42.647, 11.917) ( 0.06, 0.03, 0.02) +185: torsion ( -4.860, 10.627, 20.995) ( -4.860, 10.630, 21.019) ( 0.01, 0.02, 0.12) +185: oop ( 0.233, -0.526, -1.282) ( 0.197, -0.445, -1.083) ( 0.83, 4.26, 15.52) +185: vdw ( 10.211, -63.330, 26.545) ( 10.214, -63.330, 26.545) ( 0.03, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (-237.204, 105.160, -7.206) (-237.068, 105.024, -7.751) ( 0.06, 0.13, 7.56) +185: bond (-276.789, 151.802, -85.378) (-276.753, 151.831, -85.372) ( 0.01, 0.02, 0.01) +185: angle ( 62.975, -107.332, 44.691) ( 62.994, -107.313, 44.693) ( 0.03, 0.02, 0.00) +185: torsion ( -8.959, 9.460, 46.715) ( -8.959, 9.463, 46.741) ( 0.00, 0.03, 0.06) +185: oop ( -0.441, 0.992, 3.150) ( -0.362, 0.805, 2.572) ( 3.48, 18.47, 18.37) +185: vdw (-13.990, 50.238, -16.384) (-13.988, 50.238, -16.384) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 ( 12.867, 56.253, 18.035) ( 12.903, 56.306, 18.097) ( 0.28, 0.09, 0.34) +185: bond (-13.555, 39.305, -14.952) (-13.526, 39.328, -14.949) ( 0.21, 0.06, 0.02) +185: angle ( 3.621, 68.824, -22.507) ( 3.631, 68.838, -22.505) ( 0.29, 0.02, 0.01) +185: torsion ( -4.379, 10.462, 32.449) ( -4.379, 10.465, 32.470) ( 0.01, 0.02, 0.06) +185: oop ( 0.027, -0.075, -0.222) ( 0.023, -0.063, -0.185) ( 0.01, 0.09, 0.80) +185: vdw ( 27.152, -62.265, 23.266) ( 27.153, -62.263, 23.266) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (193.905, -249.150, 113.403) (193.722, -248.655, 114.753) ( 0.09, 0.20, 1.19) +185: bond (187.582, -203.883, 60.781) (187.623, -203.848, 60.788) ( 0.02, 0.02, 0.01) +185: angle (-37.635, -20.082, 257.774) (-37.622, -20.065, 257.781) ( 0.04, 0.08, 0.00) +185: torsion ( 45.057, -48.667, -185.202) ( 45.058, -48.665, -185.184) ( 0.00, 0.00, 0.01) +185: oop ( 1.431, -2.502, -7.557) ( 1.193, -2.061, -6.238) (16.62, 17.62, 17.45) +185: vdw ( -2.531, 25.983, -12.393) ( -2.531, 25.984, -12.393) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 13.498, 89.796, -22.035) ( 13.513, 89.914, -21.812) ( 0.11, 0.13, 1.01) +185: bond ( 14.795, -92.389, 33.934) ( 14.825, -92.367, 33.938) ( 0.20, 0.02, 0.01) +185: angle ( -4.599, 137.077, -47.403) ( -4.589, 137.093, -47.401) ( 0.21, 0.01, 0.00) +185: torsion ( -2.797, 6.187, 23.576) ( -2.796, 6.190, 23.595) ( 0.01, 0.05, 0.08) +185: oop ( 0.141, -0.424, -1.088) ( 0.116, -0.349, -0.891) ( 0.36, 3.18, 18.10) +185: vdw ( 5.957, 39.344, -31.053) ( 5.958, 39.346, -31.053) ( 0.02, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (-264.108, -25.417, -102.288) (-263.234, -26.150, -98.666) ( 0.33, 2.89, 3.54) +185: bond (-109.904, -40.910, -2.486) (-109.872, -40.882, -2.482) ( 0.03, 0.07, 0.17) +185: angle (-195.311, 7.602, -92.894) (-195.293, 7.618, -92.891) ( 0.01, 0.22, 0.00) +185: torsion ( 9.228, -10.620, 14.738) ( 9.228, -10.617, 14.754) ( 0.01, 0.02, 0.11) +185: oop ( -2.539, 2.424, -11.214) ( -1.716, 1.642, -7.615) (32.39, 32.27, 32.09) +185: vdw ( 34.418, 16.088, -10.432) ( 34.419, 16.089, -10.432) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-10.655, -5.268, 33.617) (-10.638, -5.289, 33.534) ( 0.16, 0.39, 0.25) +185: bond ( -0.711, -13.338, 5.041) ( -0.711, -13.325, 5.043) ( 0.01, 0.10, 0.04) +185: angle (-13.750, 0.175, -1.474) (-13.746, 0.175, -1.474) ( 0.03, 0.00, 0.01) +185: torsion ( -5.404, 15.649, 40.584) ( -5.404, 15.650, 40.588) ( 0.00, 0.00, 0.01) +185: oop ( -0.079, 0.232, 0.602) ( -0.067, 0.198, 0.513) ( 0.09, 0.80, 5.37) +185: vdw ( 9.289, -7.986, -11.136) ( 9.290, -7.986, -11.136) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 ( 66.427, -38.297, 22.022) ( 66.501, -38.326, 21.831) ( 0.11, 0.08, 0.86) +185: bond (-74.778, 101.329, -42.944) (-74.750, 101.356, -42.940) ( 0.04, 0.03, 0.01) +185: angle (122.829, -85.985, 43.246) (122.846, -85.974, 43.248) ( 0.01, 0.01, 0.00) +185: torsion ( -0.391, -1.784, -5.935) ( -0.390, -1.782, -5.918) ( 0.01, 0.11, 0.29) +185: oop ( -0.156, 0.401, 1.216) ( -0.129, 0.331, 1.004) ( 0.42, 2.81, 17.45) +185: vdw ( 18.922, -52.258, 26.438) ( 18.925, -52.258, 26.438) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 ( 3.198, 9.195, -4.323) ( 3.204, 9.206, -4.326) ( 0.19, 0.12, 0.07) +185: bond ( 0.210, 14.965, -4.957) ( 0.211, 14.979, -4.956) ( 0.00, 0.09, 0.03) +185: angle (-14.465, -0.365, -1.719) (-14.461, -0.365, -1.719) ( 0.03, 0.00, 0.00) +185: torsion ( 0.130, -0.332, -1.002) ( 0.130, -0.332, -0.997) ( 0.00, 0.02, 0.45) +185: oop ( -0.007, 0.018, 0.053) ( -0.006, 0.015, 0.044) ( 0.00, 0.01, 0.05) +185: vdw ( 17.329, -5.091, 3.301) ( 17.330, -5.090, 3.301) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 17.048, -54.468, 19.577) ( 17.058, -54.447, 19.617) ( 0.06, 0.04, 0.21) +185: bond ( 38.909, -24.186, 13.345) ( 38.921, -24.181, 13.346) ( 0.03, 0.02, 0.01) +185: angle ( 26.991, 38.282, -9.354) ( 26.993, 38.285, -9.354) ( 0.01, 0.01, 0.00) +185: torsion ( 1.051, -2.570, -7.725) ( 1.051, -2.570, -7.722) ( 0.01, 0.01, 0.04) +185: oop ( 0.031, -0.077, -0.230) ( 0.026, -0.065, -0.195) ( 0.02, 0.09, 0.82) +185: vdw (-49.934, -65.917, 23.541) (-49.933, -65.916, 23.542) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (278.663, 5.967, 262.660) (278.204, 9.369, 253.668) ( 0.16, 57.02, 3.42) +185: bond (180.951, 70.243, 137.128) (180.987, 70.270, 137.138) ( 0.02, 0.04, 0.01) +185: angle ( 82.812, -42.011, 198.186) ( 82.825, -41.995, 198.196) ( 0.02, 0.04, 0.01) +185: torsion ( 18.286, -3.713, -101.874) ( 18.286, -3.712, -101.868) ( 0.00, 0.03, 0.01) +185: oop ( 1.318, -11.030, 27.670) ( 0.809, -7.673, 18.651) (38.58, 30.44, 32.59) +185: vdw ( -4.704, -7.522, 1.551) ( -4.704, -7.521, 1.551) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 ( 84.082, -105.411, -282.117) ( 84.177, -105.539, -282.518) ( 0.11, 0.12, 0.14) +185: bond (-11.281, -124.452, 87.022) (-11.271, -124.418, 87.044) ( 0.08, 0.03, 0.02) +185: angle (160.110, 8.205, -361.401) (160.118, 8.215, -361.388) ( 0.00, 0.11, 0.00) +185: torsion (-43.213, -25.781, 2.923) (-43.215, -25.781, 2.925) ( 0.01, 0.00, 0.06) +185: oop ( -0.470, 0.957, 2.442) ( -0.392, 0.785, 2.004) ( 3.68, 16.40, 17.91) +185: vdw (-21.064, 35.661, -13.103) (-21.063, 35.661, -13.103) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (-42.175, -64.158, 24.966) (-42.160, -64.153, 24.962) ( 0.04, 0.01, 0.02) +185: bond ( 13.563, -8.815, 6.597) ( 13.572, -8.811, 6.599) ( 0.07, 0.04, 0.03) +185: angle (-45.163, -62.520, 9.406) (-45.161, -62.517, 9.406) ( 0.00, 0.00, 0.00) +185: torsion ( -4.924, 6.352, 18.603) ( -4.924, 6.352, 18.606) ( 0.01, 0.01, 0.02) +185: oop ( -0.021, 0.027, 0.078) ( -0.018, 0.023, 0.068) ( 0.01, 0.01, 0.08) +185: vdw ( -5.630, 0.799, -9.718) ( -5.629, 0.800, -9.718) ( 0.02, 0.10, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 ( 67.449, -41.898, -169.761) ( 67.635, -43.654, -167.348) ( 0.28, 4.19, 1.42) +185: bond ( 97.077, -132.695, -184.757) ( 97.096, -132.670, -184.735) ( 0.02, 0.02, 0.01) +185: angle ( 16.888, 31.742, -3.539) ( 16.903, 31.755, -3.528) ( 0.09, 0.04, 0.33) +185: torsion (-24.977, 16.521, -6.853) (-24.976, 16.522, -6.851) ( 0.01, 0.01, 0.03) +185: oop ( -0.353, 5.757, -7.625) ( -0.205, 3.961, -5.249) ( 5.25, 31.20, 31.17) +185: vdw (-21.185, 36.777, 33.015) (-21.184, 36.777, 33.015) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (-42.589, 167.344, -55.096) (-43.025, 166.640, -51.907) ( 1.02, 0.42, 5.79) +185: bond (-111.773, 201.469, -32.121) (-111.748, 201.491, -32.102) ( 0.02, 0.01, 0.06) +185: angle ( 5.513, -26.008, -36.202) ( 5.527, -25.993, -36.190) ( 0.24, 0.06, 0.03) +185: torsion ( -0.714, -9.763, 60.169) ( -0.713, -9.761, 60.171) ( 0.06, 0.02, 0.00) +185: oop ( 1.667, 2.637, -9.518) ( 1.190, 1.892, -6.363) (28.60, 28.23, 33.15) +185: vdw ( 62.718, -0.991, -37.423) ( 62.719, -0.989, -37.423) ( 0.00, 0.21, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (-33.512, 23.063, -3.966) (-33.501, 23.071, -3.963) ( 0.03, 0.03, 0.09) +185: bond (-31.077, 20.848, -2.732) (-31.067, 20.852, -2.732) ( 0.03, 0.02, 0.00) +185: angle (-15.774, -26.485, -22.772) (-15.773, -26.483, -22.770) ( 0.01, 0.01, 0.01) +185: torsion ( 2.488, 4.108, 3.058) ( 2.488, 4.108, 3.058) ( 0.00, 0.00, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 10.851, 24.593, 18.480) ( 10.851, 24.594, 18.480) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 ( 10.571, -19.110, 36.550) ( 10.574, -19.105, 36.563) ( 0.03, 0.03, 0.04) +185: bond ( 2.555, -9.282, 29.641) ( 2.555, -9.281, 29.653) ( 0.00, 0.01, 0.04) +185: angle ( 9.571, -6.146, -2.748) ( 9.573, -6.143, -2.747) ( 0.03, 0.06, 0.01) +185: torsion ( 3.442, -10.375, -3.544) ( 3.442, -10.375, -3.544) ( 0.02, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.997, 6.693, 13.201) ( -4.997, 6.693, 13.201) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 ( 19.423, 7.923, 3.579) ( 19.832, 8.669, -1.831) ( 2.10, 9.42, 151.16) +185: bond ( 17.215, -149.752, 27.789) ( 17.241, -149.732, 27.807) ( 0.15, 0.01, 0.07) +185: angle ( 7.197, 94.829, -53.684) ( 7.210, 94.843, -53.673) ( 0.18, 0.02, 0.02) +185: torsion ( 1.418, 9.176, 1.378) ( 1.419, 9.178, 1.380) ( 0.04, 0.01, 0.12) 192: # Testing iterators... 192: ok 1 192: ok 2 @@ -64824,6 +64948,50 @@ 192: ok 595 192: ok 596 192: ok 597 +185: oop ( -0.780, -1.502, 11.549) ( -0.412, -0.793, 6.107) (28.72, 47.20, 47.12) +185: vdw ( -5.626, 55.172, 16.547) ( -5.626, 55.173, 16.548) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( 1.060, -29.258, -33.345) ( 1.064, -29.248, -33.337) ( 0.43, 0.03, 0.02) +185: bond ( -0.887, -26.615, -23.717) ( -0.888, -26.607, -23.711) ( 0.01, 0.03, 0.03) +185: angle (-18.258, -0.087, 0.779) (-18.254, -0.086, 0.780) ( 0.02, 0.01, 0.11) +185: torsion ( 5.322, -1.135, 1.073) ( 5.323, -1.134, 1.074) ( 0.01, 0.03, 0.04) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 14.883, -1.420, -11.480) ( 14.883, -1.420, -11.480) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 13.145, 18.444, 16.037) ( 11.955, 21.723, 11.825) ( 9.06, 17.78, 26.26) +185: bond (-94.231, 40.802, 117.863) (-94.212, 40.826, 117.885) ( 0.02, 0.06, 0.02) +185: angle ( 50.490, 12.886, -87.023) ( 50.504, 12.899, -87.011) ( 0.03, 0.10, 0.01) +185: torsion ( 8.637, -1.660, -3.054) ( 8.638, -1.660, -3.052) ( 0.01, 0.05, 0.05) +185: oop ( 2.615, -6.878, 9.013) ( 1.389, -3.638, 4.766) (46.87, 47.11, 47.12) +185: vdw ( 45.634, -26.705, -20.762) ( 45.635, -26.705, -20.762) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 ( 13.802, 5.192, 43.786) ( 13.807, 5.198, 43.798) ( 0.04, 0.10, 0.03) +185: bond ( 5.791, -12.703, 30.382) ( 5.791, -12.701, 30.394) ( 0.00, 0.01, 0.04) +185: angle (-16.364, 4.009, 4.793) (-16.360, 4.012, 4.793) ( 0.02, 0.05, 0.01) +185: torsion ( -7.294, 3.616, 2.901) ( -7.294, 3.617, 2.901) ( 0.00, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 31.670, 10.269, 5.710) ( 31.670, 10.270, 5.710) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (-226.813, -179.102, 52.340) (-221.922, -183.663, 68.873) ( 2.16, 2.55, 31.59) +185: bond (-177.616, -107.417, -25.193) (-177.588, -107.390, -25.182) ( 0.02, 0.03, 0.04) +185: angle (-45.676, -83.275, 105.305) (-45.666, -83.266, 105.315) ( 0.02, 0.01, 0.01) +185: torsion ( -6.273, -6.860, 7.241) ( -6.273, -6.860, 7.242) ( 0.01, 0.01, 0.02) +185: oop (-10.324, 9.769, -35.043) ( -5.472, 5.171, -18.531) (47.00, 47.06, 47.12) +185: vdw ( 13.077, 8.681, 0.030) ( 13.077, 8.682, 0.030) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (-14.391, 7.028, -45.466) (-14.387, 7.032, -45.454) ( 0.03, 0.07, 0.03) +185: bond ( -5.154, 13.357, -29.996) ( -5.153, 13.359, -29.984) ( 0.00, 0.02, 0.04) +185: angle ( -2.656, -8.614, -3.382) ( -2.652, -8.612, -3.381) ( 0.15, 0.02, 0.02) +185: torsion ( 3.759, -15.013, -7.335) ( 3.759, -15.012, -7.334) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-10.341, 17.298, -4.754) (-10.340, 17.298, -4.754) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( -5.253, 36.842, 25.540) ( -5.248, 36.851, 25.547) ( 0.08, 0.03, 0.03) +185: bond ( 2.097, 29.406, 25.397) ( 2.096, 29.414, 25.403) ( 0.01, 0.03, 0.02) +185: angle ( -4.491, -4.048, 5.055) ( -4.486, -4.047, 5.056) ( 0.09, 0.03, 0.03) +185: torsion ( -3.188, 5.779, -6.429) ( -3.188, 5.779, -6.429) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.330, 5.705, 1.517) ( 0.330, 5.705, 1.517) ( 0.01, 0.00, 0.00) 192: ok 598 192: ok 599 192: ok 600 @@ -65570,7 +65738,52 @@ 192: ok 1341 192: ok 1342 192: 1..1342 -190/229 Test #192: test_iterators_1 ................. Passed 0.26 sec +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 ( 35.113, -27.798, -3.420) ( 35.124, -27.791, -3.417) ( 0.03, 0.02, 0.09) +185: bond ( 33.176, -19.737, 2.161) ( 33.186, -19.733, 2.160) ( 0.03, 0.02, 0.01) +185: angle ( -3.776, -5.907, 4.053) ( -3.775, -5.904, 4.056) ( 0.02, 0.05, 0.07) +185: torsion ( 0.494, 0.030, -7.310) ( 0.494, 0.030, -7.309) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 5.219, -2.184, -2.324) ( 5.219, -2.184, -2.324) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-17.885, 11.410, -42.928) (-17.882, 11.416, -42.915) ( 0.02, 0.05, 0.03) +185: bond ( -3.438, 9.943, -31.450) ( -3.438, 9.945, -31.438) ( 0.00, 0.01, 0.04) +185: angle (-10.542, 1.949, 1.770) (-10.540, 1.953, 1.770) ( 0.02, 0.18, 0.02) +185: torsion (-10.875, 9.024, 4.044) (-10.875, 9.025, 4.044) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 6.970, -9.506, -17.292) ( 6.970, -9.506, -17.291) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 ( 95.444, 75.761, -29.268) ( 91.463, 76.420, -36.087) ( 4.17, 0.87, 23.30) +185: bond ( 79.454, 68.430, -40.021) ( 79.465, 68.438, -40.019) ( 0.01, 0.01, 0.01) +185: angle (-13.089, 3.160, -20.582) (-13.088, 3.162, -20.580) ( 0.01, 0.08, 0.01) +185: torsion ( 5.630, -0.653, 10.064) ( 5.630, -0.653, 10.064) ( 0.00, 0.01, 0.00) +185: oop ( 8.489, -1.389, 14.481) ( 4.494, -0.740, 7.658) (47.06, 46.69, 47.11) +185: vdw ( 14.961, 6.212, 6.789) ( 14.961, 6.213, 6.789) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 (189.454, -110.770, 76.092) (189.503, -110.748, 75.776) ( 0.03, 0.02, 0.42) +185: bond ( -2.952, -17.848, 0.346) ( -2.951, -17.815, 0.346) ( 0.03, 0.18, 0.00) +185: angle (134.063, -21.890, 16.377) (134.071, -21.890, 16.377) ( 0.01, 0.00, 0.00) +185: torsion ( -5.870, 1.961, 50.922) ( -5.870, 1.961, 50.924) ( 0.00, 0.00, 0.00) +185: oop ( -0.172, 0.057, 1.440) ( -0.135, 0.044, 1.123) ( 0.65, 0.07, 21.99) +185: vdw ( 64.385, -73.050, 7.007) ( 64.387, -73.048, 7.006) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 (-114.085, -436.257, -8.826) (-114.031, -436.226, -8.959) ( 0.05, 0.01, 1.51) +185: bond (-43.893, -58.475, -1.380) (-43.862, -58.455, -1.379) ( 0.07, 0.03, 0.06) +185: angle (-17.582, -340.487, 16.912) (-17.577, -340.471, 16.914) ( 0.03, 0.00, 0.01) +185: torsion ( 3.958, -1.494, -32.890) ( 3.958, -1.494, -32.888) ( 0.00, 0.00, 0.01) +185: oop ( -0.137, 0.049, 1.124) ( -0.120, 0.043, 0.986) ( 0.23, 0.03, 12.29) +185: vdw (-56.431, -35.849, 7.408) (-56.430, -35.849, 7.408) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 (-145.580, 277.134, -34.469) (-145.559, 277.149, -34.468) ( 0.01, 0.01, 0.00) +185: bond ( 58.595, 46.521, 3.695) ( 58.611, 46.531, 3.696) ( 0.03, 0.02, 0.01) +185: angle (-126.434, 161.100, -23.313) (-126.430, 161.103, -23.313) ( 0.00, 0.00, 0.00) +185: torsion ( 0.371, -0.199, -3.388) ( 0.371, -0.199, -3.387) ( 0.00, 0.00, 0.03) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-78.112, 69.712, -11.463) (-78.110, 69.713, -11.464) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 (-187.163, -27.561, 60.499) (-187.130, -27.545, 60.523) ( 0.02, 0.06, 0.04) +185: bond ( 15.389, -25.488, -12.365) ( 15.417, -25.476, -12.350) ( 0.18, 0.05, 0.12) +189/229 Test #192: test_iterators_1 ................. Passed 0.82 sec test 193 Start 193: test_logp_psa_1 @@ -65580,6 +65793,278 @@ 193: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 193: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 193: Test timeout computed to be: 1500 +185: angle (-175.348, -38.674, 66.261) (-175.342, -38.668, 66.270) ( 0.00, 0.01, 0.01) +185: torsion (-31.171, 14.161, 5.951) (-31.172, 14.159, 5.949) ( 0.00, 0.02, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.967, 22.439, 0.652) ( 3.967, 22.440, 0.652) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 (133.139, 15.824, 156.200) (133.159, 15.846, 156.232) ( 0.02, 0.13, 0.02) +185: bond ( 1.917, -24.367, -14.029) ( 1.935, -24.350, -14.008) ( 0.91, 0.07, 0.15) +185: angle (106.617, 4.098, 150.618) (106.621, 4.105, 150.629) ( 0.00, 0.15, 0.01) +185: torsion ( 35.985, 22.581, 18.000) ( 35.983, 22.579, 17.999) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-11.380, 13.512, 1.610) (-11.380, 13.513, 1.610) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 ( 62.861, 47.608, -92.087) ( 62.865, 47.613, -92.079) ( 0.01, 0.01, 0.01) +185: bond (-24.635, 43.305, -50.958) (-24.634, 43.309, -50.951) ( 0.01, 0.01, 0.01) +185: angle ( 70.576, 3.937, -30.777) ( 70.578, 3.938, -30.776) ( 0.00, 0.01, 0.00) +185: torsion ( 21.159, -0.459, -10.620) ( 21.158, -0.459, -10.620) ( 0.00, 0.02, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.238, 0.825, 0.267) ( -4.238, 0.825, 0.267) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 39 ( 19.472, -70.371, 100.393) ( 19.480, -70.369, 100.400) ( 0.04, 0.00, 0.01) +185: bond (-48.674, -18.329, 48.688) (-48.668, -18.329, 48.694) ( 0.01, 0.00, 0.01) +185: angle ( 53.644, -47.965, 35.561) ( 53.645, -47.964, 35.563) ( 0.00, 0.00, 0.00) +185: torsion ( 18.791, -9.332, 15.268) ( 18.791, -9.332, 15.268) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.289, 5.255, 0.875) ( -4.289, 5.255, 0.875) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 40 ( -2.451, 37.590, -114.230) ( -2.447, 37.597, -114.225) ( 0.18, 0.02, 0.00) +185: bond ( 38.547, 52.842, -29.733) ( 38.551, 52.849, -29.730) ( 0.01, 0.01, 0.01) +185: angle (-35.447, -11.705, -66.772) (-35.446, -11.705, -66.769) ( 0.00, 0.00, 0.00) +185: torsion ( -8.694, -5.083, -20.310) ( -8.695, -5.083, -20.310) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.143, 1.536, 2.584) ( 3.143, 1.537, 2.584) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 41 (-53.959, -84.045, 72.544) (-53.957, -84.043, 72.557) ( 0.00, 0.00, 0.02) +185: bond ( 13.120, -10.545, 68.597) ( 13.120, -10.545, 68.610) ( 0.00, 0.00, 0.02) +185: angle (-50.377, -58.390, 0.659) (-50.376, -58.387, 0.659) ( 0.00, 0.00, 0.00) +185: torsion (-20.091, -17.796, 1.107) (-20.091, -17.796, 1.107) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.390, 2.685, 2.181) ( 3.390, 2.685, 2.181) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 42 ( 24.269, 89.804, -56.022) ( 24.271, 89.808, -56.009) ( 0.00, 0.01, 0.02) +185: bond ( 17.871, 1.513, -55.564) ( 17.872, 1.513, -55.552) ( 0.01, 0.02, 0.02) +185: angle ( -5.898, 61.600, -0.220) ( -5.897, 61.605, -0.220) ( 0.01, 0.01, 0.00) +185: torsion ( 11.599, 28.029, 4.495) ( 11.598, 28.029, 4.494) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.697, -1.338, -4.732) ( 0.697, -1.338, -4.732) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 24 # gradients +185: ok 25 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (-105.174, -144.268, -14.253) (-105.139, -144.236, -14.237) ( 0.03, 0.02, 0.11) +185: bond ( 10.278, -33.838, -0.603) ( 10.305, -33.816, -0.603) ( 0.26, 0.06, 0.04) +185: angle (-116.113, -109.997, -17.391) (-116.106, -109.987, -17.391) ( 0.01, 0.01, 0.00) +185: torsion ( -0.359, -0.205, 3.663) ( -0.358, -0.205, 3.677) ( 0.01, 0.00, 0.39) +185: oop ( -0.004, -0.003, 0.036) ( -0.004, -0.003, 0.037) ( 0.00, 0.00, 0.00) +185: vdw ( 1.024, -0.225, 0.043) ( 1.024, -0.225, 0.043) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (153.731, -28.974, 22.362) (153.756, -28.939, 22.490) ( 0.02, 0.12, 0.57) +185: bond (164.318, -90.976, 13.729) (164.344, -90.949, 13.730) ( 0.02, 0.03, 0.01) +185: angle ( -2.354, 65.055, 3.163) ( -2.344, 65.069, 3.163) ( 0.43, 0.02, 0.01) +185: torsion ( -0.759, -0.446, 6.049) ( -0.759, -0.446, 6.069) ( 0.02, 0.00, 0.32) +185: oop ( 0.070, 0.034, -0.590) ( 0.057, 0.028, -0.483) ( 0.09, 0.02, 6.34) +185: vdw ( -7.543, -2.641, 0.012) ( -7.543, -2.641, 0.012) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-196.107, 57.985, 24.397) (-196.048, 58.038, 24.240) ( 0.03, 0.09, 0.64) +185: bond (-125.927, 114.595, -7.662) (-125.899, 114.622, -7.661) ( 0.02, 0.02, 0.02) +185: angle (-10.976, -97.837, -9.535) (-10.962, -97.823, -9.532) ( 0.13, 0.01, 0.02) +185: torsion ( -4.310, -1.339, 47.040) ( -4.310, -1.339, 47.053) ( 0.00, 0.00, 0.03) +185: oop ( -0.106, -0.070, 1.089) ( -0.090, -0.059, 0.916) ( 0.17, 0.08, 15.84) +185: vdw (-54.788, 42.635, -6.536) (-54.787, 42.636, -6.536) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 ( 21.003, -132.495, -21.471) ( 21.009, -132.491, -21.075) ( 0.03, 0.00, 1.85) +185: bond ( 25.927, -12.270, 1.359) ( 25.949, -12.244, 1.360) ( 0.09, 0.22, 0.03) +185: angle ( 35.206, -105.041, 15.337) ( 35.221, -105.032, 15.339) ( 0.04, 0.01, 0.01) +185: torsion ( 0.139, -0.196, -37.773) ( 0.139, -0.196, -37.760) ( 0.00, 0.00, 0.03) +185: oop ( 0.200, 0.174, -2.187) ( 0.167, 0.142, -1.805) ( 0.66, 0.55, 17.44) +185: vdw (-40.469, -15.160, 1.792) (-40.468, -15.160, 1.792) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-36.779, -70.807, -60.582) (-34.794, -71.395, -56.096) ( 5.40, 0.83, 7.41) +185: bond ( 74.777, -164.063, -84.429) ( 74.801, -164.041, -84.409) ( 0.03, 0.01, 0.02) +185: angle (-56.723, 75.522, 43.546) (-56.709, 75.538, 43.556) ( 0.02, 0.02, 0.02) +185: torsion ( 3.568, -6.797, -17.456) ( 3.568, -6.798, -17.454) ( 0.00, 0.01, 0.01) +185: oop ( -4.447, 1.389, -10.142) ( -2.501, 0.762, -5.688) (43.75, 45.13, 43.92) +185: vdw (-53.954, 23.142, 7.899) (-53.953, 23.143, 7.899) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 69.444, 172.988, -10.700) ( 69.471, 173.014, -10.791) ( 0.04, 0.02, 0.85) +185: bond (-21.543, 30.190, -0.859) (-21.529, 30.205, -0.859) ( 0.07, 0.05, 0.02) +185: angle ( 91.827, 137.422, 14.678) ( 91.830, 137.425, 14.679) ( 0.00, 0.00, 0.01) +185: torsion ( 2.672, 2.007, -24.878) ( 2.672, 2.007, -24.874) ( 0.00, 0.00, 0.01) +185: oop ( -0.069, -0.054, 0.642) ( -0.058, -0.045, 0.545) ( 0.07, 0.05, 6.20) +185: vdw ( -3.444, 3.422, -0.282) ( -3.444, 3.422, -0.282) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 ( 54.309, 31.278, -7.125) ( 52.239, 30.102, -21.105) ( 3.81, 3.76, 196.20) +185: bond ( 77.926, 42.082, 172.758) ( 77.956, 42.113, 172.767) ( 0.04, 0.07, 0.01) +185: angle (-64.578, -12.164, -200.161) (-64.567, -12.152, -200.149) ( 0.02, 0.10, 0.01) +185: torsion ( 8.066, -4.164, -21.071) ( 8.067, -4.164, -21.071) ( 0.00, 0.00, 0.00) +185: oop ( 5.072, 2.613, 31.589) ( 2.959, 1.395, 17.586) (41.66, 46.64, 44.33) +185: vdw ( 27.823, 2.910, 9.761) ( 27.824, 2.911, 9.761) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 ( -2.798, 31.950, -24.954) ( -2.794, 31.961, -24.949) ( 0.17, 0.04, 0.02) +185: bond ( 0.865, 37.377, -18.440) ( 0.865, 37.389, -18.437) ( 0.02, 0.03, 0.01) +185: angle ( 28.069, -8.888, -16.708) ( 28.073, -8.888, -16.706) ( 0.01, 0.01, 0.01) +185: torsion ( 2.389, -0.908, -1.729) ( 2.389, -0.908, -1.730) ( 0.00, 0.01, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-34.121, 4.368, 11.923) (-34.120, 4.368, 11.924) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 ( -2.250, 12.393, 41.148) ( -2.246, 12.396, 41.161) ( 0.19, 0.02, 0.03) +185: bond ( 4.780, 4.268, 30.232) ( 4.780, 4.268, 30.245) ( 0.00, 0.00, 0.04) +185: angle ( 16.232, -17.244, -0.133) ( 16.236, -17.241, -0.133) ( 0.02, 0.02, 0.00) +185: torsion ( -5.400, 9.053, -0.424) ( -5.400, 9.053, -0.424) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-17.862, 16.316, 11.473) (-17.862, 16.317, 11.473) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 4.355, -18.419, -24.741) ( 5.319, -16.378, -20.159) (22.12, 11.08, 18.52) +185: bond (-102.642, 129.702, -111.077) (-102.623, 129.728, -111.057) ( 0.02, 0.02, 0.02) +185: angle ( 75.638, -71.325, 99.210) ( 75.652, -71.312, 99.221) ( 0.02, 0.02, 0.01) +185: torsion ( 8.695, -4.828, -10.298) ( 8.695, -4.827, -10.297) ( 0.01, 0.01, 0.01) +185: oop ( -2.278, -4.478, -10.233) ( -1.350, -2.478, -5.685) (40.72, 44.66, 44.45) +185: vdw ( 24.943, -67.490, 7.658) ( 24.944, -67.489, 7.658) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 ( 63.010, 99.225, 20.093) ( 63.056, 99.274, 19.959) ( 0.07, 0.05, 0.66) +185: bond ( 79.413, 99.565, 30.684) ( 79.432, 99.585, 30.703) ( 0.02, 0.02, 0.06) +185: angle ( -9.952, 30.935, -40.453) ( -9.940, 30.948, -40.444) ( 0.12, 0.04, 0.02) +185: torsion ( -3.372, -4.783, 32.081) ( -3.372, -4.782, 32.085) ( 0.02, 0.02, 0.01) +185: oop ( -0.063, -0.069, 0.766) ( -0.049, -0.054, 0.602) ( 0.08, 0.10, 12.59) +185: vdw ( -3.016, -26.423, -2.986) ( -3.016, -26.422, -2.986) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 ( 37.547, -27.696, 4.109) ( 37.556, -27.688, 4.113) ( 0.03, 0.03, 0.09) +185: bond ( 28.298, -24.654, -12.032) ( 28.305, -24.649, -12.031) ( 0.02, 0.02, 0.01) +185: angle ( 22.190, 33.253, -15.922) ( 22.192, 33.255, -15.920) ( 0.01, 0.01, 0.02) +185: torsion ( -2.195, -14.384, 24.305) ( -2.195, -14.384, 24.306) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-10.747, -21.911, 7.758) (-10.746, -21.910, 7.758) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (-11.344, 26.770, 42.444) (-11.341, 26.774, 42.458) ( 0.03, 0.02, 0.03) +185: bond ( 2.456, 2.184, 29.140) ( 2.456, 2.184, 29.154) ( 0.00, 0.00, 0.05) +185: angle ( -9.382, 12.875, -0.175) ( -9.380, 12.879, -0.175) ( 0.03, 0.03, 0.00) +185: torsion (-13.673, 31.478, -1.206) (-13.673, 31.478, -1.206) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 9.254, -19.767, 14.685) ( 9.255, -19.767, 14.685) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (-22.304, 3.401, -47.032) (-22.301, 3.406, -47.020) ( 0.02, 0.14, 0.03) +185: bond ( 2.349, -14.286, -31.725) ( 2.349, -14.284, -31.714) ( 0.00, 0.02, 0.04) +185: angle ( 2.309, 3.874, -1.575) ( 2.312, 3.876, -1.575) ( 0.13, 0.05, 0.03) +185: torsion (-21.642, 16.962, -9.243) (-21.642, 16.962, -9.243) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.320, -3.149, -4.488) ( -5.320, -3.149, -4.488) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 4.077, -33.813, 26.813) ( 4.081, -33.804, 26.821) ( 0.09, 0.03, 0.03) +185: bond ( -6.848, -27.243, 24.405) ( -6.848, -27.236, 24.411) ( 0.00, 0.03, 0.02) +185: angle (-10.498, 9.945, 8.151) (-10.495, 9.946, 8.153) ( 0.03, 0.01, 0.02) +185: torsion ( 24.181, -10.781, -5.244) ( 24.181, -10.780, -5.244) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -2.757, -5.734, -0.499) ( -2.757, -5.734, -0.499) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 ( 11.733, 55.009, 10.634) ( 11.749, 55.015, 10.625) ( 0.13, 0.01, 0.09) +185: bond ( -1.222, 0.315, -0.136) ( -1.208, 0.316, -0.136) ( 1.13, 0.03, 0.00) +185: angle ( 14.081, 55.806, 4.778) ( 14.081, 55.810, 4.778) ( 0.00, 0.01, 0.00) +185: torsion ( -0.765, -0.332, 6.032) ( -0.765, -0.332, 6.036) ( 0.01, 0.00, 0.07) +185: oop ( -0.007, -0.003, 0.058) ( -0.006, -0.002, 0.045) ( 0.00, 0.00, 0.08) +185: vdw ( -0.355, -0.778, -0.098) ( -0.354, -0.778, -0.098) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 ( 10.482, -3.158, 6.402) ( 10.492, -3.140, 6.353) ( 0.10, 0.57, 0.76) +185: bond ( 0.414, -4.930, -0.217) ( 0.414, -4.915, -0.217) ( 0.01, 0.30, 0.00) +185: angle ( 12.011, 0.962, 1.115) ( 12.015, 0.962, 1.115) ( 0.03, 0.00, 0.01) +185: torsion ( -0.601, -0.285, 5.301) ( -0.601, -0.285, 5.307) ( 0.00, 0.00, 0.10) +185: oop ( -0.029, -0.013, 0.242) ( -0.022, -0.010, 0.188) ( 0.02, 0.00, 1.30) +185: vdw ( -1.313, 1.108, -0.039) ( -1.312, 1.108, -0.039) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 ( 30.780, 158.107, 64.874) ( 30.139, 157.939, 69.869) ( 2.08, 0.11, 7.70) +185: bond (-95.903, 15.782, -199.133) (-95.875, 15.805, -199.113) ( 0.03, 0.14, 0.01) +185: angle (118.197, 123.500, 291.853) (118.211, 123.516, 291.869) ( 0.01, 0.01, 0.01) +185: torsion ( -3.589, -2.850, -0.620) ( -3.588, -2.848, -0.620) ( 0.01, 0.08, 0.03) +185: oop ( 1.121, 0.814, -10.905) ( 0.437, 0.604, -5.947) (61.03, 17.03, 45.47) +185: vdw ( 10.954, 20.861, -16.321) ( 10.955, 20.862, -16.320) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 (-37.631, -20.339, -59.768) (-37.591, -20.305, -59.727) ( 0.11, 0.17, 0.07) +185: bond (-19.638, 14.035, -5.470) (-19.621, 14.046, -5.441) ( 0.09, 0.08, 0.52) +185: angle ( 2.156, -75.195, -60.635) ( 2.166, -75.187, -60.622) ( 0.48, 0.01, 0.02) +185: torsion (-13.317, -12.946, -5.513) (-13.310, -12.934, -5.513) ( 0.06, 0.09, 0.00) +185: oop ( -0.048, -0.052, 0.010) ( -0.045, -0.050, 0.008) ( 0.02, 0.01, 0.00) +185: vdw ( -6.784, 53.819, 11.841) ( -6.782, 53.820, 11.841) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (-154.713, -430.872, -83.506) (-155.090, -430.681, -83.227) ( 0.24, 0.04, 0.33) +185: bond (-41.612, -139.052, 9.393) (-41.596, -139.020, 9.422) ( 0.04, 0.02, 0.31) +185: angle (-177.794, -307.617, -108.703) (-177.788, -307.598, -108.689) ( 0.00, 0.01, 0.01) +185: torsion ( 9.314, 0.875, 4.567) ( 9.313, 0.875, 4.567) ( 0.01, 0.00, 0.00) +185: oop ( 2.243, -0.776, -1.306) ( 1.843, -0.636, -1.070) (17.81, 10.85, 18.03) +185: vdw ( 53.137, 15.698, 12.543) ( 53.138, 15.699, 12.543) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 ( 23.892, -31.275, 44.425) ( 23.897, -31.271, 44.438) ( 0.02, 0.01, 0.03) +185: bond ( 3.796, 4.971, 35.728) ( 3.796, 4.971, 35.742) ( 0.00, 0.00, 0.04) +185: angle ( 25.011, -40.894, 3.030) ( 25.015, -40.891, 3.030) ( 0.02, 0.01, 0.00) +185: torsion ( -1.992, -20.942, 3.124) ( -1.993, -20.942, 3.124) ( 0.03, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -2.923, 25.590, 2.541) ( -2.922, 25.591, 2.542) ( 0.04, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (-51.578, 14.808, -28.254) (-51.561, 14.816, -28.214) ( 0.03, 0.05, 0.14) +185: bond ( 21.566, -14.742, 79.018) ( 21.583, -14.732, 79.046) ( 0.08, 0.07, 0.04) +185: angle (-29.990, 22.642, -44.609) (-29.981, 22.647, -44.598) ( 0.03, 0.02, 0.03) +185: torsion ( -7.402, -9.999, 0.215) ( -7.394, -9.985, 0.215) ( 0.10, 0.14, 0.00) +185: oop ( 0.114, 0.145, -0.000) ( 0.097, 0.123, -0.000) ( 0.20, 0.31, 0.00) +185: vdw (-35.866, 16.762, -62.877) (-35.865, 16.763, -62.877) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 ( -9.338, -0.423, -19.364) ( -9.298, -0.387, -19.323) ( 0.42, 1.55, 0.21) +185: bond (-22.601, 16.510, 33.915) (-22.583, 16.521, 33.940) ( 0.08, 0.07, 0.07) +185: angle ( 9.256, -6.399, 21.189) ( 9.262, -6.395, 21.204) ( 0.07, 0.06, 0.07) +185: torsion ( -3.635, -4.954, 0.185) ( -3.627, -4.941, 0.185) ( 0.21, 0.28, 0.00) +185: oop ( -0.037, -0.049, -0.001) ( -0.030, -0.040, -0.000) ( 0.02, 0.04, 0.00) +185: vdw ( 7.680, -5.532, -74.653) ( 7.679, -5.532, -74.651) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( 14.625, -7.992, -3.371) ( 14.695, -7.915, -3.331) ( 0.48, 0.96, 1.18) +185: bond (-19.694, 14.338, 19.140) (-19.678, 14.348, 19.169) ( 0.08, 0.07, 0.15) +185: angle (-13.808, 10.641, 1.140) (-13.800, 10.646, 1.151) ( 0.06, 0.05, 0.92) +185: torsion ( 2.277, 2.841, 0.060) ( 2.285, 2.855, 0.060) ( 0.34, 0.48, 0.00) +185: oop ( -0.215, -0.283, -0.004) ( -0.179, -0.235, -0.003) ( 0.77, 1.35, 0.00) +185: vdw ( 46.065, -35.530, -23.708) ( 46.065, -35.529, -23.707) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 11.032, -8.892, 3.661) ( 11.029, -8.910, 3.700) ( 0.03, 0.21, 1.08) +185: bond (-43.220, 33.860, -7.922) (-43.203, 33.871, -7.894) ( 0.04, 0.03, 0.35) +185: angle ( 5.370, -2.751, -38.560) ( 5.378, -2.746, -38.548) ( 0.15, 0.17, 0.03) +185: torsion ( -1.231, -1.470, 0.029) ( -1.223, -1.457, 0.029) ( 0.66, 0.90, 0.00) +185: oop ( 0.244, 0.314, 0.008) ( 0.207, 0.266, 0.007) ( 0.90, 1.49, 0.00) +185: vdw ( 49.870, -38.844, 50.106) ( 49.870, -38.843, 50.106) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 ( 35.040, -11.112, -7.538) ( 35.159, -10.971, -7.494) ( 0.34, 1.27, 0.58) +185: bond ( -3.115, 5.491, -146.885) ( -3.097, 5.502, -146.863) ( 0.59, 0.21, 0.01) +185: angle ( 28.451, -22.074, 68.116) ( 28.456, -22.071, 68.132) ( 0.02, 0.01, 0.02) +185: torsion ( 6.340, 7.205, -0.976) ( 6.347, 7.216, -0.976) ( 0.10, 0.15, 0.00) +185: oop ( -0.524, -0.680, -0.024) ( -0.436, -0.565, -0.020) ( 4.64, 7.85, 0.01) +185: vdw ( 3.888, -1.054, 72.231) ( 3.888, -1.054, 72.233) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 ( 26.429, 5.628, 15.362) ( 26.436, 5.634, 15.371) ( 0.03, 0.10, 0.06) +185: bond ( 14.560, -10.532, 14.887) ( 14.566, -10.528, 14.894) ( 0.04, 0.03, 0.04) +185: angle ( -8.953, 6.848, 13.594) ( -8.952, 6.849, 13.596) ( 0.01, 0.01, 0.02) +185: torsion ( 15.921, 21.527, -0.353) ( 15.923, 21.530, -0.353) ( 0.01, 0.02, 0.00) +185: oop ( 0.008, 0.010, -0.000) ( 0.006, 0.009, -0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 4.893, -12.226, -12.766) ( 4.893, -12.226, -12.766) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 ( -5.528, 11.974, -8.448) ( -5.523, 11.977, -8.440) ( 0.09, 0.02, 0.10) +185: bond (-11.891, 9.551, -11.628) (-11.885, 9.555, -11.622) ( 0.05, 0.04, 0.05) +185: angle ( -4.069, 3.054, 6.669) ( -4.068, 3.055, 6.672) ( 0.02, 0.02, 0.04) +185: torsion ( 3.575, 4.553, 0.087) ( 3.577, 4.556, 0.087) ( 0.05, 0.07, 0.00) +185: oop ( 0.025, 0.032, 0.001) ( 0.021, 0.026, 0.001) ( 0.01, 0.02, 0.00) +185: vdw ( 6.832, -5.216, -3.577) ( 6.832, -5.216, -3.577) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( -4.119, 18.843, 76.496) ( -4.146, 18.806, 76.506) ( 0.66, 0.19, 0.01) +185: bond ( -3.906, 1.114, 49.703) ( -3.906, 1.113, 49.715) ( 0.00, 0.01, 0.02) +185: angle (-35.531, 27.684, -3.411) (-35.530, 27.685, -3.411) ( 0.00, 0.00, 0.00) +185: torsion ( 10.449, 13.670, 0.515) ( 10.449, 13.671, 0.515) ( 0.01, 0.01, 0.00) +185: oop ( 0.184, 0.238, 0.009) ( 0.154, 0.199, 0.008) ( 0.55, 0.93, 0.00) +185: vdw ( 24.685, -23.863, 29.680) ( 24.686, -23.862, 29.681) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 ( -5.820, -7.368, 15.017) ( -5.823, -7.374, 15.032) ( 0.06, 0.08, 0.10) +185: bond ( -1.988, 1.341, 17.656) ( -1.988, 1.342, 17.671) ( 0.01, 0.01, 0.08) +185: angle ( 1.111, -0.844, 0.189) ( 1.113, -0.843, 0.189) ( 0.23, 0.12, 0.00) +185: torsion ( -5.653, -7.515, -0.065) ( -5.651, -7.512, -0.065) ( 0.03, 0.04, 0.00) +185: oop ( 0.049, 0.065, 0.001) ( 0.041, 0.054, 0.000) ( 0.04, 0.07, 0.00) +185: vdw ( 0.661, -0.415, -2.763) ( 0.661, -0.415, -2.763) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-12.539, 6.067, 5.303) (-12.546, 6.052, 5.309) ( 0.06, 0.25, 0.10) +185: bond (-12.860, 9.733, 6.528) (-12.852, 9.738, 6.530) ( 0.06, 0.05, 0.03) +185: angle ( 0.009, -0.020, 0.044) ( 0.009, -0.020, 0.047) ( 0.00, 0.00, 0.02) +185: torsion ( -1.782, -2.314, -0.057) ( -1.780, -2.311, -0.057) ( 0.10, 0.14, 0.00) +185: oop ( 0.107, 0.140, 0.002) ( 0.089, 0.116, 0.001) ( 0.19, 0.33, 0.00) +185: vdw ( 1.988, -1.472, -1.213) ( 1.988, -1.472, -1.212) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 (-21.475, -19.086, 14.442) (-21.268, -19.132, 14.340) ( 0.96, 0.24, 0.70) 193: # Unit tests for OBLogP and OBPSA 193: 1..7 193: ok 1 @@ -65589,7 +66074,7 @@ 193: ok 5 # 0 193: ok 6 # 2.0264 193: ok 7 # 29.1 -191/229 Test #193: test_logp_psa_1 .................. Passed 0.19 sec +190/229 Test #193: test_logp_psa_1 .................. Passed 0.32 sec test 194 Start 194: test_math_1 @@ -68300,6 +68785,144 @@ 194: ok 2696 194: ok 2697 194: ok 2698 +185: bond (-28.227, -40.479, -24.358) (-28.218, -40.461, -24.351) ( 0.03, 0.05, 0.03) +185: angle ( -7.269, 20.713, -26.004) ( -7.269, 20.716, -25.999) ( 0.00, 0.02, 0.02) +185: torsion (-17.297, 5.979, 10.109) (-17.297, 5.979, 10.109) ( 0.00, 0.00, 0.00) +185: oop ( -0.893, 0.309, 0.519) ( -0.695, 0.241, 0.405) (17.64, 2.11, 5.95) +185: vdw ( 32.211, -5.608, 54.175) ( 32.211, -5.608, 54.176) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 (191.674, 529.624, 17.656) (191.798, 529.618, 17.621) ( 0.07, 0.00, 0.20) +185: bond ( 58.236, 235.285, -11.641) ( 58.243, 235.306, -11.617) ( 0.01, 0.01, 0.20) +185: angle (117.848, 263.254, 51.661) (117.853, 263.265, 51.664) ( 0.00, 0.00, 0.01) +185: torsion ( 7.170, -2.214, -3.132) ( 7.171, -2.214, -3.132) ( 0.02, 0.01, 0.02) +185: oop ( -0.723, 0.249, 0.417) ( -0.612, 0.211, 0.354) ( 8.03, 0.96, 2.67) +185: vdw ( 9.142, 33.049, -19.649) ( 9.142, 33.050, -19.648) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 (-95.864, -304.195, -16.249) (-95.834, -304.157, -16.216) ( 0.03, 0.01, 0.20) +185: bond ( -7.830, -283.974, 125.651) ( -7.811, -283.947, 125.671) ( 0.25, 0.01, 0.02) +185: angle (-63.048, -27.767, -86.024) (-63.038, -27.756, -86.013) ( 0.02, 0.04, 0.01) +185: torsion ( 2.136, -2.699, -6.132) ( 2.137, -2.699, -6.131) ( 0.06, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-27.123, 10.246, -49.744) (-27.122, 10.246, -49.743) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 (-19.068, 11.021, -38.923) (-19.063, 11.024, -38.912) ( 0.03, 0.03, 0.03) +185: bond (-21.019, -1.122, -37.942) (-21.016, -1.122, -37.932) ( 0.01, 0.02, 0.03) +185: angle ( 3.075, 12.287, -2.069) ( 3.076, 12.290, -2.068) ( 0.05, 0.03, 0.03) +185: torsion ( -1.170, 0.310, 0.639) ( -1.170, 0.310, 0.639) ( 0.02, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.047, -0.454, 0.449) ( 0.047, -0.454, 0.449) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 (-16.760, 36.523, 29.211) (-16.755, 36.531, 29.218) ( 0.03, 0.02, 0.02) +185: bond (-19.545, 27.111, 25.058) (-19.543, 27.117, 25.063) ( 0.01, 0.02, 0.02) +185: angle ( 8.183, -3.579, 10.250) ( 8.185, -3.577, 10.252) ( 0.02, 0.06, 0.02) +185: torsion ( 3.176, 0.660, 1.763) ( 3.177, 0.660, 1.763) ( 0.01, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.575, 12.331, -7.860) ( -8.574, 12.332, -7.860) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 ( 47.268, 16.793, -9.312) ( 47.281, 16.797, -9.309) ( 0.03, 0.03, 0.03) +185: bond ( 40.819, 12.299, -7.273) ( 40.832, 12.300, -7.273) ( 0.03, 0.01, 0.00) +185: angle ( 4.589, -6.863, 14.160) ( 4.589, -6.860, 14.162) ( 0.01, 0.04, 0.01) +185: torsion ( 0.016, 0.138, 0.323) ( 0.016, 0.138, 0.323) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.844, 11.218, -16.522) ( 1.844, 11.218, -16.521) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 26 # gradients +185: ok 27 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (116.287, -8.442, -22.838) (115.961, -8.715, -21.215) ( 0.28, 3.23, 7.11) +185: bond ( 22.087, 34.962, 11.952) ( 22.113, 34.988, 11.955) ( 0.12, 0.08, 0.02) +185: angle (165.435, -77.004, 22.812) (165.451, -76.990, 22.815) ( 0.01, 0.02, 0.01) +185: torsion ( 9.259, 8.251, -38.340) ( 9.260, 8.252, -38.324) ( 0.01, 0.01, 0.04) +185: oop ( 2.175, 1.906, -9.509) ( 1.805, 1.591, -7.909) (17.02, 16.54, 16.83) +185: vdw (-82.669, 23.444, -9.752) (-82.667, 23.444, -9.753) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-155.800, 150.666, 267.741) (-154.650, 151.649, 263.333) ( 0.74, 0.65, 1.65) +185: bond ( 9.289, 69.441, 23.457) ( 9.318, 69.474, 23.461) ( 0.31, 0.05, 0.02) +185: angle (-107.245, 105.199, 110.114) (-107.231, 105.217, 110.118) ( 0.01, 0.02, 0.00) +185: torsion (-32.308, -13.312, 54.815) (-32.307, -13.311, 54.830) ( 0.00, 0.00, 0.03) +185: oop ( -6.535, -5.596, 26.451) ( -5.431, -4.669, 22.019) (16.90, 16.58, 16.75) +185: vdw (-19.000, -5.065, 52.904) (-19.000, -5.063, 52.905) ( 0.00, 0.04, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-57.832, 13.874, -100.971) (-58.268, 13.545, -99.127) ( 0.76, 2.38, 1.83) +185: bond (-38.862, -10.395, -15.474) (-38.837, -10.368, -15.471) ( 0.07, 0.26, 0.02) +185: angle (-109.964, -43.953, -25.984) (-109.949, -43.939, -25.981) ( 0.01, 0.03, 0.01) +185: torsion ( 21.720, 18.174, -85.176) ( 21.721, 18.175, -85.164) ( 0.00, 0.00, 0.01) +185: oop ( 2.730, 2.131, -10.332) ( 2.250, 1.759, -8.506) (17.57, 17.48, 17.67) +185: vdw ( 66.545, 47.917, 35.994) ( 66.546, 47.918, 35.994) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (184.459, -239.482, -29.973) (184.508, -239.437, -29.957) ( 0.03, 0.02, 0.06) +185: bond (-32.139, 7.417, -7.582) (-32.111, 7.449, -7.577) ( 0.09, 0.43, 0.06) +185: angle (144.581, -202.810, -20.798) (144.599, -202.798, -20.794) ( 0.01, 0.01, 0.02) +185: torsion ( -1.634, -4.597, -9.079) ( -1.633, -4.596, -9.069) ( 0.06, 0.02, 0.11) +185: oop ( -0.003, -0.005, 0.035) ( -0.004, -0.005, 0.033) ( 0.00, 0.00, 0.01) +185: vdw ( 73.655, -39.487, 7.449) ( 73.657, -39.486, 7.449) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-72.114, 270.082, 106.351) (-72.064, 270.118, 106.344) ( 0.07, 0.01, 0.01) +185: bond ( 18.507, 66.722, 22.387) ( 18.545, 66.737, 22.391) ( 0.21, 0.02, 0.02) +185: angle (-58.001, 253.644, 45.410) (-57.997, 253.659, 45.411) ( 0.01, 0.01, 0.00) +185: torsion (-14.088, -14.246, 55.093) (-14.087, -14.246, 55.103) ( 0.00, 0.01, 0.02) +185: oop ( -0.043, -0.038, 0.154) ( -0.037, -0.032, 0.132) ( 0.03, 0.02, 0.34) +185: vdw (-18.489, -36.000, -16.693) (-18.488, -35.999, -16.693) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (-144.386, -274.299, -65.742) (-144.318, -274.236, -65.806) ( 0.05, 0.02, 0.10) +185: bond ( 24.508, -14.699, 2.276) ( 24.539, -14.671, 2.278) ( 0.13, 0.19, 0.12) +185: angle (-110.762, -191.038, -70.306) (-110.747, -191.026, -70.305) ( 0.01, 0.01, 0.00) +185: torsion ( -6.352, -6.639, 30.953) ( -6.351, -6.638, 30.969) ( 0.01, 0.01, 0.05) +185: oop ( -0.117, -0.124, 0.529) ( -0.098, -0.104, 0.445) ( 0.22, 0.25, 4.46) +185: vdw (-51.662, -61.799, -29.194) (-51.661, -61.798, -29.193) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (122.317, 204.297, 91.404) (122.354, 204.333, 91.400) ( 0.03, 0.02, 0.00) +185: bond (-59.287, 40.804, -39.722) (-59.267, 40.822, -39.705) ( 0.03, 0.04, 0.04) +185: angle (169.152, 160.163, 141.143) (169.162, 160.174, 141.153) ( 0.01, 0.01, 0.01) +185: torsion ( 11.730, 31.489, -2.761) ( 11.730, 31.488, -2.760) ( 0.00, 0.00, 0.02) +185: oop ( -0.052, -0.048, 0.202) ( -0.044, -0.041, 0.170) ( 0.04, 0.04, 0.63) +185: vdw ( 0.773, -28.111, -7.459) ( 0.773, -28.110, -7.459) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (203.160, -45.288, -431.202) (202.847, -45.562, -429.849) ( 0.15, 0.61, 0.31) +185: bond ( 95.715, 18.633, -250.426) ( 95.719, 18.665, -250.410) ( 0.00, 0.17, 0.01) +185: angle (101.532, -91.827, -165.456) (101.541, -91.824, -165.450) ( 0.01, 0.00, 0.00) +185: torsion ( 13.941, 3.202, -5.164) ( 13.941, 3.202, -5.161) ( 0.00, 0.01, 0.05) +185: oop ( 2.059, 1.964, -8.438) ( 1.732, 1.654, -7.110) (15.90, 15.77, 15.74) +185: vdw (-10.088, 22.740, -1.718) (-10.086, 22.741, -1.718) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-119.586, -4.170, 306.701) (-119.558, -4.136, 306.738) ( 0.02, 0.82, 0.01) +185: bond (-74.362, -193.521, 251.137) (-74.343, -193.499, 251.163) ( 0.03, 0.01, 0.01) +185: angle (-42.941, 160.865, 63.012) (-42.932, 160.877, 63.023) ( 0.02, 0.01, 0.02) +185: torsion ( 3.312, 2.617, 2.887) ( 3.313, 2.617, 2.887) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.595, 25.869, -10.335) ( -5.595, 25.869, -10.335) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 1.128, -17.670, 8.275) ( 1.188, -17.614, 8.174) ( 5.31, 0.31, 1.23) +185: bond (-74.691, -54.906, -31.978) (-74.672, -54.888, -31.960) ( 0.03, 0.03, 0.06) +185: angle ( 57.560, 23.646, 21.495) ( 57.570, 23.656, 21.502) ( 0.02, 0.04, 0.03) +185: torsion ( -0.752, -2.541, 6.822) ( -0.753, -2.542, 6.822) ( 0.05, 0.04, 0.01) +185: oop ( -0.164, -0.141, 0.673) ( -0.133, -0.114, 0.545) ( 0.51, 0.38, 8.62) +185: vdw ( 19.175, 16.273, 11.263) ( 19.176, 16.274, 11.263) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 ( 7.300, -10.594, -0.715) ( 7.342, -10.551, -0.744) ( 0.59, 0.40, 2.08) +185: bond ( 70.242, -27.806, 10.923) ( 70.262, -27.788, 10.941) ( 0.03, 0.06, 0.17) +185: angle (-42.172, 23.429, -1.074) (-42.163, 23.439, -1.067) ( 0.02, 0.04, 0.67) +185: torsion ( 0.776, 0.111, -5.336) ( 0.776, 0.112, -5.332) ( 0.02, 0.01, 0.06) +185: oop ( -0.068, -0.069, 0.306) ( -0.055, -0.056, 0.248) ( 0.09, 0.09, 1.78) +185: vdw (-21.478, -6.259, -5.534) (-21.477, -6.258, -5.534) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-347.962, -83.970, -34.862) (-347.919, -83.904, -34.737) ( 0.01, 0.08, 0.36) +185: bond (-95.159, 57.313, -18.541) (-95.123, 57.343, -18.539) ( 0.04, 0.05, 0.01) +185: angle (-217.544, -227.821, 8.524) (-217.526, -227.800, 8.524) ( 0.01, 0.01, 0.00) +185: torsion ( 0.732, -1.049, -7.161) ( 0.733, -1.048, -7.131) ( 0.03, 0.07, 0.43) +185: oop ( 0.065, -0.091, -0.610) ( 0.054, -0.078, -0.517) ( 0.07, 0.12, 5.67) +185: vdw (-36.057, 87.678, -17.073) (-36.056, 87.680, -17.073) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (-47.159, 1.404, -6.248) (-47.121, 1.446, -6.216) ( 0.08, 2.99, 0.52) +185: bond ( 4.431, -78.812, 12.662) ( 4.458, -78.785, 12.664) ( 0.61, 0.03, 0.01) +185: angle (-82.462, 46.267, -15.546) (-82.451, 46.280, -15.546) ( 0.01, 0.03, 0.00) +185: torsion ( 0.144, -0.241, -1.412) ( 0.144, -0.240, -1.388) ( 0.00, 0.01, 1.66) +185: oop ( -0.002, 0.003, 0.018) ( -0.003, 0.004, 0.025) ( 0.00, 0.00, 0.01) +185: vdw ( 30.730, 34.187, -1.971) ( 30.731, 34.188, -1.971) ( 0.00, 0.00, 0.00) 194: ok 2699 194: ok 2700 194: ok 2701 @@ -111607,97 +112230,866 @@ 194: # math: passed testBasics_matrix3x3 194: 1..46000 194: # math: all tests are successful -181: 40 (-14.084, 0.166, 1.101) (-14.081, 0.167, 1.102) ( 0.02, 0.01, 0.07) -181: bond (-15.161, 0.766, 2.378) (-15.158, 0.766, 2.378) ( 0.02, 0.01, 0.01) -181: angle ( 0.632, -0.293, 4.123) ( 0.632, -0.293, 4.124) ( 0.00, 0.01, 0.01) -181: strbnd ( 0.268, 0.146, -1.361) ( 0.268, 0.146, -1.361) ( 0.00, 0.00, 0.00) -181: torsion ( -0.102, -0.786, -0.394) ( -0.102, -0.786, -0.394) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.279, 0.334, -3.644) ( 0.280, 0.334, -3.644) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 41 ( 4.171, -11.140, 1.325) ( 4.172, -11.137, 1.325) ( 0.02, 0.02, 0.06) -181: bond ( 4.150, -14.362, 1.795) ( 4.150, -14.360, 1.795) ( 0.01, 0.02, 0.01) -181: angle ( -1.040, 0.213, 4.111) ( -1.039, 0.213, 4.111) ( 0.04, 0.00, 0.01) -181: strbnd ( 0.104, 0.125, -1.337) ( 0.104, 0.125, -1.337) ( 0.00, 0.00, 0.00) -181: torsion ( -1.377, -0.373, 0.198) ( -1.377, -0.373, 0.198) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.335, 3.257, -3.441) ( 2.335, 3.257, -3.441) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 42 ( -4.567, 10.654, -2.215) ( -4.567, 10.656, -2.215) ( 0.02, 0.03, 0.03) -181: bond ( -3.731, 13.029, -0.572) ( -3.730, 13.032, -0.572) ( 0.01, 0.02, 0.00) -181: angle ( 1.346, 0.459, 1.669) ( 1.346, 0.459, 1.669) ( 0.03, 0.00, 0.03) -181: strbnd ( -0.246, -0.135, -0.322) ( -0.246, -0.135, -0.322) ( 0.00, 0.00, 0.00) -181: torsion ( -0.006, -0.001, 0.005) ( -0.006, -0.001, 0.005) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.931, -2.698, -2.995) ( -1.931, -2.698, -2.995) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 43 ( 11.621, -1.350, -2.700) ( 11.624, -1.349, -2.700) ( 0.03, 0.04, 0.02) -181: bond ( 13.434, -0.728, -1.655) ( 13.437, -0.728, -1.655) ( 0.02, 0.01, 0.01) -181: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) -181: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) -181: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) -181: bond ( -2.735, -4.743, 12.407) ( -2.734, -4.742, 12.410) ( 0.01, 0.01, 0.02) -181: angle ( 2.115, 0.037, 0.480) ( 2.115, 0.037, 0.480) ( 0.02, 0.00, 0.00) -181: strbnd ( -0.131, -0.084, -0.698) ( -0.131, -0.084, -0.698) ( 0.00, 0.00, 0.00) -181: torsion ( -0.336, 0.257, 0.024) ( -0.336, 0.257, 0.024) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.272, -0.558, -1.860) ( -2.272, -0.558, -1.860) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 45 ( 6.016, 7.613, 2.296) ( 6.018, 7.618, 2.287) ( 0.03, 0.06, 0.41) -181: bond ( 9.306, 9.280, 2.085) ( 9.308, 9.282, 2.085) ( 0.02, 0.02, 0.01) -181: angle ( -0.825, 0.781, 0.202) ( -0.825, 0.782, 0.202) ( 0.03, 0.02, 0.00) -181: strbnd ( -0.536, -0.577, -0.147) ( -0.536, -0.577, -0.147) ( 0.00, 0.00, 0.00) -181: torsion ( -0.003, 0.038, -0.155) ( -0.003, 0.038, -0.155) ( 0.00, 0.00, 0.00) -181: oop ( 0.001, -0.014, 0.060) ( 0.001, -0.012, 0.050) ( 0.00, 0.00, 0.06) -181: vdw ( 0.608, -1.936, -0.168) ( 0.608, -1.936, -0.168) ( 0.00, 0.00, 0.00) -181: electro ( -2.535, 0.041, 0.419) ( -2.535, 0.041, 0.419) ( 0.00, 0.00, 0.00) -181: 46 ( -0.787, 8.785, 2.088) ( -0.787, 8.791, 2.076) ( 0.06, 0.07, 0.60) -181: bond ( -2.236, 11.174, 2.917) ( -2.236, 11.177, 2.918) ( 0.01, 0.03, 0.01) -181: angle ( 7.037, 1.340, 0.260) ( 7.038, 1.340, 0.260) ( 0.01, 0.00, 0.00) -181: strbnd ( 0.866, -2.736, -0.746) ( 0.866, -2.736, -0.746) ( 0.00, 0.00, 0.00) -181: torsion ( 0.005, -0.155, 0.595) ( 0.005, -0.155, 0.596) ( 0.00, 0.00, 0.02) -181: oop ( 0.002, -0.022, 0.087) ( 0.001, -0.019, 0.074) ( 0.00, 0.01, 0.11) -181: vdw ( -6.676, -0.740, -0.917) ( -6.676, -0.740, -0.917) ( 0.00, 0.00, 0.00) -181: electro ( 0.216, -0.076, -0.108) ( 0.216, -0.076, -0.108) ( 0.00, 0.00, 0.00) -181: 47 ( 3.539, -5.729, -2.999) ( 3.540, -5.736, -2.962) ( 0.03, 0.12, 1.22) -181: bond ( 3.394, -11.784, -3.276) ( 3.394, -11.781, -3.275) ( 0.01, 0.03, 0.01) -181: angle ( 2.930, 0.813, 0.113) ( 2.931, 0.813, 0.113) ( 0.02, 0.00, 0.00) -181: strbnd ( -0.210, 2.122, 0.663) ( -0.210, 2.122, 0.663) ( 0.00, 0.00, 0.00) -181: torsion ( -0.017, 0.295, -1.081) ( -0.017, 0.295, -1.080) ( 0.00, 0.00, 0.03) -181: oop ( -0.001, 0.065, -0.234) ( -0.001, 0.055, -0.198) ( 0.00, 0.06, 0.85) -181: vdw ( -3.105, 0.175, 0.934) ( -3.105, 0.175, 0.934) ( 0.01, 0.00, 0.00) -181: electro ( 0.548, 2.584, -0.118) ( 0.548, 2.584, -0.118) ( 0.00, 0.00, 0.00) -181: 48 (-12.816, -1.854, 2.520) (-12.814, -1.854, 2.521) ( 0.02, 0.04, 0.03) -181: bond (-14.576, -0.381, 3.434) (-14.573, -0.381, 3.434) ( 0.02, 0.00, 0.01) -181: angle ( 0.009, -1.112, -0.086) ( 0.009, -1.111, -0.085) ( 0.00, 0.06, 0.00) -181: strbnd ( 1.318, -0.737, -0.196) ( 1.318, -0.737, -0.196) ( 0.00, 0.00, 0.00) -181: torsion ( 0.019, 0.024, 0.082) ( 0.019, 0.024, 0.082) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.413, 0.351, -0.714) ( 0.413, 0.351, -0.714) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 49 ( 5.085, 1.582, 9.404) ( 5.086, 1.583, 9.406) ( 0.02, 0.07, 0.02) -181: bond ( 5.282, 5.246, 8.963) ( 5.283, 5.247, 8.965) ( 0.01, 0.01, 0.02) -181: angle ( -6.276, 0.410, 3.458) ( -6.276, 0.410, 3.458) ( 0.01, 0.02, 0.01) -181: strbnd ( 0.301, -0.757, 0.046) ( 0.301, -0.757, 0.046) ( 0.00, 0.00, 0.00) -181: torsion ( -0.066, 0.065, 0.001) ( -0.066, 0.065, 0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 5.844, -3.382, -3.063) ( 5.844, -3.382, -3.063) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 50 ( -4.133, 12.029, -0.342) ( -4.132, 12.031, -0.341) ( 0.02, 0.02, 0.02) -181: bond ( -5.002, 12.797, 0.970) ( -5.002, 12.800, 0.970) ( 0.01, 0.02, 0.01) -181: angle ( 0.821, 0.446, -1.651) ( 0.821, 0.446, -1.650) ( 0.03, 0.00, 0.03) -181: strbnd ( 0.347, -0.722, -0.122) ( 0.347, -0.722, -0.122) ( 0.00, 0.00, 0.00) -181: torsion ( -0.174, -0.064, -0.056) ( -0.174, -0.064, -0.056) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.125, -0.429, 0.516) ( -0.125, -0.429, 0.516) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 51 ( 12.057, 2.405, -2.800) ( 12.060, 2.406, -2.799) ( 0.02, 0.02, 0.03) -181: bond ( 11.866, 0.949, -3.585) ( 11.869, 0.949, -3.584) ( 0.02, 0.01, 0.01) -192/229 Test #194: test_math_1 ...................... Passed 0.52 sec +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 ( 96.852, 4.630, 8.342) ( 96.892, 4.670, 8.379) ( 0.04, 0.87, 0.43) +185: bond (-81.099, -19.893, -5.762) (-81.075, -19.864, -5.760) ( 0.03, 0.15, 0.03) +185: angle ( 84.801, 33.466, 4.032) ( 84.815, 33.475, 4.033) ( 0.02, 0.03, 0.01) +185: torsion ( 0.104, -0.149, -0.999) ( 0.104, -0.149, -0.979) ( 0.00, 0.01, 2.05) +185: oop ( 0.008, -0.012, -0.078) ( 0.007, -0.010, -0.064) ( 0.00, 0.00, 0.10) +185: vdw ( 93.038, -8.781, 11.149) ( 93.040, -8.782, 11.149) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 24.690, -95.271, 15.467) ( 24.730, -95.231, 15.482) ( 0.16, 0.04, 0.10) +185: bond ( -7.132, 82.507, -13.213) ( -7.103, 82.532, -13.212) ( 0.40, 0.03, 0.01) +185: angle ( -4.266, -90.118, 13.138) ( -4.256, -90.105, 13.138) ( 0.23, 0.01, 0.00) +185: torsion ( 0.185, -0.262, -1.771) ( 0.185, -0.261, -1.751) ( 0.00, 0.01, 1.16) +185: oop ( -0.005, 0.007, 0.047) ( -0.004, 0.006, 0.039) ( 0.00, 0.00, 0.04) +185: vdw ( 35.908, -87.405, 17.267) ( 35.909, -87.403, 17.267) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (-14.226, 47.407, -7.376) (-14.186, 47.450, -7.339) ( 0.27, 0.09, 0.50) +185: bond ( 79.107, 23.236, 4.878) ( 79.134, 23.262, 4.880) ( 0.03, 0.11, 0.03) +185: angle (-66.419, 62.051, -14.039) (-66.406, 62.063, -14.039) ( 0.02, 0.02, 0.00) +185: torsion ( 0.056, -0.204, -1.211) ( 0.056, -0.203, -1.189) ( 0.00, 0.01, 1.85) +185: oop ( -0.002, 0.001, 0.008) ( -0.003, 0.003, 0.021) ( 0.00, 0.00, 0.01) +185: vdw (-26.968, -37.677, 2.988) (-26.968, -37.676, 2.988) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-39.515, 382.680, -63.790) (-39.454, 382.721, -63.819) ( 0.16, 0.01, 0.04) +185: bond (-133.796, 87.788, -25.421) (-133.762, 87.821, -25.419) ( 0.03, 0.04, 0.01) +185: angle (188.007, 285.937, -24.977) (188.027, 285.953, -24.977) ( 0.01, 0.01, 0.00) +185: torsion ( 0.382, -0.385, -2.583) ( 0.383, -0.384, -2.558) ( 0.01, 0.02, 0.99) +185: oop ( -0.021, 0.035, 0.233) ( -0.016, 0.027, 0.176) ( 0.01, 0.03, 1.31) +185: vdw (-94.088, 9.305, -11.042) (-94.085, 9.305, -11.042) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (212.966, -78.853, 86.599) (213.063, -78.852, 86.189) ( 0.05, 0.00, 0.47) +185: bond ( 32.722, -204.290, 33.509) ( 32.759, -204.250, 33.510) ( 0.11, 0.02, 0.00) +185: angle (159.584, 163.634, -10.633) (159.597, 163.653, -10.632) ( 0.01, 0.01, 0.01) +185: torsion ( -5.949, 8.499, 59.353) ( -5.949, 8.500, 59.376) ( 0.00, 0.01, 0.04) +185: oop ( -0.214, 0.297, 2.136) ( -0.168, 0.239, 1.700) ( 0.99, 1.74, 20.41) +185: vdw ( 26.823, -46.995, 2.235) ( 26.824, -46.994, 2.235) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 (1019.396, 300.440, 81.714) (1019.454, 300.455, 81.497) ( 0.01, 0.00, 0.27) +185: bond (111.633, 0.358, 7.479) (111.661, 0.396, 7.479) ( 0.03, 1.35, 0.00) +185: angle (888.998, 300.890, 82.517) (889.014, 300.903, 82.518) ( 0.00, 0.00, 0.00) +185: torsion ( -0.754, 0.132, 4.980) ( -0.754, 0.133, 4.992) ( 0.00, 0.00, 0.25) +185: oop ( -0.014, 0.046, 0.300) ( -0.002, 0.010, 0.069) ( 0.02, 0.17, 6.96) +185: vdw ( 19.534, -0.986, -13.562) ( 19.534, -0.986, -13.562) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (-388.615, -447.620, 27.265) (-388.593, -447.552, 27.475) ( 0.01, 0.02, 0.77) +185: bond (187.005, -176.800, 44.071) (187.029, -176.769, 44.073) ( 0.01, 0.02, 0.00) +185: angle (-578.131, -267.848, -1.152) (-578.119, -267.841, -1.153) ( 0.00, 0.00, 0.03) +185: torsion ( 0.858, -2.027, -13.278) ( 0.858, -2.026, -13.269) ( 0.01, 0.01, 0.06) +185: oop ( 0.040, -0.081, -0.537) ( 0.027, -0.051, -0.337) ( 0.05, 0.25, 10.76) +185: vdw ( 1.612, -0.864, -1.840) ( 1.612, -0.864, -1.840) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (-794.623, -314.468, -466.439) (-794.605, -314.423, -466.288) ( 0.00, 0.01, 0.03) +185: bond (-161.101, 6.643, -48.436) (-161.085, 6.666, -48.428) ( 0.01, 0.34, 0.02) +185: angle (-581.286, -318.955, -397.058) (-581.278, -318.953, -397.054) ( 0.00, 0.00, 0.00) +185: torsion ( 3.410, -0.722, -12.178) ( 3.410, -0.722, -12.176) ( 0.00, 0.01, 0.02) +185: oop ( 0.022, -0.047, -0.324) ( 0.014, -0.027, -0.187) ( 0.02, 0.10, 4.46) +185: vdw (-55.668, -1.388, -8.443) (-55.666, -1.388, -8.443) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (-105.736, 234.763, 265.708) (-105.719, 234.782, 265.709) ( 0.02, 0.01, 0.00) +185: bond ( 86.180, 110.253, 19.659) ( 86.189, 110.267, 19.659) ( 0.01, 0.01, 0.00) +185: angle ( 55.099, -87.896, 251.431) ( 55.101, -87.895, 251.433) ( 0.00, 0.00, 0.00) +185: torsion ( -1.509, 0.859, 1.795) ( -1.509, 0.859, 1.795) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-245.506, 211.547, -7.177) (-245.500, 211.551, -7.178) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 (-22.924, 48.489, 2.238) (-22.916, 48.496, 2.254) ( 0.03, 0.01, 0.74) +185: bond ( 13.208, 12.111, 5.841) ( 13.216, 12.117, 5.843) ( 0.06, 0.05, 0.03) +185: angle (-43.891, 47.393, 0.985) (-43.889, 47.395, 0.985) ( 0.01, 0.00, 0.01) +185: torsion ( 0.664, 0.643, -2.841) ( 0.664, 0.644, -2.838) ( 0.01, 0.01, 0.12) +185: oop ( 0.018, 0.019, -0.080) ( 0.016, 0.016, -0.069) ( 0.00, 0.01, 0.09) +185: vdw ( 7.076, -11.676, -1.667) ( 7.077, -11.676, -1.667) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( -7.837, -44.589, 4.424) ( -7.833, -44.576, 4.426) ( 0.06, 0.03, 0.05) +185: bond ( -6.253, -34.723, 4.129) ( -6.253, -34.710, 4.129) ( 0.00, 0.04, 0.00) +185: angle ( -4.590, 0.221, -5.090) ( -4.587, 0.221, -5.088) ( 0.07, 0.00, 0.05) +185: torsion ( 0.281, -1.964, -16.082) ( 0.280, -1.964, -16.083) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 2.725, -8.123, 21.468) ( 2.726, -8.123, 21.468) ( 0.04, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 6.785, -15.171, 48.550) ( 6.791, -15.167, 48.560) ( 0.08, 0.03, 0.02) +185: bond ( 22.381, 13.458, 37.096) ( 22.384, 13.459, 37.105) ( 0.01, 0.01, 0.02) +185: angle (-15.995, 32.011, -1.965) (-15.993, 32.013, -1.964) ( 0.01, 0.01, 0.04) +185: torsion ( -6.680, -21.602, 11.866) ( -6.681, -21.603, 11.866) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 7.079, -39.037, 1.553) ( 7.080, -39.036, 1.553) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 ( 21.953, -18.144, -48.857) ( 21.956, -18.136, -48.846) ( 0.01, 0.04, 0.02) +185: bond ( 8.565, -18.256, -28.608) ( 8.566, -18.252, -28.599) ( 0.01, 0.02, 0.03) +185: angle ( -5.074, -43.418, 26.189) ( -5.072, -43.416, 26.189) ( 0.03, 0.01, 0.00) +185: torsion ( 9.100, -0.002, 2.727) ( 9.100, -0.002, 2.727) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 9.362, 43.533, -49.165) ( 9.362, 43.534, -49.164) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (-32.837, 20.876, -23.101) (-32.827, 20.882, -23.098) ( 0.03, 0.03, 0.02) +185: bond (-33.689, 24.661, -9.207) (-33.681, 24.666, -9.207) ( 0.03, 0.02, 0.00) +185: angle ( 4.466, 3.179, -7.826) ( 4.467, 3.180, -7.823) ( 0.03, 0.05, 0.04) +185: torsion ( -3.400, -6.881, -5.998) ( -3.400, -6.881, -5.998) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.214, -0.083, -0.070) ( -0.214, -0.083, -0.070) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 ( 29.459, 32.359, 5.387) ( 29.468, 32.365, 5.391) ( 0.03, 0.02, 0.08) +185: bond ( 32.279, 25.004, 10.637) ( 32.287, 25.009, 10.638) ( 0.02, 0.02, 0.01) +185: angle ( 2.262, -0.130, -6.570) ( 2.263, -0.129, -6.566) ( 0.04, 0.02, 0.05) +185: torsion ( -4.847, 5.257, 2.351) ( -4.847, 5.257, 2.351) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.236, 2.228, -1.031) ( -0.236, 2.228, -1.031) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( 23.800, -9.730, 23.722) ( 23.807, -9.723, 23.727) ( 0.03, 0.07, 0.02) +185: bond ( 31.491, -22.473, 25.990) ( 31.497, -22.470, 25.994) ( 0.02, 0.01, 0.02) +185: angle (-10.048, -31.603, -15.144) (-10.047, -31.601, -15.143) ( 0.01, 0.01, 0.01) +185: torsion ( -0.676, 0.286, 1.067) ( -0.676, 0.286, 1.066) ( 0.01, 0.00, 0.05) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.033, 44.061, 11.809) ( 3.033, 44.062, 11.809) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 ( 15.633, 15.357, -37.055) ( 15.637, 15.361, -37.045) ( 0.03, 0.02, 0.03) +185: bond ( 19.159, 16.724, -32.895) ( 19.161, 16.726, -32.887) ( 0.01, 0.01, 0.03) +185: angle ( -3.819, -4.250, -4.386) ( -3.817, -4.248, -4.385) ( 0.05, 0.04, 0.03) +185: torsion ( -1.276, 1.541, 0.040) ( -1.276, 1.540, 0.040) ( 0.02, 0.03, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.569, 1.342, 0.187) ( 1.569, 1.342, 0.187) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-19.753, 28.914, 24.017) (-19.748, 28.922, 24.022) ( 0.02, 0.03, 0.02) +185: bond (-13.995, 29.540, 23.071) (-13.993, 29.547, 23.075) ( 0.01, 0.03, 0.02) +185: angle (-27.081, -2.299, -13.480) (-27.079, -2.298, -13.479) ( 0.01, 0.04, 0.01) +185: torsion ( 0.414, -1.810, 2.570) ( 0.414, -1.810, 2.569) ( 0.00, 0.01, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 20.909, 3.483, 11.857) ( 20.910, 3.483, 11.857) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 (-22.297, -33.757, -28.551) (-22.289, -33.748, -28.549) ( 0.03, 0.03, 0.01) +185: bond (-25.733, -29.234, -5.362) (-25.727, -29.226, -5.362) ( 0.02, 0.03, 0.00) +185: angle ( 19.085, -16.487, -1.723) ( 19.086, -16.485, -1.721) ( 0.01, 0.01, 0.11) +185: torsion ( 3.333, 1.004, -21.468) ( 3.333, 1.004, -21.468) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-18.982, 10.960, 0.002) (-18.982, 10.960, 0.002) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 (-12.011, 7.338, 43.758) (-12.007, 7.343, 43.768) ( 0.03, 0.07, 0.02) +185: bond (-11.801, 20.330, 32.128) (-11.800, 20.334, 32.137) ( 0.01, 0.02, 0.03) +185: angle ( 16.633, 4.884, 3.016) ( 16.635, 4.886, 3.016) ( 0.01, 0.03, 0.03) +185: torsion ( -7.580, -17.156, 8.071) ( -7.580, -17.155, 8.072) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -9.262, -0.721, 0.543) ( -9.262, -0.721, 0.543) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 ( 11.313, 44.694, -21.813) ( 11.315, 44.701, -21.804) ( 0.02, 0.01, 0.04) +185: bond ( -1.579, 24.927, -33.437) ( -1.579, 24.932, -33.428) ( 0.01, 0.02, 0.03) +185: angle ( 11.630, 2.486, 1.305) ( 11.633, 2.487, 1.306) ( 0.02, 0.05, 0.05) +185: torsion ( 4.701, 17.021, 12.473) ( 4.701, 17.021, 12.473) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.440, 0.260, -2.154) ( -3.440, 0.260, -2.154) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 ( -0.828, -5.232, -0.655) ( -0.821, -5.219, -0.641) ( 0.59, 0.24, 0.91) +185: bond ( -3.744, -5.083, 0.375) ( -3.739, -5.074, 0.375) ( 0.14, 0.19, 0.00) +185: angle ( 2.261, -1.631, 0.531) ( 2.264, -1.629, 0.531) ( 0.12, 0.08, 0.00) +185: torsion ( 0.141, -0.201, -1.325) ( 0.141, -0.201, -1.320) ( 0.00, 0.00, 0.39) +185: oop ( 0.005, -0.007, -0.043) ( 0.004, -0.005, -0.034) ( 0.00, 0.00, 0.04) +185: vdw ( 0.510, 1.690, -0.193) ( 0.510, 1.690, -0.193) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 (-26.249, 5.898, -5.175) (-26.234, 5.903, -5.171) ( 0.06, 0.07, 0.08) +185: bond (-29.191, 3.711, -3.730) (-29.177, 3.711, -3.730) ( 0.05, 0.01, 0.01) +185: angle ( 0.259, 1.789, -0.245) ( 0.259, 1.793, -0.245) ( 0.00, 0.22, 0.00) +185: torsion ( 0.150, -0.213, -1.393) ( 0.150, -0.213, -1.388) ( 0.00, 0.00, 0.34) +185: oop ( -0.001, 0.001, 0.007) ( -0.001, 0.001, 0.006) ( 0.00, 0.00, 0.00) +185: vdw ( 2.534, 0.611, 0.186) ( 2.534, 0.612, 0.186) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 (-14.760, 22.916, -4.947) (-14.755, 22.930, -4.936) ( 0.04, 0.06, 0.22) +185: bond (-12.077, 26.778, -5.388) (-12.074, 26.791, -5.387) ( 0.02, 0.05, 0.01) +185: angle ( -2.847, -1.306, -0.117) ( -2.843, -1.305, -0.117) ( 0.12, 0.05, 0.00) +185: torsion ( -0.021, 0.028, 0.184) ( -0.021, 0.028, 0.189) ( 0.00, 0.00, 0.09) +185: oop ( 0.004, -0.005, -0.036) ( 0.003, -0.005, -0.030) ( 0.00, 0.00, 0.02) +185: vdw ( 0.181, -2.579, 0.409) ( 0.181, -2.579, 0.409) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 ( 1.676, 4.570, 2.504) ( 1.683, 4.583, 2.523) ( 0.40, 0.29, 0.76) +185: bond ( 3.709, 4.859, -0.358) ( 3.715, 4.869, -0.358) ( 0.15, 0.19, 0.00) +185: angle ( -0.235, 0.177, 0.010) ( -0.232, 0.178, 0.010) ( 0.06, 0.02, 0.00) +185: torsion ( -0.300, 0.446, 2.942) ( -0.300, 0.446, 2.947) ( 0.00, 0.01, 0.18) +185: oop ( 0.007, -0.011, -0.070) ( 0.006, -0.009, -0.056) ( 0.00, 0.00, 0.10) +185: vdw ( -1.505, -0.901, -0.020) ( -1.505, -0.901, -0.020) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 39 (346.901, -95.929, -20.455) (346.888, -95.873, -20.204) ( 0.00, 0.06, 1.23) +185: bond ( 22.848, 82.013, -8.313) ( 22.850, 82.033, -8.313) ( 0.01, 0.02, 0.00) +185: angle ( 43.123, -11.220, 7.821) ( 43.127, -11.220, 7.821) ( 0.01, 0.00, 0.00) +185: torsion ( 2.724, -3.366, -25.736) ( 2.724, -3.366, -25.730) ( 0.00, 0.00, 0.02) +185: oop ( 0.108, -0.137, -1.058) ( 0.082, -0.105, -0.811) ( 0.28, 0.44, 23.28) +185: vdw (278.098, -163.217, 6.830) (278.106, -163.215, 6.829) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 28 # gradients +185: ok 29 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (-163.075, -474.890, -57.206) (-163.047, -474.859, -57.180) ( 0.02, 0.01, 0.04) +185: bond ( 10.155, 19.969, 0.323) ( 10.175, 19.991, 0.338) ( 0.19, 0.11, 0.49) +185: angle (-166.513, -477.310, -56.180) (-166.506, -477.302, -56.172) ( 0.00, 0.00, 0.01) +185: torsion ( 7.010, -4.799, 10.158) ( 7.011, -4.798, 10.160) ( 0.02, 0.02, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-13.727, -12.750, -11.507) (-13.727, -12.750, -11.507) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-185.923, 62.793, 314.602) (-185.888, 62.822, 314.635) ( 0.02, 0.05, 0.01) +185: bond ( 28.291, -13.551, 9.130) ( 28.313, -13.535, 9.151) ( 0.08, 0.11, 0.23) +185: angle (-187.741, 52.878, 312.514) (-187.730, 52.889, 312.523) ( 0.01, 0.02, 0.00) +185: torsion (-17.771, 15.168, -1.323) (-17.770, 15.170, -1.320) ( 0.01, 0.02, 0.21) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.702, 8.298, -5.719) ( -8.702, 8.298, -5.719) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (145.042, 279.559, -217.864) (145.366, 274.911, -220.980) ( 0.22, 1.66, 1.43) +185: bond (-10.523, -16.759, 19.236) (-10.498, -16.741, 19.252) ( 0.24, 0.11, 0.08) +185: angle (141.977, 95.083, -322.895) (141.986, 95.092, -322.885) ( 0.01, 0.01, 0.00) +185: torsion ( 12.311, 190.496, 93.133) ( 12.311, 190.498, 93.135) ( 0.00, 0.00, 0.00) +185: oop ( -1.275, 9.366, 7.168) ( -0.986, 4.689, 4.023) (22.68, 49.94, 43.87) +185: vdw ( 2.553, 1.373, -14.505) ( 2.553, 1.373, -14.505) ( 0.01, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (-11.121, 280.261, 332.746) (-11.095, 280.289, 332.776) ( 0.24, 0.01, 0.01) +185: bond ( 3.052, -16.442, -9.180) ( 3.067, -16.423, -9.158) ( 0.51, 0.11, 0.24) +185: angle (-10.957, 275.042, 333.586) (-10.947, 275.050, 333.593) ( 0.08, 0.00, 0.00) +185: torsion ( 2.849, 6.311, -2.954) ( 2.851, 6.313, -2.954) ( 0.06, 0.03, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -6.066, 15.350, 11.294) ( -6.066, 15.350, 11.295) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (-407.180, -1026.420, -543.624) (-403.176, -1014.002, -526.936) ( 0.98, 1.21, 3.07) +185: bond ( 44.303, -89.317, -58.711) ( 44.329, -89.299, -58.699) ( 0.06, 0.02, 0.02) +185: angle (-180.234, -528.382, 114.838) (-180.225, -528.371, 114.849) ( 0.01, 0.00, 0.01) +185: torsion (-216.277, -471.062, -553.300) (-216.275, -471.062, -553.302) ( 0.00, 0.00, 0.00) +185: oop ( -9.806, -26.602, -41.203) ( -5.841, -14.216, -24.535) (40.44, 46.56, 40.45) +185: vdw (-45.164, 88.944, -5.248) (-45.164, 88.946, -5.248) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 (561.543, 698.044, 129.649) (556.715, 692.073, 124.218) ( 0.86, 0.86, 4.19) +185: bond (-28.103, -57.233, 82.338) (-28.077, -57.213, 82.346) ( 0.09, 0.04, 0.01) +185: angle (281.089, 416.870, -172.124) (281.096, 416.881, -172.117) ( 0.00, 0.00, 0.00) +185: torsion (240.406, 261.628, 254.450) (240.408, 261.630, 254.450) ( 0.00, 0.00, 0.00) +185: oop ( 14.615, 15.383, 18.011) ( 9.750, 9.378, 12.564) (33.29, 39.04, 30.25) +185: vdw ( 53.537, 61.395, -53.026) ( 53.537, 61.396, -53.025) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (-662.354, -111.205, 141.994) (-657.360, -112.857, 138.909) ( 0.75, 1.49, 2.17) +185: bond (-168.069, -26.034, 8.805) (-168.042, -26.012, 8.811) ( 0.02, 0.09, 0.07) +185: angle (-336.147, -93.011, 9.328) (-336.136, -93.002, 9.334) ( 0.00, 0.01, 0.07) +185: torsion (-252.846, -13.122, 139.543) (-252.846, -13.121, 139.537) ( 0.00, 0.01, 0.00) +185: oop (-15.508, 5.435, 12.366) (-10.554, 3.749, 9.275) (31.95, 31.02, 25.00) +185: vdw (110.216, 15.528, -28.048) (110.219, 15.529, -28.048) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (250.136, -518.519, 549.490) (247.415, -515.289, 546.478) ( 1.09, 0.62, 0.55) +185: bond ( 1.458, 71.116, 68.487) ( 1.475, 71.143, 68.499) ( 1.21, 0.04, 0.02) +185: angle (154.409, -485.366, 569.972) (154.424, -485.348, 569.983) ( 0.01, 0.00, 0.00) +185: torsion ( 34.783, -7.281, -106.662) ( 34.783, -7.282, -106.665) ( 0.00, 0.01, 0.00) +185: oop ( 10.990, -10.864, 8.861) ( 8.236, -7.681, 5.829) (25.06, 29.30, 34.22) +185: vdw ( 48.496, -86.123, 8.832) ( 48.497, -86.121, 8.832) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (439.497, 441.908, -1179.811) (434.517, 434.975, -1176.814) ( 1.13, 1.57, 0.25) +185: bond ( 61.002, 37.800, -126.985) ( 61.019, 37.811, -126.957) ( 0.03, 0.03, 0.02) +185: angle (488.272, 508.141, -851.857) (488.299, 508.158, -851.826) ( 0.01, 0.00, 0.00) +185: torsion (-69.212, -104.841, -271.849) (-69.215, -104.847, -271.852) ( 0.00, 0.01, 0.00) +185: oop ( 11.805, 20.515, -8.930) ( 6.784, 13.558, -5.990) (42.54, 33.91, 32.92) +185: vdw (-52.371, -19.707, 79.811) (-52.370, -19.705, 79.812) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 (-310.545, -438.789, 1524.655) (-310.723, -442.223, 1511.710) ( 0.06, 0.78, 0.85) +185: bond ( 70.628, 28.998, 6.944) ( 70.646, 29.024, 6.955) ( 0.03, 0.09, 0.16) +185: angle (-393.833, -564.110, 1041.613) (-393.811, -564.068, 1041.665) ( 0.01, 0.01, 0.01) +185: torsion (107.997, 97.872, 391.223) (107.999, 97.871, 391.223) ( 0.00, 0.00, 0.00) +185: oop ( 1.581, 10.950, 33.987) ( 1.357, 7.451, 20.979) (14.16, 31.96, 38.27) +185: vdw (-96.918, -12.500, 50.888) (-96.915, -12.500, 50.888) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (425.491, 106.564, -171.779) (386.458, 106.281, -139.633) ( 9.17, 0.27, 18.71) +185: bond ( -9.197, 36.479, 4.844) ( -9.178, 36.501, 4.864) ( 0.21, 0.06, 0.39) +185: angle (256.003, 82.383, -340.147) (256.014, 82.397, -340.136) ( 0.00, 0.02, 0.00) +185: torsion (109.631, 15.471, 237.942) (109.634, 15.472, 237.944) ( 0.00, 0.01, 0.00) +185: oop ( 63.741, -19.452, -68.052) ( 24.674, -19.772, -35.939) (61.29, 1.65, 47.19) +185: vdw ( 5.314, -8.316, -6.366) ( 5.314, -8.316, -6.366) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (149.932, -39.572, -344.415) (149.960, -39.544, -344.384) ( 0.02, 0.07, 0.01) +185: bond ( -4.442, 1.405, 6.036) ( -4.425, 1.422, 6.058) ( 0.40, 1.19, 0.36) +185: angle (150.728, -38.064, -341.656) (150.736, -38.055, -341.647) ( 0.01, 0.02, 0.00) +185: torsion ( 2.661, 10.075, -1.921) ( 2.662, 10.077, -1.921) ( 0.05, 0.02, 0.03) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.986, -12.988, -6.874) ( 0.986, -12.988, -6.874) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 (-71.366, -3248.159, 6275.535) ( 18.746, -3255.267, 6213.962) (126.27, 0.22, 0.98) +185: bond (-24.751, -1.393, -11.881) (-24.732, -1.375, -11.844) ( 0.08, 1.31, 0.31) +185: angle ( 96.308, -3293.527, 6182.157) ( 96.347, -3293.377, 6182.697) ( 0.04, 0.00, 0.01) +185: torsion ( 35.429, -20.000, -40.923) ( 35.428, -19.999, -40.925) ( 0.00, 0.00, 0.01) +185: oop (-188.460, 78.650, 129.944) (-98.405, 71.374, 67.796) (47.78, 9.25, 47.83) +185: vdw ( 10.107, -11.890, 16.238) ( 10.108, -11.890, 16.238) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (-2429.877, -941.912, -3598.395) (-2440.493, -931.780, -3592.480) ( 0.44, 1.08, 0.16) +185: bond ( 5.843, 7.534, -6.324) ( 5.851, 7.567, -6.314) ( 0.13, 0.44, 0.16) +185: angle (-2494.865, -915.953, -3613.099) (-2494.774, -915.935, -3612.911) ( 0.00, 0.00, 0.01) +185: torsion ( 12.549, 10.708, 27.711) ( 12.517, 10.708, 27.682) ( 0.25, 0.00, 0.10) +185: oop ( 38.865, -36.829, -21.148) ( 28.182, -26.749, -15.402) (27.49, 27.37, 27.17) +185: vdw ( 7.730, -7.371, 14.464) ( 7.730, -7.371, 14.465) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 (2275.150, 4110.172, -2528.710) (2235.661, 4108.150, -2502.586) ( 1.74, 0.05, 1.03) +185: bond ( -0.918, -0.369, -1.437) ( -0.909, -0.368, -1.414) ( 0.86, 0.06, 1.58) +185: angle (2212.532, 4119.830, -2494.022) (2212.617, 4120.053, -2493.951) ( 0.00, 0.01, 0.00) +185: torsion (-23.370, 9.163, 12.638) (-23.369, 9.163, 12.639) ( 0.00, 0.00, 0.00) +185: oop ( 82.164, -23.441, -46.720) ( 42.580, -25.687, -20.690) (48.18, 9.58, 55.71) +185: vdw ( 4.741, 4.990, 0.830) ( 4.742, 4.990, 0.830) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 ( 29.563, 159.802, -18.007) ( 29.576, 159.805, -18.005) ( 0.05, 0.00, 0.01) +185: bond ( 9.037, -1.524, -0.203) ( 9.050, -1.524, -0.203) ( 0.15, 0.03, 0.00) +185: angle ( 28.049, 169.417, -21.211) ( 28.049, 169.420, -21.210) ( 0.00, 0.00, 0.01) +185: torsion ( 0.210, 0.398, 6.373) ( 0.210, 0.398, 6.374) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -7.733, -8.489, -2.966) ( -7.733, -8.489, -2.966) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (110.511, 89.033, -82.861) (110.514, 89.041, -82.852) ( 0.00, 0.01, 0.01) +185: bond ( 0.003, 1.672, 1.773) ( 0.003, 1.679, 1.780) ( 0.00, 0.39, 0.41) +185: angle (113.837, 88.441, -83.579) (113.839, 88.441, -83.577) ( 0.00, 0.00, 0.00) +185: torsion ( -2.557, 1.919, -1.806) ( -2.557, 1.919, -1.805) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.771, -2.999, 0.751) ( -0.771, -2.998, 0.751) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (164.360, 93.375, 89.660) (164.363, 93.382, 89.669) ( 0.00, 0.01, 0.01) +185: bond ( 0.190, 3.711, -4.053) ( 0.190, 3.718, -4.045) ( 0.00, 0.17, 0.19) +185: angle (165.611, 99.178, 98.925) (165.613, 99.178, 98.927) ( 0.00, 0.00, 0.00) +185: torsion ( 3.499, -3.086, -2.672) ( 3.499, -3.086, -2.672) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.940, -6.429, -2.540) ( -4.939, -6.429, -2.540) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 ( 23.106, 96.329, 38.306) ( 23.112, 96.336, 38.316) ( 0.02, 0.01, 0.03) +185: bond ( 3.354, -4.340, 8.483) ( 3.355, -4.337, 8.493) ( 0.05, 0.06, 0.12) +185: angle ( 24.599, 88.887, 35.672) ( 24.602, 88.890, 35.672) ( 0.01, 0.00, 0.00) +185: torsion ( 9.356, -0.208, -3.802) ( 9.357, -0.207, -3.802) ( 0.01, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-14.202, 11.990, -2.047) (-14.202, 11.990, -2.047) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 (106.847, 7.352, -6.537) (106.852, 7.358, -6.526) ( 0.00, 0.08, 0.17) +185: bond ( 0.265, 10.534, 16.212) ( 0.265, 10.538, 16.222) ( 0.00, 0.04, 0.06) +185: angle (116.143, 9.693, -8.196) (116.147, 9.694, -8.196) ( 0.00, 0.01, 0.01) +185: torsion (-14.500, -13.124, 8.762) (-14.500, -13.123, 8.762) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 4.940, 0.249, -23.314) ( 4.940, 0.249, -23.314) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (-53.936, 9.882, -76.119) (-53.930, 9.894, -76.116) ( 0.01, 0.13, 0.00) +185: bond ( -3.527, -8.677, 1.493) ( -3.525, -8.666, 1.493) ( 0.06, 0.13, 0.03) +185: angle (-62.327, 13.662, -67.852) (-62.324, 13.663, -67.850) ( 0.00, 0.00, 0.00) +185: torsion ( 9.678, -4.462, -3.046) ( 9.678, -4.462, -3.046) ( 0.00, 0.00, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 2.240, 9.359, -6.714) ( 2.241, 9.359, -6.713) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (-78.890, -72.710, -158.807) (-78.878, -72.707, -158.804) ( 0.02, 0.00, 0.00) +185: bond ( 3.533, -1.023, -1.278) ( 3.545, -1.022, -1.276) ( 0.32, 0.09, 0.12) +185: angle (-82.209, -82.772, -162.066) (-82.208, -82.771, -162.064) ( 0.00, 0.00, 0.00) +185: torsion ( 0.249, 2.761, -1.520) ( 0.249, 2.761, -1.519) ( 0.00, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.463, 8.324, 6.056) ( -0.463, 8.325, 6.056) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 ( 54.476, -88.167, -69.420) ( 54.480, -88.162, -69.409) ( 0.01, 0.01, 0.02) +185: bond ( -3.009, 4.808, -9.022) ( -3.008, 4.811, -9.012) ( 0.04, 0.06, 0.11) +185: angle ( 60.074, -98.874, -72.827) ( 60.076, -98.872, -72.827) ( 0.00, 0.00, 0.00) +185: torsion ( -1.594, -0.810, 0.099) ( -1.594, -0.810, 0.099) ( 0.03, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.995, 6.710, 12.331) ( -0.995, 6.710, 12.331) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( 78.432, -9.054, -127.914) ( 78.437, -9.043, -127.911) ( 0.01, 0.13, 0.00) +185: bond ( 0.761, 1.681, 0.278) ( 0.763, 1.693, 0.278) ( 0.17, 0.67, 0.01) +185: angle ( 80.775, -14.566, -132.840) ( 80.777, -14.566, -132.837) ( 0.00, 0.00, 0.00) +185: torsion ( 0.481, -0.260, 0.258) ( 0.482, -0.259, 0.258) ( 0.02, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.585, 4.090, 4.389) ( -3.585, 4.090, 4.389) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 (-51.535, 44.398, 45.791) (-51.131, 44.805, 46.918) ( 0.78, 0.92, 2.46) +185: bond ( -5.493, -9.604, 5.333) ( -5.490, -9.595, 5.336) ( 0.06, 0.10, 0.05) +185: angle (-27.870, 8.136, -14.040) (-27.867, 8.137, -14.040) ( 0.01, 0.01, 0.00) +185: torsion (-20.060, 46.688, 63.308) (-20.060, 46.688, 63.309) ( 0.00, 0.00, 0.00) +185: oop ( -2.278, -2.485, -6.811) ( -1.880, -2.088, -5.689) (17.47, 15.96, 16.48) +185: vdw ( 4.166, 1.663, -1.999) ( 4.167, 1.663, -1.999) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (139.004, -88.908, -249.742) (137.065, -87.642, -246.362) ( 1.39, 1.42, 1.35) +185: bond ( -4.791, -1.212, -2.309) ( -4.779, -1.211, -2.306) ( 0.24, 0.06, 0.12) +185: angle ( -5.602, -26.885, 25.728) ( -5.602, -26.882, 25.729) ( 0.00, 0.01, 0.00) +185: torsion (141.462, -55.192, -264.132) (141.462, -55.192, -264.135) ( 0.00, 0.00, 0.00) +185: oop ( 5.926, -3.391, -10.499) ( 3.975, -2.129, -7.119) (32.92, 37.22, 32.19) +185: vdw ( 2.008, -2.228, 1.470) ( 2.008, -2.228, 1.470) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (-100.572, -46.189, 20.393) (-97.540, -41.908, 19.841) ( 3.01, 9.27, 2.70) +185: bond ( -2.799, 0.425, -11.770) ( -2.798, 0.426, -11.755) ( 0.03, 0.00, 0.12) +185: angle (-15.348, 37.830, 5.022) (-15.346, 37.831, 5.022) ( 0.01, 0.00, 0.00) +185: torsion (-75.920, -74.809, 15.364) (-75.922, -74.812, 15.364) ( 0.00, 0.00, 0.00) +185: oop ( -7.652, -11.933, 1.389) ( -4.622, -7.649, 0.823) (39.60, 35.90, 40.75) +185: vdw ( 1.147, 2.297, 10.387) ( 1.147, 2.297, 10.387) ( 0.02, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (-336.241, 574.483, -339.541) (-334.757, 575.588, -337.085) ( 0.44, 0.19, 0.72) +185: bond ( 3.945, 0.719, -2.690) ( 3.955, 0.720, -2.685) ( 0.25, 0.03, 0.17) +185: angle (-310.864, 492.121, -326.047) (-310.851, 492.147, -326.037) ( 0.00, 0.01, 0.00) +185: torsion (-22.615, 92.362, -8.563) (-22.615, 92.362, -8.562) ( 0.00, 0.00, 0.01) +185: oop ( -4.712, -5.306, -8.363) ( -3.252, -4.227, -5.923) (30.98, 20.34, 29.17) +185: vdw ( -1.995, -5.414, 6.122) ( -1.995, -5.413, 6.122) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 (-15.151, 2.263, 81.298) (-15.139, 2.270, 81.302) ( 0.08, 0.34, 0.00) +185: bond ( 19.096, 11.184, 2.759) ( 19.107, 11.188, 2.759) ( 0.05, 0.03, 0.01) +185: angle (-18.411, 8.591, 92.628) (-18.410, 8.594, 92.630) ( 0.01, 0.03, 0.00) +185: torsion ( -8.884, 12.396, 11.251) ( -8.884, 12.397, 11.251) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -6.952, -29.909, -25.340) ( -6.952, -29.908, -25.339) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (-41.569, -30.088, 123.256) (-41.566, -30.074, 123.259) ( 0.01, 0.05, 0.00) +185: bond ( -0.641, 4.990, 0.937) ( -0.641, 5.004, 0.937) ( 0.02, 0.26, 0.05) +185: angle (-51.949, -30.836, 129.092) (-51.947, -30.835, 129.094) ( 0.00, 0.00, 0.00) +185: torsion ( 7.939, 0.218, 4.263) ( 7.940, 0.218, 4.263) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.082, -4.461, -11.036) ( 3.082, -4.461, -11.036) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-92.387, 60.898, 62.401) (-92.381, 60.901, 62.412) ( 0.01, 0.01, 0.02) +185: bond ( 2.122, -1.132, 4.187) ( 2.125, -1.131, 4.197) ( 0.13, 0.07, 0.25) +185: angle (-96.594, 67.358, 67.047) (-96.591, 67.360, 67.047) ( 0.00, 0.00, 0.00) +185: torsion ( -1.211, -2.108, 0.045) ( -1.211, -2.108, 0.045) ( 0.01, 0.02, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.296, -3.220, -8.878) ( 3.296, -3.220, -8.878) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 ( 1.956, 69.960, 117.238) ( 1.968, 69.963, 117.241) ( 0.62, 0.01, 0.00) +185: bond ( -3.614, -1.283, 0.787) ( -3.602, -1.282, 0.788) ( 0.33, 0.12, 0.05) +185: angle ( 2.595, 69.724, 125.283) ( 2.595, 69.726, 125.285) ( 0.01, 0.00, 0.00) +185: torsion ( -1.096, 2.248, -1.352) ( -1.096, 2.249, -1.352) ( 0.01, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 4.071, -0.730, -7.481) ( 4.071, -0.730, -7.481) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 ( 55.911, -53.509, -77.574) ( 55.901, -53.490, -77.584) ( 0.02, 0.04, 0.01) +185: bond ( 2.467, 6.482, -2.894) ( 2.470, 6.500, -2.890) ( 0.11, 0.29, 0.13) +185: angle ( 68.061, -54.217, -63.765) ( 68.059, -54.217, -63.767) ( 0.00, 0.00, 0.00) +185: torsion (-10.559, -0.725, -10.654) (-10.569, -0.725, -10.664) ( 0.10, 0.00, 0.10) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -4.059, -5.049, -0.262) ( -4.059, -5.049, -0.262) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 30 # gradients +185: ok 31 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 ( 76.598, -137.678, -29.141) ( 76.810, -137.346, -29.823) ( 0.28, 0.24, 2.34) +185: bond ( 90.698, 4.504, 26.887) ( 90.717, 4.522, 26.905) ( 0.02, 0.40, 0.07) +185: angle ( 1.623, -114.544, -45.076) ( 1.632, -114.533, -45.068) ( 0.56, 0.01, 0.02) +185: torsion ( -0.161, 1.696, 0.297) ( -0.162, 1.695, 0.296) ( 0.00, 0.09, 0.02) +185: oop ( -1.255, -2.021, 4.821) ( -1.071, -1.717, 4.113) (14.66, 15.01, 14.68) +185: vdw (-14.307, -27.313, -16.070) (-14.307, -27.312, -16.070) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-152.928, 235.846, 12.867) (-153.710, 234.463, 16.343) ( 0.51, 0.59, 27.02) +185: bond ( 18.688, 120.062, 50.687) ( 18.719, 120.102, 50.695) ( 0.16, 0.03, 0.02) +185: angle (-160.218, 103.423, 16.382) (-160.193, 103.435, 16.386) ( 0.02, 0.01, 0.03) +185: torsion ( 5.513, 10.248, -27.387) ( 5.513, 10.248, -27.383) ( 0.00, 0.00, 0.01) +185: oop ( 4.728, 8.056, -19.476) ( 3.891, 6.620, -16.015) (17.71, 17.82, 17.77) +185: vdw (-21.640, -5.943, -7.340) (-21.639, -5.943, -7.340) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-20.273, -42.385, 1.840) (-20.269, -42.372, 1.841) ( 0.02, 0.03, 0.07) +185: bond (-14.015, -41.334, 3.370) (-14.014, -41.322, 3.369) ( 0.01, 0.03, 0.00) +185: angle ( 3.142, -1.541, -5.821) ( 3.144, -1.541, -5.819) ( 0.08, 0.02, 0.04) +185: torsion ( -1.299, 0.808, 4.512) ( -1.299, 0.808, 4.511) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.100, -0.318, -0.220) ( -8.100, -0.318, -0.220) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (-39.832, 20.635, 23.062) (-39.825, 20.640, 23.068) ( 0.02, 0.03, 0.03) +185: bond (-24.926, 24.974, 25.987) (-24.922, 24.978, 25.992) ( 0.02, 0.02, 0.02) +185: angle ( 15.098, 9.421, 5.421) ( 15.099, 9.423, 5.422) ( 0.01, 0.02, 0.03) +185: torsion ( 0.391, 2.228, -1.766) ( 0.391, 2.227, -1.766) ( 0.00, 0.02, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-30.394, -15.988, -6.580) (-30.393, -15.988, -6.581) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 ( -7.315, 8.380, -46.059) ( -7.312, 8.382, -46.046) ( 0.04, 0.03, 0.03) +185: bond ( -4.168, 14.030, -42.962) ( -4.168, 14.031, -42.950) ( 0.00, 0.01, 0.03) +185: angle ( -2.135, -0.984, -0.114) ( -2.132, -0.982, -0.114) ( 0.13, 0.17, 0.00) +185: torsion ( 0.677, -4.782, -1.628) ( 0.677, -4.782, -1.628) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.689, 0.115, -1.355) ( -1.689, 0.115, -1.355) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 4.958, 25.627, 23.772) ( 5.299, 26.233, 22.406) ( 6.88, 2.36, 5.74) +185: bond (-21.244, 25.105, 5.717) (-21.230, 25.124, 5.718) ( 0.06, 0.08, 0.02) +185: angle ( 48.589, 35.818, 23.035) ( 48.594, 35.820, 23.036) ( 0.01, 0.01, 0.01) +185: torsion ( 0.668, 0.795, -1.016) ( 0.668, 0.796, -1.015) ( 0.00, 0.01, 0.08) +185: oop ( -1.540, -2.789, 6.534) ( -1.219, -2.206, 5.165) (20.84, 20.91, 20.95) +185: vdw (-21.515, -33.302, -10.497) (-21.514, -33.301, -10.497) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (334.388, -338.993, 147.058) (335.030, -337.932, 144.745) ( 0.19, 0.31, 1.57) +185: bond (245.959, -148.392, 15.324) (245.992, -148.360, 15.334) ( 0.01, 0.02, 0.06) +185: angle (112.192, -138.270, -14.395) (112.209, -138.258, -14.391) ( 0.02, 0.01, 0.03) +185: torsion (-32.536, -52.538, 128.814) (-32.536, -52.537, 128.821) ( 0.00, 0.00, 0.01) +185: oop ( -3.401, -6.088, 13.818) ( -2.811, -5.072, 11.483) (17.33, 16.68, 16.89) +185: vdw ( 12.174, 6.296, 3.499) ( 12.175, 6.296, 3.499) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 ( -8.811, 126.417, -29.683) ( -8.901, 126.178, -29.189) ( 1.03, 0.19, 1.66) +185: bond (-53.853, 48.848, 13.498) (-53.841, 48.858, 13.499) ( 0.02, 0.02, 0.00) +185: angle ( 9.070, 9.509, 1.761) ( 9.073, 9.511, 1.763) ( 0.03, 0.02, 0.07) +185: torsion ( 11.812, 29.617, -60.086) ( 11.812, 29.617, -60.084) ( 0.00, 0.00, 0.00) +185: oop ( 0.707, 1.694, -3.314) ( 0.601, 1.442, -2.824) ( 7.48, 14.87, 14.78) +185: vdw ( 23.453, 36.748, 18.458) ( 23.454, 36.749, 18.458) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-1129.448, 408.109, 803.258) (-1125.406, 411.794, 805.177) ( 0.36, 0.90, 0.24) +185: bond (-103.997, -219.107, -21.476) (-103.967, -219.084, -21.459) ( 0.03, 0.01, 0.08) +185: angle (-985.550, 675.773, 895.974) (-985.487, 675.798, 896.010) ( 0.01, 0.00, 0.00) +185: torsion (-26.441, -47.964, -67.461) (-26.439, -47.965, -67.460) ( 0.01, 0.00, 0.00) +185: oop (-14.976, -16.611, -10.251) (-11.030, -12.972, -8.386) (26.35, 21.91, 18.19) +185: vdw ( 1.516, 16.018, 6.470) ( 1.516, 16.018, 6.470) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 ( 8.029, -76.726, 190.394) ( 9.000, -73.463, 192.664) (12.09, 4.25, 1.19) +185: bond ( 15.804, -6.508, 213.853) ( 15.823, -6.489, 213.880) ( 0.12, 0.29, 0.01) +185: angle ( 9.137, -63.701, 54.991) ( 9.152, -63.687, 55.003) ( 0.17, 0.02, 0.02) +185: torsion (-28.028, -14.619, -75.931) (-28.027, -14.619, -75.931) ( 0.00, 0.00, 0.00) +185: oop ( -2.980, -7.720, -5.117) ( -2.045, -4.489, -2.888) (31.36, 41.85, 43.56) +185: vdw ( 14.096, 15.821, 2.599) ( 14.097, 15.821, 2.599) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (544.685, -647.845, 1144.815) (544.894, -657.097, 1142.418) ( 0.04, 1.43, 0.21) +185: bond (-40.591, 144.077, -20.199) (-40.554, 144.089, -20.173) ( 0.09, 0.01, 0.13) +185: angle (535.295, -1038.003, 1214.776) (535.321, -1037.947, 1214.846) ( 0.00, 0.01, 0.01) +185: torsion ( 63.501, 230.066, -53.972) ( 63.502, 230.066, -53.971) ( 0.00, 0.00, 0.00) +185: oop ( -7.658, 9.010, 0.631) ( -7.513, -0.311, -1.864) ( 1.89, 103.45, 157.50) +185: vdw ( -5.862, 7.006, 3.579) ( -5.862, 7.006, 3.579) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-25.017, -39.696, -27.520) (-25.013, -39.690, -27.509) ( 0.02, 0.01, 0.04) +185: bond ( -6.707, -23.865, -40.222) ( -6.707, -23.862, -40.212) ( 0.00, 0.01, 0.02) +185: angle (-28.615, -11.370, 11.517) (-28.612, -11.367, 11.518) ( 0.01, 0.02, 0.01) +185: torsion ( -9.304, -13.104, 9.328) ( -9.303, -13.104, 9.328) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 19.609, 8.643, -8.142) ( 19.610, 8.643, -8.142) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 ( 14.290, -30.906, 7.031) ( 14.305, -30.891, 7.038) ( 0.10, 0.05, 0.10) +185: bond ( 22.217, -114.854, 49.575) ( 22.229, -114.844, 49.577) ( 0.05, 0.01, 0.01) +185: angle (-20.686, 71.228, -58.832) (-20.684, 71.233, -58.828) ( 0.01, 0.01, 0.01) +185: torsion ( 13.827, 0.411, 30.482) ( 13.827, 0.411, 30.482) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.068, 12.309, -14.194) ( -1.067, 12.309, -14.194) ( 0.06, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (450.743, 515.255, -2323.120) (436.192, 499.530, -2328.636) ( 3.23, 3.05, 0.24) +185: bond ( 50.241, 79.598, -257.048) ( 50.261, 79.608, -256.999) ( 0.04, 0.01, 0.02) +185: angle (369.051, 422.919, -2133.459) (369.088, 422.948, -2133.288) ( 0.01, 0.01, 0.01) +185: torsion ( 28.006, -43.443, 37.340) ( 28.009, -43.441, 37.342) ( 0.01, 0.00, 0.00) +185: oop ( 50.745, 61.195, 23.986) ( 36.133, 45.430, 18.249) (28.80, 25.76, 23.92) +185: vdw (-47.301, -5.015, 6.060) (-47.300, -5.015, 6.061) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( 51.105, 27.669, 35.997) ( 51.110, 27.681, 36.000) ( 0.01, 0.05, 0.01) +185: bond ( 1.170, 30.496, 9.172) ( 1.170, 30.509, 9.173) ( 0.01, 0.04, 0.01) +185: angle ( 49.658, -2.031, 0.416) ( 49.663, -2.031, 0.418) ( 0.01, 0.01, 0.09) +185: torsion ( 2.337, -6.343, 20.800) ( 2.338, -6.343, 20.800) ( 0.02, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -2.061, 5.547, 5.609) ( -2.060, 5.547, 5.609) ( 0.02, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 ( 17.575, 15.812, 76.004) ( 27.725, 27.937, 79.728) (57.75, 76.69, 4.90) +185: bond (-11.511, -7.156, 55.081) (-11.510, -7.156, 55.112) ( 0.01, 0.00, 0.06) +185: angle ( 72.532, 34.099, 19.577) ( 72.536, 34.101, 19.577) ( 0.01, 0.01, 0.00) +185: torsion ( -1.053, 22.384, 2.687) ( -1.052, 22.384, 2.687) ( 0.08, 0.00, 0.00) +185: oop (-25.920, -32.157, -9.588) (-15.777, -20.034, -5.896) (39.13, 37.70, 38.51) +185: vdw (-16.473, -1.358, 8.248) (-16.473, -1.358, 8.248) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-124.436, 149.496, -73.657) (-124.401, 149.529, -73.624) ( 0.03, 0.02, 0.05) +185: bond (-54.298, 27.135, -21.123) (-54.277, 27.153, -21.103) ( 0.04, 0.07, 0.09) +185: angle (-55.131, 89.961, -34.878) (-55.117, 89.975, -34.865) ( 0.03, 0.02, 0.04) +185: torsion (-16.136, 28.776, -14.773) (-16.135, 28.777, -14.772) ( 0.01, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.128, 3.624, -2.884) ( 1.128, 3.624, -2.884) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (-116.990, -319.865, -110.155) (-116.611, -313.758, -110.031) ( 0.32, 1.91, 0.11) +185: bond (-13.024, -77.021, -88.008) (-12.998, -77.001, -87.986) ( 0.20, 0.03, 0.02) +185: angle (-117.161, -96.461, -91.911) (-117.145, -96.444, -91.894) ( 0.01, 0.02, 0.02) +185: torsion ( 15.485, -125.268, 65.785) ( 15.484, -125.267, 65.785) ( 0.00, 0.00, 0.00) +185: oop ( -3.885, -13.509, 2.412) ( -3.548, -7.439, 2.497) ( 8.67, 44.93, 3.51) +185: vdw ( 1.595, -7.606, 1.567) ( 1.595, -7.606, 1.567) ( 0.04, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 ( 3.054, -23.873, 4.399) ( 3.084, -23.844, 4.428) ( 0.96, 0.12, 0.68) +185: bond (-38.663, 58.600, 73.249) (-38.645, 58.618, 73.268) ( 0.05, 0.03, 0.03) +185: angle ( 39.290, -91.035, -16.476) ( 39.300, -91.026, -16.467) ( 0.02, 0.01, 0.06) +185: torsion (-13.830, 1.214, -8.197) (-13.828, 1.216, -8.196) ( 0.01, 0.09, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 16.257, 7.348, -44.177) ( 16.257, 7.348, -44.176) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 ( 24.770, -40.809, 19.275) ( 24.799, -40.780, 19.305) ( 0.12, 0.07, 0.15) +185: bond (-65.790, -42.791, -42.397) (-65.771, -42.772, -42.379) ( 0.03, 0.04, 0.04) +185: angle ( 59.888, 6.868, 55.833) ( 59.898, 6.877, 55.842) ( 0.02, 0.13, 0.02) +185: torsion ( 14.868, -26.408, 5.091) ( 14.869, -26.407, 5.093) ( 0.00, 0.00, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 15.803, 21.522, 0.748) ( 15.803, 21.523, 0.748) ( 0.00, 0.00, 0.02) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (175.072, 307.178, 222.264) (171.760, 306.584, 225.028) ( 1.89, 0.19, 1.24) +185: bond (-18.691, 91.685, -4.967) (-18.677, 91.723, -4.945) ( 0.08, 0.04, 0.46) +185: angle (177.843, 227.696, 192.642) (177.853, 227.714, 192.653) ( 0.01, 0.01, 0.01) +185: torsion ( 15.791, 8.817, 10.030) ( 15.789, 8.817, 10.029) ( 0.01, 0.00, 0.01) +185: oop ( 18.033, 3.483, -15.083) ( 14.697, 2.832, -12.352) (18.50, 18.67, 18.10) +185: vdw (-17.903, -24.503, 39.642) (-17.902, -24.502, 39.643) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 ( 1.947, 34.327, 35.635) ( 1.953, 34.333, 35.647) ( 0.28, 0.02, 0.03) +185: bond ( -1.983, 13.556, 23.274) ( -1.983, 13.560, 23.284) ( 0.00, 0.03, 0.04) +185: angle ( 23.714, 18.764, -8.910) ( 23.718, 18.767, -8.909) ( 0.02, 0.01, 0.01) +185: torsion (-41.237, -3.500, -1.473) (-41.237, -3.500, -1.473) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 21.453, 5.506, 22.745) ( 21.455, 5.507, 22.745) ( 0.01, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 (-95.827, -365.974, -154.353) (-95.148, -365.799, -154.908) ( 0.71, 0.05, 0.36) +185: bond ( -0.397, -74.774, -11.245) ( -0.385, -74.751, -11.230) ( 0.50, 0.03, 0.13) +185: angle (-97.730, -272.875, -154.775) (-97.726, -272.862, -154.770) ( 0.00, 0.00, 0.00) +185: torsion ( -1.280, -0.075, 1.110) ( -1.279, -0.075, 1.111) ( 0.04, 0.00, 0.03) +185: oop ( -5.427, -1.063, 4.722) ( -4.765, -0.925, 4.146) (12.21, 12.95, 12.20) +185: vdw ( 9.007, -17.186, 5.835) ( 9.007, -17.185, 5.835) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 ( 19.888, -34.478, 16.641) ( 19.895, -34.471, 16.646) ( 0.04, 0.02, 0.03) +185: bond ( 24.111, -23.901, 16.691) ( 24.116, -23.896, 16.693) ( 0.02, 0.02, 0.02) +185: angle (-12.220, -17.328, -7.151) (-12.218, -17.326, -7.150) ( 0.01, 0.01, 0.02) +185: torsion ( -0.732, 0.033, 1.104) ( -0.732, 0.033, 1.104) ( 0.01, 0.00, 0.04) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 8.729, 6.718, 5.998) ( 8.729, 6.718, 5.998) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 10.450, 21.570, -36.828) ( 10.456, 21.576, -36.821) ( 0.06, 0.03, 0.02) +185: bond ( 19.250, 20.288, -23.061) ( 19.254, 20.292, -23.056) ( 0.02, 0.02, 0.02) +185: angle (-17.588, -6.430, -20.346) (-17.587, -6.429, -20.345) ( 0.01, 0.02, 0.01) +185: torsion ( 0.083, -0.103, -0.020) ( 0.084, -0.103, -0.020) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 8.706, 7.816, 6.600) ( 8.706, 7.816, 6.600) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (-28.753, 26.112, 20.990) (-28.749, 26.119, 20.998) ( 0.02, 0.03, 0.04) +185: bond (-13.126, 21.965, 25.899) (-13.124, 21.970, 25.906) ( 0.01, 0.02, 0.03) +185: angle (-26.990, -6.648, -8.036) (-26.987, -6.647, -8.035) ( 0.01, 0.02, 0.01) +185: torsion ( -0.164, 1.531, -1.382) ( -0.164, 1.531, -1.382) ( 0.00, 0.02, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 11.526, 9.265, 4.509) ( 11.526, 9.265, 4.509) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 ( 20.537, -29.022, 23.780) ( 20.545, -29.015, 23.784) ( 0.04, 0.03, 0.02) +185: bond ( 24.834, -23.991, 13.351) ( 24.840, -23.986, 13.352) ( 0.02, 0.02, 0.01) +185: angle ( -6.292, 6.628, 23.610) ( -6.291, 6.629, 23.612) ( 0.02, 0.02, 0.01) +185: torsion ( -6.259, -5.825, 1.181) ( -6.259, -5.824, 1.181) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 8.254, -5.834, -14.362) ( 8.254, -5.834, -14.362) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 (-43.374, -6.951, -15.471) (-43.366, -6.946, -15.466) ( 0.02, 0.08, 0.03) +185: bond (-26.465, -20.050, -18.073) (-26.458, -20.046, -18.070) ( 0.03, 0.02, 0.02) +185: angle (-22.465, 13.906, 17.462) (-22.463, 13.907, 17.463) ( 0.01, 0.01, 0.01) +185: torsion ( -1.086, 6.316, -5.417) ( -1.086, 6.316, -5.417) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 6.642, -7.123, -9.443) ( 6.642, -7.123, -9.443) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( 15.948, 34.448, -19.332) ( 15.953, 34.454, -19.324) ( 0.03, 0.02, 0.04) +185: bond ( 16.798, 19.680, -23.891) ( 16.801, 19.684, -23.884) ( 0.02, 0.02, 0.03) +185: angle (-10.822, 23.211, 11.518) (-10.821, 23.214, 11.520) ( 0.01, 0.01, 0.01) +185: torsion ( 5.216, -0.584, 3.188) ( 5.217, -0.584, 3.188) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 4.757, -7.860, -10.148) ( 4.757, -7.860, -10.147) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (163.604, 126.954, 197.382) (163.610, 126.977, 197.389) ( 0.00, 0.02, 0.00) +185: bond (-17.713, 74.435, -9.634) (-17.711, 74.458, -9.633) ( 0.01, 0.03, 0.01) +185: angle (116.974, 46.100, 141.246) (116.977, 46.100, 141.250) ( 0.00, 0.00, 0.00) +185: torsion ( 6.965, 0.874, -6.054) ( 6.965, 0.874, -6.054) ( 0.01, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 57.378, 5.546, 71.824) ( 57.379, 5.546, 71.826) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-145.350, 50.635, -141.965) (-143.708, 50.990, -143.276) ( 1.13, 0.70, 0.92) +185: bond ( 1.016, 4.265, 2.313) ( 1.017, 4.290, 2.320) ( 0.14, 0.59, 0.32) +185: angle (-79.797, 65.627, -86.381) (-79.793, 65.629, -86.377) ( 0.00, 0.00, 0.00) +185: torsion ( -5.607, -1.263, 4.795) ( -5.607, -1.263, 4.794) ( 0.01, 0.00, 0.01) +185: oop ( -7.179, -1.487, 5.896) ( -5.542, -1.159, 4.573) (22.81, 22.04, 22.44) +185: vdw (-53.784, -16.507, -68.588) (-53.783, -16.507, -68.586) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 32 # gradients +185: ok 33 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 ( 58.134, -10.875, -0.081) ( 58.181, -10.849, -0.045) ( 0.08, 0.25, 0.29) +185: bond ( 73.768, -13.768, 0.023) ( 73.796, -13.759, 0.044) ( 0.04, 0.07, 0.05) +185: angle ( 49.990, -9.420, -0.117) ( 50.007, -9.416, -0.108) ( 0.03, 0.05, 0.11) +185: torsion ( 0.011, 0.023, -0.030) ( 0.011, 0.036, -0.024) ( 0.00, 0.03, 0.02) +185: oop ( 0.000, 0.002, -0.002) ( 0.000, 0.002, -0.001) ( 0.00, 0.00, 0.00) +185: vdw (-65.635, 12.288, 0.045) (-65.634, 12.288, 0.045) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 ( 17.936, -8.798, 14.818) ( 17.982, -8.750, 14.845) ( 0.26, 0.55, 0.18) +185: bond ( 92.410, -51.103, -50.286) ( 92.439, -51.094, -50.266) ( 0.03, 0.02, 0.04) +185: angle (-30.881, 18.740, 19.424) (-30.868, 18.746, 19.435) ( 0.04, 0.03, 0.06) +185: torsion ( -1.948, -10.270, 6.861) ( -1.947, -10.256, 6.867) ( 0.03, 0.13, 0.09) +185: oop ( -0.022, -0.118, 0.078) ( -0.019, -0.099, 0.066) ( 0.01, 0.23, 0.10) +185: vdw (-41.623, 33.953, 38.741) (-41.622, 33.954, 38.742) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 ( 15.352, -1.265, -23.223) ( 15.386, -1.280, -23.156) ( 0.22, 1.16, 0.29) +185: bond ( 13.918, -47.527, -68.607) ( 13.946, -47.517, -68.587) ( 0.20, 0.02, 0.03) +185: angle (-38.335, 4.459, -1.411) (-38.321, 4.465, -1.400) ( 0.04, 0.13, 0.81) +185: torsion ( 2.965, 11.890, -8.461) ( 2.966, 11.904, -8.455) ( 0.02, 0.11, 0.07) +185: oop ( 0.050, 0.265, -0.177) ( 0.041, 0.221, -0.147) ( 0.04, 1.17, 0.53) +185: vdw ( 36.754, 29.647, 55.432) ( 36.754, 29.648, 55.433) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 (-40.712, 7.792, 0.007) (-40.667, 7.823, 0.043) ( 0.11, 0.40, 0.03) +185: bond (-109.736, 20.629, 0.231) (-109.709, 20.639, 0.252) ( 0.02, 0.05, 0.48) +185: angle ( 17.485, -3.318, -0.068) ( 17.501, -3.312, -0.059) ( 0.09, 0.20, 0.06) +185: torsion ( -0.039, 0.145, -0.122) ( -0.038, 0.157, -0.115) ( 0.00, 0.17, 0.08) +185: oop ( -0.002, -0.010, 0.005) ( -0.001, -0.008, 0.005) ( 0.00, 0.00, 0.00) +185: vdw ( 51.579, -9.654, -0.040) ( 51.581, -9.653, -0.039) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 ( 14.400, -3.793, 22.280) ( 14.450, -3.723, 22.291) ( 0.34, 1.86, 0.05) +185: bond ( 29.904, 39.139, 68.212) ( 29.932, 39.148, 68.232) ( 0.09, 0.02, 0.03) +185: angle (-37.521, 9.674, 1.433) (-37.508, 9.680, 1.444) ( 0.03, 0.07, 0.80) +185: torsion ( -1.400, -11.441, 7.947) ( -1.399, -11.427, 7.953) ( 0.03, 0.12, 0.08) +185: oop ( -0.045, -0.241, 0.160) ( -0.037, -0.200, 0.133) ( 0.03, 0.98, 0.42) +185: vdw ( 23.462, -40.924, -55.472) ( 23.462, -40.924, -55.471) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 20.073, 0.769, -14.669) ( 20.113, 0.780, -14.618) ( 0.20, 0.86, 0.34) +185: bond (104.923, 13.970, 49.896) (104.952, 13.980, 49.916) ( 0.03, 0.07, 0.04) +185: angle (-35.503, -6.310, -19.372) (-35.489, -6.305, -19.361) ( 0.04, 0.08, 0.06) +185: torsion ( 1.762, 9.580, -6.418) ( 1.763, 9.594, -6.412) ( 0.02, 0.14, 0.09) +185: oop ( 0.020, 0.108, -0.072) ( 0.017, 0.091, -0.061) ( 0.01, 0.18, 0.08) +185: vdw (-51.130, -16.580, -38.702) (-51.129, -16.579, -38.701) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 ( 35.266, -6.336, -0.207) ( 35.310, -6.298, -0.180) ( 0.12, 0.59, 0.57) +185: bond ( 27.589, -4.880, -0.212) ( 27.616, -4.858, -0.203) ( 0.10, 0.44, 0.17) +185: angle ( 11.180, -2.101, 0.012) ( 11.195, -2.091, 0.018) ( 0.14, 0.46, 0.01) +185: torsion ( -0.002, -0.016, 0.003) ( -0.002, -0.011, 0.015) ( 0.00, 0.01, 0.00) +185: oop ( 0.000, -0.000, -0.001) ( 0.000, 0.000, -0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.501, 0.661, -0.010) ( -3.500, 0.662, -0.009) ( 0.04, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (-67.073, -4.316, 14.211) (-67.033, -4.278, 14.239) ( 0.06, 0.89, 0.20) +185: bond (-28.824, -42.695, 28.615) (-28.796, -42.676, 28.622) ( 0.10, 0.04, 0.03) +185: angle ( -8.910, -51.456, 31.603) ( -8.899, -51.445, 31.607) ( 0.12, 0.02, 0.01) +185: torsion ( 0.402, 2.129, 3.572) ( 0.402, 2.134, 3.587) ( 0.01, 0.25, 0.41) +185: oop ( -0.001, -0.006, -0.010) ( -0.001, -0.005, -0.008) ( 0.00, 0.00, 0.00) +185: vdw (-29.740, 87.712, -49.570) (-29.740, 87.714, -49.569) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (252.726, 124.577, -102.566) (252.769, 124.618, -102.539) ( 0.02, 0.03, 0.03) +185: bond ( -4.102, -5.208, 3.529) ( -4.072, -5.183, 3.537) ( 0.72, 0.48, 0.24) +185: angle (190.866, 62.770, -58.735) (190.879, 62.781, -58.731) ( 0.01, 0.02, 0.01) +185: torsion ( -0.008, -0.046, -0.082) ( -0.008, -0.041, -0.069) ( 0.00, 0.02, 0.11) +185: oop ( -0.000, -0.001, -0.002) ( -0.000, -0.001, -0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 65.970, 67.061, -47.275) ( 65.971, 67.062, -47.275) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 (-228.789, 42.830, 0.196) (-228.758, 42.865, 0.217) ( 0.01, 0.08, 0.40) +185: bond (-23.988, 4.534, -0.038) (-23.972, 4.563, -0.027) ( 0.07, 0.64, 0.04) +185: angle (-243.722, 45.545, 0.214) (-243.707, 45.548, 0.216) ( 0.01, 0.01, 0.03) +185: torsion ( 0.006, 0.031, 0.048) ( 0.006, 0.034, 0.056) ( 0.00, 0.01, 0.04) +185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.002) ( 0.00, 0.00, 0.00) +185: vdw ( 38.914, -7.281, -0.030) ( 38.915, -7.281, -0.030) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (190.044, -207.691, 102.032) (190.089, -207.650, 102.060) ( 0.02, 0.02, 0.03) +185: bond ( -2.495, 6.201, -3.435) ( -2.461, 6.222, -3.426) ( 1.33, 0.34, 0.25) +185: angle (155.225, -127.437, 58.396) (155.236, -127.424, 58.400) ( 0.01, 0.01, 0.01) +185: torsion ( -0.012, -0.067, -0.118) ( -0.012, -0.062, -0.105) ( 0.00, 0.03, 0.15) +185: oop ( -0.001, -0.004, -0.006) ( -0.001, -0.003, -0.005) ( 0.00, 0.00, 0.00) +185: vdw ( 37.327, -86.385, 47.195) ( 37.327, -86.383, 47.195) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-60.187, 27.700, -13.820) (-60.146, 27.735, -13.795) ( 0.07, 0.13, 0.18) +185: bond (-10.799, 49.795, -28.441) (-10.771, 49.815, -28.434) ( 0.25, 0.04, 0.03) +185: angle ( 10.364, 51.026, -31.537) ( 10.376, 51.036, -31.533) ( 0.12, 0.02, 0.01) +185: torsion ( -0.390, -2.077, -3.496) ( -0.390, -2.071, -3.481) ( 0.01, 0.25, 0.42) +185: oop ( 0.002, 0.008, 0.013) ( 0.001, 0.007, 0.011) ( 0.00, 0.00, 0.00) +185: vdw (-59.364, -71.052, 49.642) (-59.362, -71.051, 49.643) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 ( -0.582, 7.403, -4.825) ( -0.574, 7.413, -4.817) ( 0.48, 0.13, 0.17) +185: bond ( 6.712, 7.382, -5.157) ( 6.717, 7.388, -5.154) ( 0.08, 0.09, 0.06) +185: angle ( -8.182, 5.707, -2.478) ( -8.180, 5.708, -2.478) ( 0.03, 0.02, 0.01) +185: torsion ( -0.038, -0.202, -0.342) ( -0.038, -0.201, -0.338) ( 0.00, 0.03, 0.13) +185: oop ( -0.001, -0.003, -0.005) ( -0.000, -0.003, -0.004) ( 0.00, 0.00, 0.00) +185: vdw ( 0.927, -5.481, 3.157) ( 0.927, -5.481, 3.157) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (-56.958, -6.366, 10.362) (-56.952, -6.354, 10.368) ( 0.01, 0.18, 0.06) +185: bond ( -5.954, 11.782, -6.350) ( -5.952, 11.792, -6.347) ( 0.04, 0.08, 0.05) +185: angle (-53.718, -18.080, 16.780) (-53.714, -18.080, 16.780) ( 0.01, 0.00, 0.00) +185: torsion ( 0.017, 0.088, 0.147) ( 0.017, 0.089, 0.150) ( 0.00, 0.01, 0.04) +185: oop ( 0.000, 0.000, 0.001) ( 0.000, 0.000, 0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 2.697, -0.156, -0.215) ( 2.697, -0.156, -0.215) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( -9.625, -15.532, -18.122) ( -9.591, -15.488, -18.101) ( 0.34, 0.28, 0.12) +185: bond (-59.579, -42.061, -79.510) (-59.561, -42.043, -79.491) ( 0.03, 0.04, 0.02) +185: angle ( 48.208, 11.512, 31.711) ( 48.218, 11.520, 31.720) ( 0.02, 0.07, 0.03) +185: torsion ( -3.549, -1.214, 3.285) ( -3.548, -1.211, 3.286) ( 0.03, 0.28, 0.05) +185: oop ( -0.015, -0.082, 0.055) ( -0.013, -0.068, 0.045) ( 0.00, 0.12, 0.05) +185: vdw ( 5.311, 16.313, 26.338) ( 5.312, 16.313, 26.338) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (-58.385, 10.937, 0.090) (-58.367, 10.941, 0.094) ( 0.03, 0.04, 0.04) +185: bond (-50.199, 9.397, 0.031) (-50.181, 9.397, 0.030) ( 0.04, 0.00, 0.00) +185: angle ( 0.005, 0.027, 0.040) ( 0.005, 0.028, 0.044) ( 0.00, 0.00, 0.01) +185: torsion ( -0.003, -0.020, 0.011) ( -0.003, -0.018, 0.012) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.001, 0.001) ( -0.000, -0.001, 0.001) ( 0.00, 0.00, 0.00) +185: vdw ( -8.188, 1.535, 0.008) ( -8.188, 1.535, 0.008) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-49.770, 31.442, 33.871) (-49.762, 31.448, 33.884) ( 0.02, 0.02, 0.04) +185: bond (-19.987, 26.705, 34.335) (-19.984, 26.711, 34.344) ( 0.02, 0.02, 0.03) +185: angle ( 8.426, 1.110, 4.041) ( 8.430, 1.110, 4.042) ( 0.05, 0.01, 0.02) +185: torsion ( -0.173, -0.918, 0.610) ( -0.173, -0.915, 0.611) ( 0.00, 0.20, 0.06) +185: oop ( 0.002, 0.010, -0.007) ( 0.002, 0.009, -0.006) ( 0.00, 0.00, 0.00) +185: vdw (-38.038, 4.533, -5.108) (-38.037, 4.533, -5.107) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 ( -3.379, 17.606, 18.634) ( -3.351, 17.623, 18.673) ( 0.84, 0.10, 0.21) +185: bond (-40.343, 60.834, 79.794) (-40.326, 60.853, 79.813) ( 0.04, 0.03, 0.02) +185: angle ( 40.876, -28.301, -31.675) ( 40.887, -28.294, -31.666) ( 0.03, 0.03, 0.03) +185: torsion ( -2.934, 2.121, -3.092) ( -2.933, 2.124, -3.090) ( 0.05, 0.15, 0.05) +185: oop ( 0.014, 0.074, -0.049) ( 0.011, 0.061, -0.041) ( 0.00, 0.09, 0.04) +185: vdw ( -0.992, -17.122, -26.344) ( -0.991, -17.122, -26.343) ( 0.08, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 (-57.727, -11.202, -33.706) (-57.717, -11.194, -33.695) ( 0.02, 0.07, 0.03) +185: bond (-28.238, -17.597, -34.196) (-28.231, -17.594, -34.186) ( 0.02, 0.01, 0.03) +185: angle ( 7.423, -4.071, -4.039) ( 7.426, -4.070, -4.038) ( 0.04, 0.02, 0.02) +185: torsion ( 0.171, 0.926, -0.620) ( 0.171, 0.928, -0.619) ( 0.00, 0.21, 0.06) +185: oop ( -0.002, -0.011, 0.007) ( -0.002, -0.009, 0.006) ( 0.00, 0.00, 0.00) +185: vdw (-37.082, 9.551, 5.142) (-37.081, 9.551, 5.142) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 ( -3.086, -6.733, 4.771) ( -3.080, -6.722, 4.778) ( 0.18, 0.17, 0.14) +185: bond ( 3.610, -9.358, 5.158) ( 3.612, -9.348, 5.162) ( 0.04, 0.11, 0.06) +185: angle ( -9.573, -2.338, 2.462) ( -9.570, -2.338, 2.462) ( 0.04, 0.01, 0.01) +185: torsion ( 0.035, 0.184, 0.307) ( 0.035, 0.185, 0.311) ( 0.00, 0.02, 0.12) +185: oop ( 0.000, 0.002, 0.004) ( 0.000, 0.002, 0.003) ( 0.00, 0.00, 0.00) +185: vdw ( 2.842, 4.777, -3.160) ( 2.842, 4.777, -3.160) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (-50.786, 26.653, -10.315) (-50.777, 26.662, -10.309) ( 0.02, 0.03, 0.06) +185: bond ( -9.730, -8.776, 6.304) ( -9.723, -8.770, 6.307) ( 0.07, 0.06, 0.05) +185: angle (-43.615, 36.322, -16.724) (-43.613, 36.324, -16.723) ( 0.01, 0.01, 0.00) +185: torsion ( -0.012, -0.064, -0.108) ( -0.012, -0.063, -0.105) ( 0.00, 0.01, 0.03) +185: oop ( 0.000, 0.001, 0.002) ( 0.000, 0.001, 0.001) ( 0.00, 0.00, 0.00) +185: vdw ( 2.571, -0.830, 0.211) ( 2.571, -0.830, 0.211) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 ( 18.552, -36.973, 15.506) ( 18.557, -36.964, 15.511) ( 0.03, 0.02, 0.04) +185: bond ( 19.795, -29.611, 20.399) ( 19.798, -29.604, 20.402) ( 0.02, 0.02, 0.02) +185: angle ( 2.872, -9.105, -16.001) ( 2.874, -9.104, -15.999) ( 0.06, 0.02, 0.01) +185: torsion ( -4.473, -0.508, 3.603) ( -4.472, -0.508, 3.603) ( 0.01, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.357, 2.251, 7.504) ( 0.357, 2.251, 7.504) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 ( 36.577, 15.060, -24.810) ( 36.584, 15.067, -24.806) ( 0.02, 0.05, 0.02) +185: bond ( 27.162, 26.884, -15.139) ( 27.168, 26.890, -15.137) ( 0.02, 0.02, 0.01) +185: angle ( 2.427, -9.455, -12.439) ( 2.428, -9.453, -12.436) ( 0.05, 0.01, 0.02) +185: torsion ( 6.153, -6.780, -0.999) ( 6.153, -6.779, -0.999) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.835, 4.410, 3.766) ( 0.835, 4.410, 3.766) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 (-11.279, 28.142, 28.721) (-11.271, 28.148, 28.729) ( 0.06, 0.02, 0.03) +185: bond (-22.714, 19.690, 26.873) (-22.710, 19.693, 26.879) ( 0.02, 0.02, 0.02) +183: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) +183: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) +183: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) +183: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) +183: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) +183: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) +183: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) +183: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) +183: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) +183: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) +183: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) +183: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) +183: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) +183: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) +183: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) +183: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) +183: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 39 ( -0.459, 2.457, -0.480) ( -0.460, 2.464, -0.456) ( 0.02, 0.30, 1.11) +183: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) +183: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) +183: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) +183: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) +183: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) +183: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) +183: electro ( 0.219, -0.174, 0.085) ( 0.219, -0.174, 0.085) ( 0.00, 0.00, 0.00) +191/229 Test #194: test_math_1 ...................... Passed 2.58 sec test 195 Start 195: test_math_2 @@ -127987,51 +129379,367 @@ 195: ok 16273 195: ok 16274 195: ok 16275 -181: angle ( -1.377, 2.670, -3.852) ( -1.377, 2.670, -3.852) ( 0.00, 0.02, 0.01) -181: strbnd ( -0.478, -0.001, 0.072) ( -0.478, -0.001, 0.072) ( 0.00, 0.00, 0.00) -181: torsion ( 0.190, 2.069, 1.178) ( 0.190, 2.069, 1.178) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 1.856, -3.282, 3.388) ( 1.856, -3.282, 3.388) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 52 ( -7.404, -4.012, -9.315) ( -7.403, -4.011, -9.313) ( 0.02, 0.03, 0.02) -181: bond ( -6.876, -6.421, -10.083) ( -6.875, -6.420, -10.081) ( 0.01, 0.01, 0.02) -181: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) -181: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) -181: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 53 ( 15.405, -4.653, 1.433) ( 15.399, -4.646, 1.450) ( 0.04, 0.14, 1.21) -181: bond ( 1.222, -10.271, 1.446) ( 1.222, -10.266, 1.446) ( 0.00, 0.05, 0.00) -181: angle ( 5.790, 0.964, 1.949) ( 5.790, 0.964, 1.949) ( 0.01, 0.00, 0.01) -181: strbnd ( 0.388, -1.593, 0.291) ( 0.388, -1.593, 0.291) ( 0.00, 0.00, 0.00) -181: torsion ( 0.646, -0.155, -1.646) ( 0.647, -0.155, -1.645) ( 0.00, 0.00, 0.01) -181: oop ( 0.061, -0.014, -0.154) ( 0.054, -0.013, -0.138) ( 0.04, 0.00, 0.26) -181: vdw ( 4.608, 1.041, 2.666) ( 4.609, 1.041, 2.666) ( 0.00, 0.00, 0.00) -181: electro ( 2.690, 5.376, -3.118) ( 2.690, 5.375, -3.118) ( 0.00, 0.00, 0.00) -181: 54 ( -7.250, -11.027, -1.781) ( -7.249, -11.024, -1.781) ( 0.01, 0.03, 0.03) -181: bond ( -4.260, -12.234, -0.605) ( -4.260, -12.231, -0.605) ( 0.01, 0.02, 0.00) -181: angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) -181: strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) -181: torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.191, 0.071, 0.806) ( 2.191, 0.071, 0.806) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 55 (-10.238, 6.128, 6.355) (-10.237, 6.129, 6.357) ( 0.01, 0.02, 0.02) -181: bond ( -7.660, 6.780, 8.104) ( -7.659, 6.781, 8.105) ( 0.01, 0.01, 0.01) -181: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) -181: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) -181: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) -181: bond ( -0.179, 5.185, -12.000) ( -0.178, 5.185, -11.998) ( 0.00, 0.01, 0.02) -181: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) -181: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) -181: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) +185: angle (-25.556, -5.794, -17.347) (-25.554, -5.793, -17.346) ( 0.01, 0.03, 0.01) +185: torsion ( 0.856, 6.699, -4.185) ( 0.856, 6.700, -4.185) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 36.135, 7.547, 23.381) ( 36.136, 7.547, 23.381) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 ( 30.867, 27.740, -15.486) ( 30.875, 27.745, -15.480) ( 0.03, 0.02, 0.04) +185: bond ( 29.150, 20.548, -20.555) ( 29.157, 20.551, -20.551) ( 0.02, 0.02, 0.02) +185: angle ( 5.951, 7.443, 15.888) ( 5.952, 7.445, 15.890) ( 0.02, 0.03, 0.01) +185: torsion ( -3.753, 1.953, -3.371) ( -3.753, 1.953, -3.371) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.482, -2.204, -7.448) ( -0.482, -2.204, -7.448) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (-20.778, -21.871, -28.929) (-20.769, -21.868, -28.921) ( 0.04, 0.02, 0.03) +185: bond (-28.443, -10.256, -26.879) (-28.436, -10.256, -26.873) ( 0.02, 0.01, 0.02) +185: angle (-21.731, 14.745, 17.364) (-21.729, 14.747, 17.365) ( 0.01, 0.01, 0.01) +185: torsion ( -1.517, -6.225, 3.980) ( -1.517, -6.224, 3.980) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 30.913, -20.135, -23.394) ( 30.913, -20.135, -23.394) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 ( 28.514, -27.461, 24.727) ( 28.519, -27.450, 24.731) ( 0.01, 0.04, 0.02) +185: bond ( 15.752, -34.951, 15.142) ( 15.753, -34.941, 15.143) ( 0.01, 0.03, 0.01) +185: angle ( 5.736, 7.985, 12.454) ( 5.737, 7.985, 12.456) ( 0.03, 0.01, 0.02) +185: torsion ( 7.864, 3.952, 0.936) ( 7.865, 3.952, 0.936) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.837, -4.447, -3.804) ( -0.837, -4.446, -3.804) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 34 # gradients +185: ok 35 # energy +185: +185: V A L I D A T E G R A D I E N T S +185: +185: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) +185: ---------------------------------------------------------------------------------------- +185: 1 (-90.675, -167.099, -64.344) (-87.455, -178.051, -63.759) ( 3.55, 6.55, 0.91) +185: bond (-33.270, -17.000, -46.382) (-33.242, -16.994, -46.354) ( 0.08, 0.04, 0.06) +185: angle (-62.913, -173.302, -32.437) (-62.903, -173.290, -32.425) ( 0.02, 0.01, 0.03) +185: torsion ( 6.086, -15.462, 0.527) ( 6.087, -15.461, 0.527) ( 0.01, 0.01, 0.01) +185: oop ( -8.054, 28.772, -1.032) ( -4.873, 17.801, -0.487) (39.50, 38.13, 52.84) +185: vdw ( 7.475, 9.893, 14.979) ( 7.476, 9.893, 14.979) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 2 (-103.146, 41.250, 84.469) (-103.105, 45.401, 84.027) ( 0.04, 10.06, 0.52) +185: bond (-30.404, -27.951, -31.777) (-30.376, -27.932, -31.758) ( 0.09, 0.07, 0.06) +185: angle (-31.174, 77.031, 52.648) (-31.161, 77.043, 52.663) ( 0.04, 0.02, 0.03) +185: torsion ( -4.894, 4.019, 4.600) ( -4.893, 4.020, 4.601) ( 0.02, 0.03, 0.02) +185: oop ( -0.033, -10.860, 1.008) ( -0.033, -6.741, 0.530) ( 0.00, 37.93, 47.45) +185: vdw (-36.642, -0.989, 57.990) (-36.641, -0.988, 57.991) ( 0.00, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 3 (-62.268, -66.625, 80.948) (-60.276, -70.837, 80.021) ( 3.20, 6.32, 1.15) +185: bond ( 20.613, 26.346, 38.389) ( 20.632, 26.366, 38.415) ( 0.09, 0.08, 0.07) +185: angle (-17.393, -79.455, -0.302) (-17.378, -79.443, -0.289) ( 0.08, 0.02, 0.39) +185: torsion ( -4.249, -5.163, 1.764) ( -4.248, -5.162, 1.765) ( 0.03, 0.03, 0.04) +185: oop ( -4.557, 10.144, 2.339) ( -2.602, 5.897, 1.371) (42.91, 41.86, 41.37) +185: vdw (-56.682, -18.496, 38.758) (-56.680, -18.496, 38.759) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 4 ( -5.276, 111.452, 24.795) ( -9.577, 124.457, 23.520) (81.52, 11.67, 5.14) +185: bond ( 5.718, -13.679, 1.610) ( 5.745, -13.670, 1.639) ( 0.49, 0.07, 1.86) +185: angle ( -4.728, 149.502, 36.591) ( -4.717, 149.515, 36.602) ( 0.23, 0.01, 0.03) +185: torsion ( -4.261, 13.887, -0.390) ( -4.260, 13.888, -0.390) ( 0.01, 0.01, 0.01) +185: oop ( 10.173, -30.870, 2.958) ( 5.833, -17.888, 1.640) (42.67, 42.05, 44.54) +185: vdw (-12.177, -7.388, -15.973) (-12.177, -7.388, -15.972) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 5 (102.097, -25.297, -59.457) (102.166, -29.987, -58.713) ( 0.07, 18.54, 1.25) +185: bond ( 25.868, 27.546, 31.723) ( 25.896, 27.565, 31.742) ( 0.11, 0.07, 0.06) +185: angle ( 24.790, -68.458, -33.211) ( 24.803, -68.446, -33.196) ( 0.05, 0.02, 0.05) +185: torsion ( 3.373, -3.168, -4.940) ( 3.374, -3.167, -4.939) ( 0.03, 0.04, 0.02) +185: oop ( -0.050, 11.256, -1.573) ( -0.023, 6.533, -0.866) ( 0.14, 41.96, 44.95) +185: vdw ( 48.115, 7.528, -51.455) ( 48.116, 7.528, -51.453) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 6 ( 79.570, 81.165, -78.597) ( 78.042, 84.901, -77.656) ( 1.92, 4.60, 1.20) +185: bond (-19.273, -25.557, -37.733) (-19.254, -25.537, -37.706) ( 0.10, 0.08, 0.07) +185: angle ( 29.490, 90.204, -7.490) ( 29.505, 90.216, -7.477) ( 0.05, 0.01, 0.17) +185: torsion ( 3.940, 6.176, -2.944) ( 3.941, 6.178, -2.943) ( 0.03, 0.02, 0.02) +185: oop ( 3.919, -9.828, -2.445) ( 2.355, -6.125, -1.545) (39.91, 37.67, 36.82) +185: vdw ( 61.493, 20.170, -27.985) ( 61.495, 20.171, -27.985) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 7 (-43.204, -52.831, -65.365) (-40.815, -56.811, -63.752) ( 5.53, 7.53, 2.47) +185: bond ( 0.620, 1.263, 1.049) ( 0.640, 1.284, 1.072) ( 1.25, 1.69, 2.16) +185: angle (-13.478, -60.077, -32.968) (-13.467, -60.067, -32.957) ( 0.08, 0.02, 0.03) +185: torsion ( -0.041, 0.026, 0.006) ( -0.041, 0.027, 0.006) ( 0.00, 0.00, 0.00) +185: oop ( -5.566, 9.470, -3.724) ( -3.208, 5.458, -2.146) (42.36, 42.37, 42.38) +185: vdw (-24.739, -3.513, -29.728) (-24.739, -3.513, -29.727) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 8 (590.421, -413.338, -453.174) (588.830, -410.163, -454.033) ( 0.27, 0.77, 0.19) +185: bond (281.609, -267.251, -266.649) (281.625, -267.221, -266.622) ( 0.01, 0.01, 0.01) +185: angle (301.536, -151.745, -201.468) (301.544, -151.733, -201.459) ( 0.00, 0.01, 0.00) +185: torsion ( -3.751, 8.569, -5.610) ( -3.751, 8.569, -5.608) ( 0.00, 0.00, 0.03) +185: oop ( 4.159, -7.991, 2.085) ( 2.544, -4.858, 1.187) (38.83, 39.21, 43.09) +185: vdw ( 6.867, 5.080, 18.468) ( 6.868, 5.080, 18.469) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 9 (-252.186, 46.511, 376.531) (-252.182, 46.516, 376.551) ( 0.00, 0.01, 0.01) +185: bond (-119.597, -128.814, 352.507) (-119.596, -128.812, 352.526) ( 0.00, 0.00, 0.01) +185: angle (-145.561, 173.633, 14.064) (-145.558, 173.636, 14.065) ( 0.00, 0.00, 0.01) +185: torsion ( 3.858, -1.278, 0.842) ( 3.858, -1.278, 0.842) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 9.114, 2.971, 9.118) ( 9.114, 2.971, 9.118) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 10 (-174.814, 414.517, 106.449) (-174.811, 414.541, 106.453) ( 0.00, 0.01, 0.00) +185: bond (-38.911, 392.669, -61.048) (-38.912, 392.692, -61.049) ( 0.00, 0.01, 0.00) +185: angle (-127.613, 12.252, 160.145) (-127.610, 12.252, 160.149) ( 0.00, 0.00, 0.00) +185: torsion ( -2.732, -0.720, -2.890) ( -2.732, -0.720, -2.890) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -5.557, 10.317, 10.242) ( -5.557, 10.317, 10.242) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 11 (-20.966, -20.102, 4.975) (-20.928, -20.032, 4.860) ( 0.18, 0.35, 2.30) +185: bond (-41.860, 12.275, 5.586) (-41.836, 12.302, 5.588) ( 0.06, 0.22, 0.04) +185: angle ( 69.839, -39.509, -31.067) ( 69.854, -39.497, -31.064) ( 0.02, 0.03, 0.01) +185: torsion ( -0.189, -6.630, 19.989) ( -0.189, -6.629, 20.004) ( 0.00, 0.01, 0.08) +185: oop ( 0.011, -0.185, 0.813) ( 0.009, -0.153, 0.679) ( 0.00, 0.58, 10.96) +185: vdw (-48.767, 13.946, 9.654) (-48.766, 13.946, 9.654) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 12 (-48.581, -9.470, -19.172) (-48.539, -9.460, -19.017) ( 0.09, 0.10, 0.81) +185: bond ( -0.522, -5.772, -1.974) ( -0.494, -5.746, -1.972) ( 1.41, 0.45, 0.11) +185: angle ( -0.732, 44.691, 10.937) ( -0.720, 44.702, 10.937) ( 0.94, 0.03, 0.01) +185: torsion ( -0.099, 3.487, -16.209) ( -0.099, 3.488, -16.189) ( 0.00, 0.03, 0.12) +185: oop ( -0.009, 0.183, -0.813) ( -0.008, 0.154, -0.681) ( 0.00, 0.55, 10.78) +185: vdw (-47.219, -52.059, -11.113) (-47.218, -52.058, -11.113) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 13 ( 9.293, -180.393, -83.284) ( 9.342, -180.430, -82.952) ( 0.53, 0.02, 0.40) +185: bond ( 24.471, 24.991, 4.696) ( 24.500, 25.014, 4.698) ( 0.12, 0.09, 0.05) +185: angle ( 25.642, -148.454, -38.576) ( 25.652, -148.439, -38.575) ( 0.04, 0.01, 0.00) +185: torsion ( -0.403, 5.757, -21.735) ( -0.403, 5.759, -21.714) ( 0.00, 0.02, 0.09) +185: oop ( -0.046, 0.462, -1.801) ( -0.038, 0.384, -1.493) ( 0.04, 3.62, 17.10) +185: vdw (-40.370, -63.151, -25.868) (-40.369, -63.148, -25.869) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 14 (-42.054, 117.304, 95.769) (-42.015, 117.511, 95.181) ( 0.09, 0.18, 0.61) +185: bond ( 37.481, 29.457, 7.570) ( 37.518, 29.484, 7.573) ( 0.10, 0.09, 0.04) +185: angle (-87.919, 119.484, 35.823) (-87.903, 119.502, 35.823) ( 0.02, 0.02, 0.00) +185: torsion ( 0.037, -18.981, 76.061) ( 0.037, -18.979, 76.080) ( 0.00, 0.01, 0.03) +185: oop ( 0.098, -0.925, 3.573) ( 0.082, -0.766, 2.961) ( 0.16, 14.72, 17.12) +185: vdw ( 8.249, -11.731, -27.257) ( 8.251, -11.730, -27.257) ( 0.02, 0.01, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 15 ( -1.243, 58.634, -46.276) ( -1.214, 58.603, -45.898) ( 2.34, 0.05, 0.82) +185: bond (-12.815, -46.771, -13.270) (-12.788, -46.744, -13.267) ( 0.21, 0.06, 0.02) +185: angle (-11.262, 40.158, 14.208) (-11.244, 40.172, 14.209) ( 0.15, 0.04, 0.01) +185: torsion ( -0.183, 11.511, -45.098) ( -0.182, 11.513, -45.079) ( 0.01, 0.02, 0.04) +185: oop ( 0.104, 0.467, -2.195) ( 0.086, 0.393, -1.840) ( 0.19, 3.49, 16.15) +185: vdw ( 22.912, 53.269, 0.079) ( 22.914, 53.270, 0.079) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 16 (-70.569, 83.859, 43.385) (-70.528, 83.986, 43.087) ( 0.06, 0.15, 0.69) +185: bond ( 43.014, -9.899, 0.673) ( 43.044, -9.875, 0.676) ( 0.07, 0.23, 0.16) +185: angle (-68.869, 37.289, 8.467) (-68.859, 37.304, 8.468) ( 0.01, 0.04, 0.01) +185: torsion ( 0.769, -2.246, 11.569) ( 0.769, -2.244, 11.589) ( 0.00, 0.06, 0.17) +185: oop ( -0.003, -0.515, 1.925) ( -0.002, -0.430, 1.604) ( 0.00, 4.40, 16.70) +185: vdw (-45.480, 59.229, 20.751) (-45.480, 59.232, 20.751) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 17 (-192.991, -395.724, -129.219) (-192.952, -395.744, -128.985) ( 0.02, 0.00, 0.18) +185: bond (-83.920, -169.485, -3.556) (-83.894, -169.461, -3.554) ( 0.03, 0.01, 0.05) +185: angle (-42.478, -50.466, 12.902) (-42.472, -50.457, 12.906) ( 0.01, 0.02, 0.03) +185: torsion ( -6.887, -7.603, 23.877) ( -6.886, -7.602, 23.883) ( 0.01, 0.00, 0.02) +185: oop ( -0.030, 0.296, -1.145) ( -0.024, 0.239, -0.925) ( 0.02, 1.68, 19.26) +185: vdw (-59.677, -168.466, -161.298) (-59.676, -168.463, -161.295) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 18 (112.561, 217.395, -31.782) (112.595, 217.437, -31.748) ( 0.03, 0.02, 0.11) +185: bond (-49.686, 185.503, 41.124) (-49.667, 185.531, 41.145) ( 0.04, 0.02, 0.05) +185: angle ( 82.350, 40.943, -55.198) ( 82.361, 40.956, -55.186) ( 0.01, 0.03, 0.02) +185: torsion ( 14.356, 1.064, -19.115) ( 14.358, 1.065, -19.114) ( 0.01, 0.09, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 65.542, -10.115, 1.408) ( 65.543, -10.115, 1.408) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 19 ( -7.556, -40.622, 47.751) ( -7.528, -40.592, 47.780) ( 0.37, 0.07, 0.06) +185: bond ( 8.410, 11.000, -20.862) ( 8.429, 11.018, -20.842) ( 0.22, 0.17, 0.10) +185: angle (-22.599, -32.864, 60.998) (-22.591, -32.855, 61.007) ( 0.04, 0.03, 0.01) +185: torsion ( -9.611, -2.930, -2.776) ( -9.609, -2.929, -2.775) ( 0.01, 0.04, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 16.243, -15.827, 10.390) ( 16.243, -15.827, 10.390) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 20 ( 1.672, -290.290, 5.310) ( 1.753, -290.231, 5.260) ( 4.83, 0.02, 0.95) +185: bond ( 48.860, -351.645, 36.679) ( 48.891, -351.609, 36.683) ( 0.06, 0.01, 0.01) +185: angle ( 22.349, 106.451, -23.941) ( 22.368, 106.474, -23.939) ( 0.09, 0.02, 0.01) +185: torsion (-11.068, 6.550, 9.919) (-11.065, 6.550, 9.936) ( 0.03, 0.01, 0.17) +185: oop ( -0.208, 0.011, 0.576) ( -0.182, 0.010, 0.502) ( 0.55, 0.00, 4.26) +185: vdw (-58.262, -51.657, -17.922) (-58.260, -51.656, -17.922) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 21 (119.256, 619.890, 24.768) (119.296, 619.932, 24.770) ( 0.03, 0.01, 0.01) +185: bond (128.450, 492.247, 22.211) (128.464, 492.286, 22.213) ( 0.01, 0.01, 0.01) +185: angle (-17.445, 89.502, -16.170) (-17.428, 89.506, -16.167) ( 0.09, 0.00, 0.01) +185: torsion (-10.722, 1.793, 30.081) (-10.721, 1.793, 30.093) ( 0.02, 0.00, 0.04) +185: oop ( 0.038, 0.000, -0.106) ( 0.044, -0.002, -0.120) ( 0.02, 0.00, 0.14) +185: vdw ( 18.935, 36.347, -11.248) ( 18.937, 36.348, -11.248) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 22 (-31.149, -65.327, 7.485) (-31.139, -65.263, 7.617) ( 0.03, 0.10, 1.77) +185: bond (-184.821, -85.790, -66.524) (-184.791, -85.756, -66.519) ( 0.02, 0.04, 0.01) +185: angle (174.270, -73.330, 73.268) (174.287, -73.310, 73.269) ( 0.01, 0.03, 0.00) +185: torsion ( -3.641, 0.520, 8.689) ( -3.637, 0.520, 8.711) ( 0.09, 0.01, 0.25) +185: oop ( 0.165, -0.030, -0.436) ( 0.125, -0.023, -0.332) ( 0.66, 0.02, 4.54) +185: vdw (-17.123, 93.304, -7.512) (-17.123, 93.307, -7.512) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 23 (-23.983, -22.539, -15.355) (-23.974, -22.473, -15.214) ( 0.04, 0.29, 0.92) +185: bond (107.750, -252.321, 56.463) (107.775, -252.281, 56.468) ( 0.02, 0.02, 0.01) +185: angle (-188.480, 168.110, -74.826) (-188.460, 168.128, -74.824) ( 0.01, 0.01, 0.00) +185: torsion ( 4.764, -0.733, -12.644) ( 4.767, -0.733, -12.617) ( 0.08, 0.01, 0.21) +185: oop ( 0.167, -0.024, -0.427) ( 0.126, -0.018, -0.319) ( 0.69, 0.02, 4.59) +185: vdw ( 51.816, 62.429, 16.078) ( 51.817, 62.430, 16.078) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 24 (-340.956, 471.644, -155.708) (-340.799, 471.689, -155.922) ( 0.05, 0.01, 0.14) +185: bond (-87.772, 315.177, -53.391) (-87.729, 315.209, -53.383) ( 0.05, 0.01, 0.01) +185: angle (-266.595, 179.453, -119.794) (-266.580, 179.480, -119.794) ( 0.01, 0.02, 0.00) +185: torsion ( -3.047, 0.367, 8.319) ( -3.044, 0.367, 8.338) ( 0.10, 0.00, 0.23) +185: oop ( -0.533, 0.079, 1.372) ( -0.437, 0.065, 1.131) ( 5.14, 0.12, 17.58) +185: vdw ( 16.992, -23.433, 7.787) ( 16.992, -23.432, 7.787) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 25 (125.716, -305.181, 59.352) (125.829, -305.134, 59.218) ( 0.09, 0.02, 0.22) +185: bond (-30.214, 190.400, -29.022) (-30.176, 190.432, -29.016) ( 0.12, 0.02, 0.02) +185: angle (111.351, -427.295, 73.315) (111.360, -427.271, 73.317) ( 0.01, 0.01, 0.00) +185: torsion ( 6.776, -0.115, -18.396) ( 6.779, -0.115, -18.376) ( 0.05, 0.00, 0.11) +185: oop ( -0.289, 0.080, 0.729) ( -0.226, 0.067, 0.569) ( 1.83, 0.11, 11.64) +185: vdw ( 38.092, -68.250, 32.725) ( 38.092, -68.247, 32.725) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 26 (-217.964, -53.713, -70.476) (-217.943, -53.662, -70.386) ( 0.01, 0.09, 0.13) +185: bond (-129.118, -144.702, -38.830) (-129.088, -144.673, -38.826) ( 0.02, 0.02, 0.01) +185: angle (-92.939, 94.229, -67.021) (-92.923, 94.245, -67.016) ( 0.02, 0.02, 0.01) +185: torsion ( -0.862, -0.355, 1.681) ( -0.860, -0.355, 1.692) ( 0.17, 0.01, 0.62) +185: oop ( 0.159, -0.034, -0.406) ( 0.132, -0.028, -0.336) ( 0.43, 0.02, 2.81) +185: vdw ( 4.796, -2.851, 34.099) ( 4.796, -2.851, 34.100) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 27 (309.239, -201.556, 101.651) (309.302, -201.516, 101.608) ( 0.02, 0.02, 0.04) +185: bond (248.311, -157.888, 106.012) (248.345, -157.860, 106.018) ( 0.01, 0.02, 0.01) +185: angle ( 48.554, -35.777, 18.789) ( 48.560, -35.759, 18.792) ( 0.01, 0.05, 0.01) +185: torsion ( 9.873, -2.247, -25.452) ( 9.874, -2.247, -25.445) ( 0.01, 0.00, 0.03) +185: oop ( -0.142, 0.030, 0.372) ( -0.120, 0.025, 0.314) ( 0.31, 0.01, 2.16) +185: vdw ( 2.642, -5.673, 1.931) ( 2.643, -5.673, 1.931) ( 0.02, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 28 ( 87.379, -176.189, 45.678) ( 87.415, -176.122, 45.774) ( 0.04, 0.04, 0.21) +185: bond (-122.952, 125.551, -56.601) (-122.912, 125.596, -56.593) ( 0.03, 0.04, 0.01) +185: angle (212.046, -303.014, 100.749) (212.065, -302.998, 100.753) ( 0.01, 0.01, 0.00) +185: torsion ( -1.009, -0.804, 2.730) ( -1.007, -0.804, 2.747) ( 0.24, 0.01, 0.65) +185: oop ( 0.144, -0.028, -0.384) ( 0.119, -0.023, -0.317) ( 0.35, 0.01, 2.55) +185: vdw ( -0.850, 2.107, -0.816) ( -0.850, 2.107, -0.816) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 29 ( 28.638, 80.760, 2.152) ( 28.598, 80.784, 2.334) ( 0.14, 0.03, 8.48) +185: bond (-13.342, 5.622, -5.580) (-13.316, 5.627, -5.576) ( 0.19, 0.08, 0.08) +185: angle ( 29.775, 77.751, 7.356) ( 29.777, 77.759, 7.356) ( 0.00, 0.01, 0.01) +185: torsion ( 1.225, -0.163, -3.094) ( 1.225, -0.163, -3.091) ( 0.05, 0.00, 0.12) +185: oop ( 0.284, -0.046, -0.725) ( 0.216, -0.035, -0.551) ( 1.94, 0.05, 12.68) +185: vdw ( 10.696, -2.404, 4.196) ( 10.696, -2.404, 4.196) ( 0.00, 0.02, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 30 (-51.769, 170.421, -28.422) (-51.718, 170.451, -28.427) ( 0.10, 0.02, 0.02) +185: bond (-57.140, -0.068, -21.182) (-57.114, -0.050, -21.162) ( 0.05, 0.13, 0.09) +185: angle ( -4.494, 146.661, -12.973) ( -4.484, 146.674, -12.965) ( 0.24, 0.01, 0.07) +185: torsion ( -1.064, 4.904, 2.867) ( -1.063, 4.906, 2.871) ( 0.05, 0.03, 0.13) +185: oop ( -0.060, 0.012, 0.161) ( -0.046, 0.009, 0.123) ( 0.08, 0.00, 0.60) +185: vdw ( 10.989, 18.912, 2.706) ( 10.989, 18.913, 2.706) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 31 (-39.625, -46.446, 4.953) (-39.572, -46.418, 4.932) ( 0.13, 0.06, 0.43) +185: bond ( 24.264, 1.025, -37.484) ( 24.284, 1.044, -37.464) ( 0.08, 1.86, 0.05) +185: angle (-64.819, -62.366, 28.293) (-64.808, -62.354, 28.302) ( 0.02, 0.02, 0.03) +185: torsion ( 1.880, 5.952, 6.218) ( 1.882, 5.952, 6.219) ( 0.08, 0.01, 0.01) +185: oop ( -0.086, 0.018, 0.218) ( -0.066, 0.014, 0.166) ( 0.18, 0.01, 1.13) +185: vdw ( -0.864, 8.926, 7.708) ( -0.864, 8.926, 7.708) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 32 ( 17.161, 37.789, -11.581) ( 17.192, 37.821, -11.550) ( 0.18, 0.08, 0.27) +185: bond ( -6.574, -42.124, 16.847) ( -6.556, -42.105, 16.867) ( 0.28, 0.05, 0.12) +185: angle ( 18.684, 57.126, -24.812) ( 18.694, 57.137, -24.802) ( 0.05, 0.02, 0.04) +185: torsion ( 8.251, 21.142, 0.462) ( 8.253, 21.143, 0.462) ( 0.03, 0.01, 0.04) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.200, 1.645, -4.077) ( -3.200, 1.645, -4.077) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 33 ( -4.601, -28.457, -17.819) ( -4.572, -28.428, -17.789) ( 0.61, 0.10, 0.16) +185: bond ( -2.307, 38.602, 27.693) ( -2.289, 38.622, 27.712) ( 0.80, 0.05, 0.07) +185: angle ( -1.034, -67.182, -17.928) ( -1.026, -67.173, -17.919) ( 0.78, 0.01, 0.05) +185: torsion ( 2.723, -0.138, 0.283) ( 2.724, -0.137, 0.284) ( 0.06, 0.01, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -3.981, 0.260, -27.867) ( -3.981, 0.260, -27.866) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 34 ( 9.373, -5.263, -5.246) ( 9.379, -5.250, -5.243) ( 0.06, 0.24, 0.06) +185: bond ( 6.793, -18.562, 0.914) ( 6.794, -18.550, 0.914) ( 0.03, 0.07, 0.01) +185: angle ( 12.826, 4.169, -10.756) ( 12.830, 4.169, -10.754) ( 0.03, 0.01, 0.02) +185: torsion ( 6.776, 2.158, -6.569) ( 6.777, 2.159, -6.568) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-17.022, 6.971, 11.165) (-17.022, 6.971, 11.165) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 35 ( 8.439, 3.595, -13.990) ( 8.444, 3.600, -13.978) ( 0.06, 0.12, 0.09) +185: bond ( 4.852, 7.538, -18.762) ( 4.853, 7.540, -18.751) ( 0.02, 0.03, 0.06) +185: angle ( 17.637, -2.460, 3.577) ( 17.641, -2.458, 3.577) ( 0.02, 0.08, 0.02) +185: torsion ( -2.872, 1.678, -0.068) ( -2.872, 1.678, -0.068) ( 0.01, 0.02, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-11.178, -3.161, 1.263) (-11.178, -3.161, 1.263) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 36 ( 13.034, 2.868, 7.553) ( 13.047, 2.872, 7.558) ( 0.11, 0.11, 0.06) +185: bond ( 19.930, -1.163, -2.917) ( 19.944, -1.163, -2.916) ( 0.07, 0.01, 0.01) +185: angle ( -0.525, 7.456, -6.566) ( -0.525, 7.459, -6.563) ( 0.00, 0.03, 0.06) +185: torsion ( 0.113, -3.557, 2.187) ( 0.113, -3.556, 2.187) ( 0.00, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -6.484, 0.132, 14.849) ( -6.484, 0.132, 14.849) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 37 ( 7.808, 6.534, 2.461) ( 7.812, 6.547, 2.466) ( 0.05, 0.20, 0.20) +185: bond ( -5.121, 18.462, -2.248) ( -5.120, 18.475, -2.248) ( 0.02, 0.07, 0.01) +185: angle ( 12.554, 2.071, -11.579) ( 12.556, 2.071, -11.575) ( 0.02, 0.01, 0.03) +185: torsion ( 8.704, 1.762, -5.344) ( 8.705, 1.762, -5.344) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.328, -15.761, 21.633) ( -8.328, -15.761, 21.633) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 38 ( 4.689, 1.345, 14.511) ( 4.695, 1.349, 14.523) ( 0.11, 0.32, 0.08) +185: bond ( -4.521, -7.164, 18.317) ( -4.520, -7.162, 18.328) ( 0.02, 0.03, 0.06) +185: angle ( -8.158, 5.530, 0.150) ( -8.155, 5.532, 0.151) ( 0.04, 0.04, 0.01) +185: torsion ( 2.436, -2.304, -0.299) ( 2.436, -2.304, -0.299) ( 0.01, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 14.933, 5.283, -3.657) ( 14.933, 5.283, -3.657) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 39 ( -0.359, 4.608, 8.965) ( -0.353, 4.620, 8.968) ( 0.21, 0.28, 0.03) +185: bond ( -6.686, 18.075, -0.977) ( -6.685, 18.088, -0.977) ( 0.03, 0.07, 0.01) +185: angle (-13.717, -4.486, 10.782) (-13.713, -4.486, 10.784) ( 0.02, 0.01, 0.02) +185: torsion ( -5.879, -1.787, 7.143) ( -5.879, -1.787, 7.143) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 25.924, -7.195, -7.982) ( 25.924, -7.195, -7.982) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 40 (-15.640, -4.131, 5.459) (-15.626, -4.128, 5.464) ( 0.09, 0.07, 0.09) +185: bond (-20.987, 1.060, 3.290) (-20.973, 1.060, 3.290) ( 0.06, 0.01, 0.01) +185: angle ( 1.888, -7.800, 14.544) ( 1.888, -7.797, 14.548) ( 0.01, 0.03, 0.03) +185: torsion ( -0.238, 1.144, -1.889) ( -0.238, 1.144, -1.888) ( 0.00, 0.04, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 3.698, 1.465, -10.486) ( 3.698, 1.466, -10.486) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 41 ( -2.868, -8.359, 8.203) ( -2.864, -8.346, 8.208) ( 0.14, 0.16, 0.06) +185: bond ( 5.462, -18.914, 2.362) ( 5.463, -18.901, 2.362) ( 0.02, 0.07, 0.01) +185: angle (-11.884, -1.457, 15.815) (-11.882, -1.457, 15.819) ( 0.02, 0.01, 0.02) +185: torsion ( -6.481, -1.186, 5.499) ( -6.480, -1.186, 5.499) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 10.035, 13.198, -15.473) ( 10.035, 13.198, -15.472) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 42 ( 2.797, 3.776, 4.300) ( 2.801, 3.789, 4.303) ( 0.13, 0.35, 0.08) +185: bond ( -3.557, 12.409, -0.546) ( -3.556, 12.422, -0.546) ( 0.03, 0.10, 0.00) +185: angle ( 17.083, 5.825, 21.266) ( 17.086, 5.825, 21.269) ( 0.01, 0.00, 0.01) +185: torsion ( -0.038, -0.009, 0.033) ( -0.038, -0.009, 0.033) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-10.691, -14.448, -16.454) (-10.691, -14.448, -16.453) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 43 ( 8.026, 3.053, 2.790) ( 8.040, 3.056, 2.793) ( 0.17, 0.09, 0.13) +185: bond ( 12.762, -0.692, -1.574) ( 12.775, -0.692, -1.574) ( 0.11, 0.01, 0.02) +185: angle ( 2.727, 6.099, 19.454) ( 2.727, 6.101, 19.457) ( 0.00, 0.04, 0.01) +185: torsion ( 0.016, -0.402, 0.307) ( 0.016, -0.402, 0.307) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -7.478, -1.951, -15.397) ( -7.478, -1.951, -15.397) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 44 ( 1.200, 1.204, 8.941) ( 1.203, 1.208, 8.953) ( 0.28, 0.36, 0.14) +185: bond ( -2.604, -4.517, 11.804) ( -2.604, -4.515, 11.816) ( 0.02, 0.04, 0.10) +185: angle ( 16.627, 9.458, 7.279) ( 16.629, 9.461, 7.279) ( 0.01, 0.03, 0.01) +185: torsion ( 0.483, -0.369, -0.034) ( 0.483, -0.369, -0.034) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw (-13.306, -3.369, -10.108) (-13.306, -3.369, -10.108) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 45 ( 38.713, 44.328, 7.887) ( 38.722, 44.347, 7.854) ( 0.02, 0.04, 0.42) +185: bond ( 43.946, 43.820, 9.845) ( 43.953, 43.828, 9.845) ( 0.02, 0.02, 0.01) +185: angle ( -4.853, 4.607, 1.140) ( -4.851, 4.609, 1.140) ( 0.04, 0.04, 0.01) +185: torsion ( -0.054, 0.616, -2.505) ( -0.054, 0.616, -2.500) ( 0.00, 0.02, 0.19) +185: oop ( 0.003, -0.054, 0.231) ( 0.002, -0.045, 0.193) ( 0.00, 0.05, 0.89) +185: vdw ( -0.328, -4.660, -0.824) ( -0.328, -4.660, -0.824) ( 0.01, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 46 (-18.395, 57.830, 23.586) (-18.389, 57.857, 23.541) ( 0.03, 0.05, 0.19) +185: bond (-10.669, 53.306, 13.917) (-10.668, 53.320, 13.918) ( 0.01, 0.03, 0.01) +185: angle ( 40.079, 7.653, 1.404) ( 40.082, 7.653, 1.404) ( 0.01, 0.00, 0.00) +185: torsion ( 0.080, -2.491, 9.598) ( 0.080, -2.490, 9.602) ( 0.00, 0.01, 0.05) +185: oop ( 0.007, -0.087, 0.339) ( 0.006, -0.074, 0.289) ( 0.00, 0.11, 1.71) +185: vdw (-47.891, -0.551, -1.672) (-47.889, -0.551, -1.672) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 47 ( 12.896, -47.842, -29.476) ( 12.902, -47.867, -29.330) ( 0.05, 0.05, 0.50) +185: bond ( 16.083, -55.844, -15.523) ( 16.084, -55.831, -15.522) ( 0.01, 0.02, 0.01) +185: angle ( 16.899, 4.635, 0.843) ( 16.903, 4.635, 0.843) ( 0.02, 0.01, 0.00) +185: torsion ( -0.281, 4.759, -17.416) ( -0.281, 4.760, -17.411) ( 0.00, 0.01, 0.03) +185: oop ( -0.003, 0.252, -0.909) ( -0.003, 0.213, -0.768) ( 0.00, 0.98, 12.78) +185: vdw (-19.802, -1.643, 3.528) (-19.801, -1.643, 3.528) ( 0.01, 0.00, 0.00) 195: ok 16276 195: ok 16277 195: ok 16278 @@ -134760,7 +136468,167 @@ 195: # math: passed testDistancesAnglesOrthogonality 195: 1..23000 195: # math: all tests are successful -193/229 Test #195: test_math_2 ...................... Passed 0.34 sec +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 48 (-13.369, -21.958, 16.625) (-13.356, -21.953, 16.629) ( 0.10, 0.02, 0.02) +185: bond (-18.943, -0.495, 4.460) (-18.930, -0.495, 4.461) ( 0.07, 0.00, 0.02) +185: angle ( 2.111, -25.347, 6.142) ( 2.111, -25.343, 6.145) ( 0.01, 0.02, 0.04) +185: torsion ( 2.357, 0.951, 10.106) ( 2.357, 0.952, 10.106) ( 0.00, 0.04, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.107, 2.933, -4.084) ( 1.107, 2.933, -4.084) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 49 ( 5.762, -15.925, 9.043) ( 5.768, -15.919, 9.052) ( 0.11, 0.04, 0.10) +185: bond ( 1.912, 1.900, 3.242) ( 1.915, 1.902, 3.250) ( 0.15, 0.15, 0.25) +185: angle (-32.893, -8.313, 24.245) (-32.891, -8.310, 24.246) ( 0.01, 0.04, 0.00) +185: torsion ( 0.587, 3.391, -2.331) ( 0.588, 3.391, -2.331) ( 0.03, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 36.156, -12.903, -16.113) ( 36.157, -12.903, -16.113) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 50 ( -1.794, 13.571, -14.957) ( -1.790, 13.584, -14.954) ( 0.22, 0.09, 0.02) +185: bond ( -5.047, 12.898, 0.979) ( -5.045, 12.910, 0.979) ( 0.04, 0.09, 0.01) +185: angle ( 6.345, 3.861, -18.227) ( 6.346, 3.862, -18.224) ( 0.03, 0.01, 0.01) +185: torsion ( -2.173, -0.796, -0.702) ( -2.172, -0.796, -0.702) ( 0.02, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -0.919, -2.393, 2.993) ( -0.919, -2.392, 2.993) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 51 ( 5.006, 11.117, -16.029) ( 5.019, 11.120, -16.025) ( 0.26, 0.02, 0.02) +185: bond ( 7.392, 0.592, -2.237) ( 7.405, 0.592, -2.236) ( 0.17, 0.01, 0.05) +185: angle (-10.078, 18.633, -28.438) (-10.078, 18.635, -28.435) ( 0.00, 0.01, 0.01) +185: torsion ( 0.198, 2.152, 1.225) ( 0.198, 2.152, 1.225) ( 0.00, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 7.494, -10.259, 13.421) ( 7.494, -10.259, 13.422) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 52 ( 0.874, 5.631, -19.225) ( 0.880, 5.637, -19.217) ( 0.47, 0.09, 0.05) +185: bond ( -6.958, -6.497, -10.205) ( -6.955, -6.494, -10.198) ( 0.05, 0.05, 0.07) +185: angle ( 6.830, 14.880, -14.137) ( 6.831, 14.882, -14.136) ( 0.02, 0.01, 0.01) +185: torsion ( 0.986, -0.661, -0.252) ( 0.986, -0.661, -0.252) ( 0.04, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.017, -2.090, 5.369) ( 0.017, -2.090, 5.369) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 53 (162.332, -31.360, 165.767) (162.312, -31.329, 165.841) ( 0.01, 0.10, 0.04) +185: bond ( 20.228, -169.925, 23.926) ( 20.227, -169.904, 23.926) ( 0.00, 0.01, 0.00) +185: angle ( 33.422, 5.569, 11.284) ( 33.427, 5.569, 11.285) ( 0.01, 0.00, 0.01) +185: torsion ( 11.888, -2.850, -30.292) ( 11.888, -2.850, -30.287) ( 0.01, 0.00, 0.01) +185: oop ( 0.236, -0.056, -0.599) ( 0.210, -0.050, -0.533) ( 0.62, 0.03, 3.94) +185: vdw ( 96.558, 135.903, 161.448) ( 96.559, 135.906, 161.451) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 54 ( 6.868, -11.480, 4.680) ( 6.872, -11.467, 4.683) ( 0.07, 0.11, 0.06) +185: bond ( -3.346, -9.614, -0.475) ( -3.344, -9.602, -0.475) ( 0.05, 0.13, 0.00) +185: angle ( 4.186, -1.551, 1.860) ( 4.189, -1.551, 1.862) ( 0.07, 0.02, 0.12) +185: torsion ( -0.343, 0.074, 0.922) ( -0.343, 0.074, 0.923) ( 0.00, 0.00, 0.05) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 6.371, -0.389, 2.373) ( 6.371, -0.389, 2.373) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 55 ( 3.014, 2.398, 11.667) ( 3.022, 2.404, 11.675) ( 0.24, 0.24, 0.06) +185: bond ( -6.207, 5.487, 6.557) ( -6.202, 5.491, 6.563) ( 0.08, 0.07, 0.08) +185: angle ( 0.093, -6.009, 5.115) ( 0.096, -6.008, 5.117) ( 0.02, 0.02, 0.03) +185: torsion ( -0.228, -0.987, 0.610) ( -0.228, -0.987, 0.610) ( 0.00, 0.05, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 9.356, 3.907, -0.615) ( 9.356, 3.907, -0.615) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 56 ( 10.342, -0.931, -8.154) ( 10.346, -0.927, -8.142) ( 0.04, 0.42, 0.15) +185: bond ( -0.146, 4.226, -9.796) ( -0.146, 4.229, -9.784) ( 0.00, 0.05, 0.12) +185: angle ( 3.610, -6.420, -2.828) ( 3.614, -6.418, -2.828) ( 0.10, 0.03, 0.01) +185: torsion ( 0.452, -2.813, -1.222) ( 0.452, -2.812, -1.222) ( 0.00, 0.02, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 6.425, 4.075, 5.692) ( 6.425, 4.075, 5.692) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 57 ( -6.624, -14.288, -2.175) ( -6.621, -14.278, -2.169) ( 0.05, 0.07, 0.31) +185: bond ( 0.989, -14.292, -9.940) ( 0.989, -14.283, -9.936) ( 0.01, 0.07, 0.05) +185: angle ( 8.783, 7.248, -9.549) ( 8.785, 7.249, -9.547) ( 0.03, 0.01, 0.02) +185: torsion ( -9.476, -9.922, 13.320) ( -9.476, -9.922, 13.320) ( 0.00, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -6.919, 2.677, 3.994) ( -6.919, 2.677, 3.994) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 58 ( 8.994, -1.935, -21.348) ( 9.005, -1.929, -21.345) ( 0.13, 0.30, 0.01) +185: bond ( 12.966, 7.217, -1.458) ( 12.977, 7.220, -1.458) ( 0.08, 0.05, 0.01) +185: angle ( 2.755, -7.423, -12.226) ( 2.756, -7.421, -12.223) ( 0.02, 0.03, 0.02) +185: torsion ( 2.153, -6.788, -14.449) ( 2.153, -6.787, -14.450) ( 0.00, 0.01, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -8.881, 5.059, 6.785) ( -8.881, 5.059, 6.785) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 59 ( -8.671, -11.979, -0.173) ( -8.660, -11.973, -0.169) ( 0.13, 0.05, 0.06) +185: bond (-16.832, -10.136, 1.712) (-16.822, -10.133, 1.713) ( 0.06, 0.04, 0.01) +185: angle ( 6.492, -9.808, 5.760) ( 6.493, -9.806, 5.763) ( 0.01, 0.02, 0.05) +185: torsion ( -0.020, -0.277, -1.833) ( -0.020, -0.276, -1.833) ( 0.00, 0.02, 0.02) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.689, 8.241, -5.813) ( 1.689, 8.241, -5.813) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 60 ( 0.581, -21.765, 10.171) ( 0.590, -21.757, 10.175) ( 0.53, 0.03, 0.04) +185: bond ( 15.609, -12.895, 6.060) ( 15.617, -12.890, 6.061) ( 0.05, 0.04, 0.02) +185: angle ( -5.964, -6.114, 2.360) ( -5.963, -6.113, 2.363) ( 0.02, 0.02, 0.12) +185: torsion ( -8.008, -7.854, 3.930) ( -8.008, -7.853, 3.930) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.057, 5.099, -2.180) ( -1.057, 5.099, -2.179) ( 0.00, 0.00, 0.01) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 61 ( 2.912, 13.405, 16.850) ( 2.914, 13.409, 16.863) ( 0.09, 0.03, 0.08) +185: bond ( -1.242, -3.976, 13.089) ( -1.242, -3.975, 13.101) ( 0.01, 0.03, 0.10) +185: angle ( -1.996, 20.852, 6.138) ( -1.994, 20.855, 6.138) ( 0.09, 0.01, 0.00) +185: torsion ( 5.685, -0.198, 0.479) ( 5.686, -0.198, 0.479) ( 0.01, 0.00, 0.00) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 0.465, -3.273, -2.855) ( 0.465, -3.273, -2.855) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 62 ( 0.638, 16.986, 4.348) ( 0.648, 16.991, 4.350) ( 0.67, 0.04, 0.06) +185: bond ( 10.808, 6.980, -0.988) ( 10.817, 6.984, -0.988) ( 0.09, 0.06, 0.01) +185: angle ( -6.882, 12.809, 15.223) ( -6.881, 12.811, 15.225) ( 0.01, 0.01, 0.01) +185: torsion ( -2.284, 2.981, -3.935) ( -2.284, 2.981, -3.935) ( 0.01, 0.01, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( -1.004, -5.785, -5.952) ( -1.004, -5.784, -5.952) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: 63 ( -5.490, 12.050, 9.477) ( -5.480, 12.057, 9.480) ( 0.17, 0.06, 0.04) +185: bond ( -8.767, 6.776, -2.293) ( -8.759, 6.781, -2.292) ( 0.10, 0.07, 0.03) +185: angle ( 5.404, 14.181, 21.304) ( 5.405, 14.183, 21.306) ( 0.02, 0.01, 0.01) +185: torsion ( -3.779, -3.434, 4.280) ( -3.778, -3.434, 4.281) ( 0.00, 0.00, 0.01) +185: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: vdw ( 1.652, -5.474, -13.815) ( 1.652, -5.474, -13.814) ( 0.00, 0.00, 0.00) +185: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +185: ok 36 # gradients +185: 1..36 +183: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) +183: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) +183: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) +183: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) +183: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) +183: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) +183: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) +183: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) +183: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) +183: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) +183: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) +183: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) +183: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) +183: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) +183: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) +183: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) +183: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) +183: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) +183: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) +183: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) +183: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) +183: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) +183: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) +183: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) +183: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) +192/229 Test #195: test_math_2 ...................... Passed 1.76 sec test 196 Start 196: test_math_3 @@ -134770,50 +136638,16 @@ 196: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 196: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 196: Test timeout computed to be: 1500 -183: 1 ( -0.184, -0.156, -0.178) ( -0.177, -0.152, -0.170) ( 0.15, 0.07, 0.14) -183: bond ( 12.215, -2.444, -2.026) ( 12.221, -2.440, -2.025) ( 0.05, 0.20, 0.04) -183: angle ( 1.031, 1.567, 0.419) ( 1.033, 1.568, 0.419) ( 0.17, 0.09, 0.01) -183: strbnd ( -0.276, 0.595, 0.200) ( -0.276, 0.595, 0.200) ( 0.00, 0.01, 0.00) -183: torsion ( 0.026, -0.060, 0.134) ( 0.026, -0.060, 0.135) ( 0.00, 0.00, 0.02) -183: oop ( -0.003, 0.011, -0.034) ( -0.003, 0.009, -0.028) ( 0.00, 0.00, 0.02) -183: vdw (-13.301, 0.238, 1.219) (-13.301, 0.238, 1.219) ( 0.00, 0.00, 0.00) -183: electro ( 0.124, -0.062, -0.090) ( 0.124, -0.062, -0.090) ( 0.00, 0.00, 0.00) -183: 2 ( 0.845, -0.251, 0.614) ( 0.850, -0.233, 0.583) ( 0.37, 0.45, 1.87) -183: bond ( 8.668, -9.202, -3.657) ( 8.674, -9.197, -3.657) ( 0.06, 0.06, 0.02) -183: angle ( 1.060, -2.236, -0.846) ( 1.061, -2.234, -0.846) ( 0.15, 0.07, 0.02) -183: strbnd ( -2.306, -0.145, 0.209) ( -2.306, -0.145, 0.209) ( 0.01, 0.00, 0.00) -183: torsion ( -0.009, -0.028, 0.128) ( -0.009, -0.028, 0.129) ( 0.00, 0.00, 0.02) -183: oop ( 0.014, -0.067, 0.198) ( 0.012, -0.056, 0.166) ( 0.00, 0.08, 0.65) -183: vdw ( -6.352, 11.522, 4.701) ( -6.352, 11.522, 4.701) ( 0.00, 0.00, 0.00) -183: electro ( -0.230, -0.094, -0.119) ( -0.230, -0.094, -0.119) ( 0.00, 0.00, 0.00) -183: 3 ( 0.073, 0.716, 1.596) ( 0.084, 0.707, 1.644) ( 0.08, 0.65, 3.02) -183: bond ( -6.462, -14.039, -4.598) ( -6.457, -14.034, -4.597) ( 0.08, 0.04, 0.02) -183: angle ( 4.729, 7.796, 2.474) ( 4.731, 7.798, 2.474) ( 0.04, 0.02, 0.01) -183: strbnd ( 3.737, -3.706, -1.522) ( 3.737, -3.707, -1.522) ( 0.00, 0.00, 0.00) -183: torsion ( 0.300, -2.114, 5.663) ( 0.300, -2.114, 5.664) ( 0.00, 0.01, 0.02) -183: oop ( -0.022, 0.095, -0.277) ( -0.019, 0.079, -0.231) ( 0.01, 0.15, 1.28) -183: vdw ( -2.173, 13.069, 0.311) ( -2.172, 13.069, 0.311) ( 0.01, 0.00, 0.00) -183: electro ( -0.037, -0.384, -0.455) ( -0.037, -0.384, -0.455) ( 0.00, 0.00, 0.00) -183: 4 ( -1.358, -0.473, -0.649) ( -1.353, -0.260, -0.780) ( 0.39, 10.03, 8.48) -183: bond ( -4.734, 2.347, 1.095) ( -4.729, 2.352, 1.096) ( 0.11, 0.20, 0.07) -183: angle (-10.062, -2.611, 4.140) (-10.060, -2.609, 4.140) ( 0.02, 0.07, 0.01) -183: strbnd ( 3.811, 0.602, 0.274) ( 3.811, 0.601, 0.274) ( 0.00, 0.01, 0.00) -183: torsion ( -0.109, 2.386, -1.969) ( -0.109, 2.387, -1.968) ( 0.00, 0.01, 0.06) -183: oop ( 0.013, -1.116, 0.755) ( 0.011, -0.910, 0.622) ( 0.00, 18.44, 10.07) -183: vdw ( 9.138, -2.304, -5.262) ( 9.139, -2.304, -5.262) ( 0.00, 0.00, 0.00) -183: electro ( 0.584, 0.223, 0.317) ( 0.584, 0.223, 0.317) ( 0.00, 0.00, 0.00) -183: 5 ( -0.945, -0.437, -0.547) ( -0.950, -0.380, -0.686) ( 0.41, 2.50, 7.61) -183: bond ( -9.877, 12.321, 6.024) ( -9.872, 12.326, 6.025) ( 0.05, 0.04, 0.01) -183: angle ( 0.777, -3.545, -1.191) ( 0.779, -3.544, -1.191) ( 0.13, 0.04, 0.02) -183: strbnd ( 3.218, 2.140, 0.609) ( 3.218, 2.140, 0.609) ( 0.01, 0.01, 0.00) -183: torsion ( 0.010, 0.739, -2.169) ( 0.010, 0.739, -2.168) ( 0.00, 0.01, 0.06) -183: oop ( 0.069, -0.304, 0.854) ( 0.058, -0.253, 0.713) ( 0.08, 1.53, 12.07) -183: vdw ( 4.433, -11.904, -4.594) ( 4.433, -11.904, -4.594) ( 0.00, 0.00, 0.00) -183: electro ( 0.425, 0.115, -0.080) ( 0.425, 0.115, -0.080) ( 0.00, 0.00, 0.00) -183: 6 ( 0.533, 0.106, -0.757) ( 0.541, 0.107, -0.740) ( 0.44, 0.00, 1.34) -183: bond ( 10.935, 11.123, 2.675) ( 10.940, 11.128, 2.676) ( 0.05, 0.04, 0.03) -183: angle ( -1.841, 0.246, 0.285) ( -1.839, 0.247, 0.285) ( 0.09, 0.04, 0.01) -183: strbnd ( -0.658, 0.437, 0.063) ( -0.658, 0.437, 0.063) ( 0.01, 0.01, 0.00) +193/229 Test #185: test_ffuff_1 ..................... Passed 10.90 sec +test 197 + Start 197: test_math_4 + +197: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "4" +197: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +197: Environment variables: +197: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +197: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +197: Test timeout computed to be: 1500 196: # math: repeating each test 1000 times 196: # Testing MMFF94 Force Field... 196: # math: entering testInversion @@ -135820,16 +137654,16 @@ 196: # math: passed testInversion 196: 1..1000 196: # math: all tests are successful -194/229 Test #196: test_math_3 ...................... Passed 0.06 sec -test 197 - Start 197: test_math_4 +194/229 Test #196: test_math_3 ...................... Passed 0.12 sec +test 198 + Start 198: test_mol_1 -197: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "math" "4" -197: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -197: Environment variables: -197: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -197: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -197: Test timeout computed to be: 1500 +198: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "mol" "1" +198: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +198: Environment variables: +198: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +198: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +198: Test timeout computed to be: 1500 197: # math: repeating each test 1000 times 197: # Testing MMFF94 Force Field... 197: # math: entering testEigenvalues @@ -151838,16 +153672,6 @@ 197: # math: passed testEigenvectors 197: 1..16000 197: # math: all tests are successful -195/229 Test #197: test_math_4 ...................... Passed 0.22 sec -test 198 - Start 198: test_mol_1 - -198: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "mol" "1" -198: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -198: Environment variables: -198: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -198: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -198: Test timeout computed to be: 1500 198: # Unit tests for OBMol 198: ok 1 198: ok 2 @@ -151868,7 +153692,52 @@ 198: ok 14 198: ok 15 0 198: 1..15 -196/229 Test #198: test_mol_1 ....................... Passed 0.25 sec +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) +183: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) +183: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) +183: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) +183: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) +183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) +183: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) +183: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) +183: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) +183: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) +183: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) +183: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) +183: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) +183: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) +183: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) +183: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) +183: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) +183: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) +183: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) +183: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) +183: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) +183: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) +183: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) +195/229 Test #197: test_math_4 ...................... Passed 1.34 sec test 199 Start 199: test_pdbreadfile_1 @@ -151878,61 +153747,7 @@ 199: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 199: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 199: Test timeout computed to be: 1500 -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) -181: bond ( 0.825, -11.920, -8.291) ( 0.825, -11.918, -8.290) ( 0.01, 0.02, 0.01) -181: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) -181: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) -181: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) -181: bond ( 12.173, 6.773, -1.368) ( 12.175, 6.774, -1.368) ( 0.02, 0.01, 0.01) -181: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) -181: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) -181: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) -181: bond (-12.830, -7.728, 1.306) (-12.828, -7.727, 1.306) ( 0.02, 0.01, 0.01) -181: angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) -181: strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) -181: torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.191, 2.279, -2.071) ( 0.191, 2.279, -2.071) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 60 ( 9.776, -8.215, 3.975) ( 9.777, -8.214, 3.976) ( 0.02, 0.02, 0.02) -181: bond ( 11.330, -9.354, 4.398) ( 11.332, -9.353, 4.398) ( 0.01, 0.01, 0.01) -181: angle ( -0.016, 0.054, 0.154) ( -0.015, 0.054, 0.155) ( 0.00, 0.00, 0.01) -181: strbnd ( -0.988, 0.483, -0.237) ( -0.988, 0.483, -0.237) ( 0.00, 0.00, 0.00) -181: torsion ( -0.315, -0.335, 0.099) ( -0.315, -0.335, 0.099) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.236, 0.937, -0.438) ( -0.236, 0.937, -0.438) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 61 ( -1.361, -1.860, 12.613) ( -1.360, -1.859, 12.616) ( 0.04, 0.04, 0.02) -181: bond ( -1.242, -3.974, 13.096) ( -1.242, -3.974, 13.099) ( 0.01, 0.01, 0.02) -181: angle ( -0.493, 2.159, 0.609) ( -0.492, 2.160, 0.609) ( 0.02, 0.02, 0.00) -181: strbnd ( 0.058, 0.509, -0.577) ( 0.058, 0.509, -0.577) ( 0.00, 0.00, 0.00) -181: torsion ( 0.242, -0.008, 0.020) ( 0.242, -0.008, 0.020) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.075, -0.546, -0.535) ( 0.075, -0.546, -0.535) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 62 ( 9.949, 7.205, -0.655) ( 9.951, 7.206, -0.654) ( 0.02, 0.02, 0.04) -181: bond ( 11.359, 7.334, -1.037) ( 11.361, 7.335, -1.037) ( 0.02, 0.01, 0.01) -181: angle ( -0.599, 1.148, 1.564) ( -0.599, 1.148, 1.564) ( 0.01, 0.03, 0.03) -199: # Unit tests for OBMol -199: ok 1 -199: ok 2! -199: ok 3! -199: ok 4! -199: ok 5! -199: ok 6! -199: ok 7! -199: ok 8! -199: 1..6 -197/229 Test #199: test_pdbreadfile_1 ............... Passed 0.30 sec +196/229 Test #198: test_mol_1 ....................... Passed 1.24 sec test 200 Start 200: test_pdbreadfile_2 @@ -151942,30 +153757,6 @@ 200: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 200: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 200: Test timeout computed to be: 1500 -181: strbnd ( -0.498, -0.036, 0.239) ( -0.498, -0.036, 0.239) ( 0.00, 0.00, 0.00) -181: torsion ( 0.089, -0.116, 0.153) ( 0.089, -0.116, 0.153) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( -0.402, -1.125, -1.573) ( -0.402, -1.125, -1.573) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: 63 ( -9.227, 7.918, -3.842) ( -9.225, 7.919, -3.841) ( 0.02, 0.02, 0.02) -181: bond (-10.234, 7.920, -2.677) (-10.232, 7.921, -2.677) ( 0.02, 0.01, 0.01) -181: angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) -181: strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) -181: torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) -181: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) -181: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -181: ok 36 # gradients -198/229 Test #181: test_ffmmff94_3 .................. Passed 93.08 sec -test 201 - Start 201: test_pdbreadfile_3 - -201: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "3" -201: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -201: Environment variables: -201: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -201: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -201: Test timeout computed to be: 1500 200: ============================== 200: *** Open Babel Warning in parseAtomRecord 200: WARNING: Problems reading a PDB file @@ -152130,7 +153921,27 @@ 200: ok 7! 200: ok 8! 200: 1..6 -199/229 Test #200: test_pdbreadfile_2 ............... Passed 0.29 sec +197/229 Test #200: test_pdbreadfile_2 ............... Passed 0.37 sec +test 201 + Start 201: test_pdbreadfile_3 + +201: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "pdbreadfile" "3" +201: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +201: Environment variables: +201: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +201: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +201: Test timeout computed to be: 1500 +199: # Unit tests for OBMol +199: ok 1 +199: ok 2! +199: ok 3! +199: ok 4! +199: ok 5! +199: ok 6! +199: ok 7! +199: ok 8! +199: 1..6 +198/229 Test #199: test_pdbreadfile_1 ............... Passed 0.48 sec test 202 Start 202: test_pdbreadfile_4 @@ -152140,51 +153951,6 @@ 202: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 202: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 202: Test timeout computed to be: 1500 -183: torsion ( -0.004, 0.151, -0.129) ( -0.004, 0.151, -0.128) ( 0.00, 0.00, 0.02) -183: oop ( -0.010, 0.040, -0.102) ( -0.008, 0.034, -0.087) ( 0.00, 0.03, 0.16) -183: vdw ( -7.809, -11.860, -3.494) ( -7.809, -11.860, -3.494) ( 0.00, 0.00, 0.00) -183: electro ( -0.081, -0.031, -0.054) ( -0.081, -0.031, -0.054) ( 0.00, 0.00, 0.00) -183: 7 ( 4.182, -0.110, -2.955) ( 4.161, -0.952, -2.296) ( 0.49, 9.24, 22.30) -183: bond ( -8.014, 7.203, 10.301) ( -8.008, 7.206, 10.304) ( 0.07, 0.04, 0.04) -183: angle ( 23.571, -6.002, -12.520) ( 23.573, -6.000, -12.519) ( 0.01, 0.02, 0.01) -183: strbnd ( -5.963, 1.001, 0.741) ( -5.964, 1.001, 0.741) ( 0.01, 0.02, 0.02) -183: torsion ( -2.504, -12.743, 5.344) ( -2.504, -12.742, 5.344) ( 0.00, 0.00, 0.01) -183: oop ( 0.288, 5.178, -4.155) ( 0.261, 4.331, -3.501) ( 0.80, 16.35, 15.74) -183: vdw ( -1.708, 5.497, -2.750) ( -1.708, 5.497, -2.750) ( 0.01, 0.00, 0.00) -183: electro ( -1.488, -0.244, 0.085) ( -1.488, -0.244, 0.085) ( 0.00, 0.00, 0.00) -183: 8 ( -1.923, 7.274, 9.287) ( -1.901, 8.167, 8.906) ( 1.12, 12.27, 4.10) -183: bond ( 7.906, 3.155, 6.283) ( 7.911, 3.158, 6.291) ( 0.07, 0.08, 0.13) -183: angle (-11.927, 11.968, 23.696) (-11.925, 11.969, 23.697) ( 0.02, 0.01, 0.01) -183: strbnd ( -0.172, -3.227, -7.634) ( -0.173, -3.227, -7.635) ( 0.02, 0.01, 0.01) -183: torsion ( -1.724, 6.797, -17.832) ( -1.724, 6.797, -17.832) ( 0.00, 0.01, 0.00) -183: oop ( -0.107, -5.155, 2.589) ( -0.093, -4.267, 2.199) ( 0.16, 17.23, 15.06) -183: vdw ( 4.239, -5.387, 2.000) ( 4.239, -5.387, 2.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.137, -0.875, 0.186) ( -0.137, -0.875, 0.186) ( 0.00, 0.00, 0.00) -183: 9 ( 6.140, -3.439, -4.350) ( 6.157, -3.721, -4.188) ( 0.27, 8.20, 3.73) -183: bond ( 6.677, -9.432, -17.814) ( 6.678, -9.430, -17.808) ( 0.01, 0.02, 0.03) -183: angle ( -3.223, -0.345, -1.026) ( -3.222, -0.345, -1.026) ( 0.03, 0.00, 0.01) -183: strbnd ( -3.032, 4.056, 7.810) ( -3.032, 4.056, 7.810) ( 0.01, 0.00, 0.00) -183: torsion ( -0.306, 6.009, -3.297) ( -0.306, 6.009, -3.297) ( 0.00, 0.00, 0.00) -183: oop ( -0.071, 1.455, -0.797) ( -0.056, 1.171, -0.641) ( 0.11, 19.52, 12.44) -183: vdw ( 7.280, -5.048, 11.866) ( 7.280, -5.048, 11.866) ( 0.00, 0.00, 0.00) -183: electro ( -1.185, -0.133, -1.092) ( -1.185, -0.133, -1.092) ( 0.00, 0.00, 0.00) -183: 10 ( 1.503, -0.193, 0.092) ( 1.469, -0.420, -0.248) ( 2.28, 4.37, 3.13) -183: bond ( 9.695, 23.920, -3.884) ( 9.701, 23.924, -3.884) ( 0.06, 0.02, 0.01) -183: angle (-15.143, -13.685, -10.389) (-15.141, -13.683, -10.388) ( 0.01, 0.01, 0.01) -183: strbnd ( 1.542, -11.914, 0.169) ( 1.542, -11.915, 0.169) ( 0.03, 0.01, 0.00) -183: torsion ( 1.960, -0.605, 10.880) ( 1.960, -0.605, 10.881) ( 0.00, 0.01, 0.01) -183: oop ( 0.202, 1.528, 1.715) ( 0.161, 1.295, 1.373) ( 0.83, 15.24, 19.96) -183: vdw ( 3.415, 0.682, 1.760) ( 3.415, 0.682, 1.760) ( 0.00, 0.01, 0.00) -183: electro ( -0.168, -0.118, -0.159) ( -0.168, -0.118, -0.159) ( 0.00, 0.00, 0.00) -183: 11 ( -3.382, 0.002, 1.664) ( -3.375, 0.163, 2.211) ( 0.21, 0.04, 32.88) -183: bond (-13.094, -5.115, -0.788) (-13.089, -5.111, -0.787) ( 0.04, 0.09, 0.05) -183: angle ( -2.503, 4.242, 11.159) ( -2.501, 4.244, 11.160) ( 0.09, 0.05, 0.00) -183: strbnd ( 10.155, 7.918, -0.812) ( 10.154, 7.917, -0.812) ( 0.01, 0.01, 0.01) -183: torsion ( 1.046, -1.903, -2.449) ( 1.046, -1.903, -2.448) ( 0.00, 0.00, 0.02) -183: oop ( -0.039, -0.779, -2.945) ( -0.038, -0.624, -2.400) ( 0.00, 12.08, 18.52) -183: vdw ( -0.018, -4.278, -1.767) ( -0.018, -4.278, -1.767) ( 0.00, 0.00, 0.00) -183: electro ( 1.070, -0.081, -0.735) ( 1.070, -0.081, -0.735) ( 0.00, 0.00, 0.00) -183: 12 ( -0.151, -0.223, -0.298) ( -0.144, -0.255, -0.423) ( 0.09, 0.71, 3.72) 201: # Unit tests for OBMol 201: ok 1 201: ok 2! @@ -152195,7 +153961,7 @@ 201: ok 7! 201: ok 8! 201: 1..6 -200/229 Test #201: test_pdbreadfile_3 ............... Passed 0.20 sec +199/229 Test #201: test_pdbreadfile_3 ............... Passed 0.45 sec test 203 Start 203: test_phmodel_1 @@ -152369,6 +154135,61 @@ 202: ok 7! 202: ok 8! 202: 1..6 +200/229 Test #202: test_pdbreadfile_4 ............... Passed 0.54 sec +test 204 + Start 204: test_residue_1 + +204: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "residue" "1" +204: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +204: Environment variables: +204: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +204: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +204: Test timeout computed to be: 1500 +183: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) +183: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) +183: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) +183: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) +183: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) +183: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) +183: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) +183: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) +183: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) +183: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) +183: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) +183: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) +183: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) +183: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) +183: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) +183: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) +183: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) +183: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) +183: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) +183: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) +183: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) +183: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) +183: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) 203: # Asp 203: #pH = 1.0 : [NH3+]C(CC(=O)O)C(=O)O 203: ok 1 @@ -152379,16 +154200,45 @@ 203: #pH = 13.0 : NC(CC(=O)[O-])C(=O)[O-] 203: ok 4 203: # Glu -201/229 Test #202: test_pdbreadfile_4 ............... Passed 0.29 sec -test 204 - Start 204: test_residue_1 - -204: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "residue" "1" -204: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -204: Environment variables: -204: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -204: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -204: Test timeout computed to be: 1500 +204: # Unit tests for OBResidue +204: ok 1 +204: ok 2 +204: ok 3 +204: ok 4 # ALA +204: ok 5 # ARG +204: ok 6 # ASN +204: ok 7 # ASP +204: ok 8 # CYS +204: ok 9 # GLU +204: ok 10 # GLN +204: ok 11 # GLY +204: ok 12 # HIS +204: ok 13 # ILE +204: ok 14 # LEU +204: ok 15 # LYS +204: ok 16 # MET +204: ok 17 # PHE +204: ok 18 # PRO +204: ok 19 # SER +204: ok 20 # THR +204: ok 21 # TRP +204: ok 22 # TYR +204: ok 23 # VAL +204: ok 24 # A +204: ok 25 # C +204: ok 26 # G +204: ok 27 # T +204: ok 28 # U +204: ============================== +204: *** Open Babel Warning in ParseSmiles +204: Failed to kekulize aromatic SMILES +204: +204: ok 29 # found ligand, not residue c1ccccc1 +204: ok 30 # found ligand, not residue c1cccn[H]1 +204: ok 31 # found ligand, not residue CC(=O)CCN +204: ok 32 # ALA VAL +204: ok 33 # CYS LEU +204: 1..33 203: #pH = 1.0 : [NH3+]C(CCC(=O)O)C(=O)O 203: ok 5 203: #pH = 4.15 : [NH3+]C(CCC(=O)[O-])C(=O)[O-] @@ -152423,6 +154273,16 @@ 203: #pH = 13.0 : NC(Cc1ccc([O-])cc1)C(=O)[O-] 203: ok 18 203: # Arg +201/229 Test #204: test_residue_1 ................... Passed 0.43 sec +test 205 + Start 205: test_ringtest_1 + +205: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ringtest" "1" +205: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +205: Environment variables: +205: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +205: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +205: Test timeout computed to be: 1500 203: #pH = 1.0 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)O 203: ok 19 203: #pH = 7.4 : [NH3+]C(CCCNC(=[NH2+])N)C(=O)[O-] @@ -152439,30 +154299,18 @@ 203: #pH = 13.0 : NCC(=O)NCC(=O)[O-] 203: ok 25 203: 1..25 -202/229 Test #203: test_phmodel_1 ................... Passed 0.22 sec -test 205 - Start 205: test_ringtest_1 +202/229 Test #203: test_phmodel_1 ................... Passed 0.65 sec +test 206 + Start 206: test_smartstest_1 -205: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "ringtest" "1" -205: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -205: Environment variables: -205: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -205: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -205: Test timeout computed to be: 1500 +206: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartstest" "1" +206: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +206: Environment variables: +206: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +206: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +206: Test timeout computed to be: 1500 205: # Testing ring perception... -204: # Unit tests for OBResidue -204: ok 1 -204: ok 2 -204: ok 3 -204: ok 4 # ALA -204: ok 5 # ARG -204: ok 6 # ASN -204: ok 7 # ASP -204: ok 8 # CYS -204: ok 9 # GLU -204: ok 10 # GLN -204: ok 11 # GLY -204: ok 12 # HIS +206: 205: ok 1 # correct ring bond data 205: ok 2 # correct ring bond data 205: ok 3 # correct ring bond data @@ -154299,13 +156147,6 @@ 205: ok 1834 # correct ring bond data 205: ok 1835 # correct ring bond data 205: ok 1836 # correct ring bond data -204: ok 13 # ILE -204: ok 14 # LEU -204: ok 15 # LYS -204: ok 16 # MET -204: ok 17 # PHE -204: ok 18 # PRO -204: ok 19 # SER 205: ok 1837 # correct ring bond data 205: ok 1838 # correct ring bond data 205: ok 1839 # correct ring bond data @@ -156368,15 +158209,6 @@ 205: ok 3896 # correct SSSR count 205: ok 3897 # ring membership passed 205: ok 3898 # correct SSSR count -204: ok 20 # THR -204: ok 21 # TRP -204: ok 22 # TYR -204: ok 23 # VAL -204: ok 24 # A -204: ok 25 # C -204: ok 26 # G -204: ok 27 # T -204: ok 28 # U 205: ok 3899 # ring membership passed 205: ok 3900 # correct SSSR count 205: ok 3901 # ring membership passed @@ -161272,16 +163104,6 @@ 205: ok 8791 # correct ring bond data 205: ok 8792 # correct ring bond data 205: ok 8793 # correct ring bond data -204: ============================== -204: *** Open Babel Warning in ParseSmiles -204: Failed to kekulize aromatic SMILES -204: -204: ok 29 # found ligand, not residue c1ccccc1 -204: ok 30 # found ligand, not residue c1cccn[H]1 -204: ok 31 # found ligand, not residue CC(=O)CCN -204: ok 32 # ALA VAL -204: ok 33 # CYS LEU -204: 1..33 205: ok 8794 # correct ring bond data 205: ok 8795 # correct ring bond data 205: ok 8796 # correct ring bond data @@ -161797,16 +163619,6 @@ 205: ok 9306 # correct SSSR count 205: ok 9307 # ring membership passed 205: ok 9308 # correct SSSR count -203/229 Test #204: test_residue_1 ................... Passed 0.28 sec -test 206 - Start 206: test_smartstest_1 - -206: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smartstest" "1" -206: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -206: Environment variables: -206: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -206: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -206: Test timeout computed to be: 1500 205: ok 9309 # ring membership passed 205: ok 9310 # correct SSSR count 205: ok 9311 # ring membership passed @@ -168183,8 +169995,325 @@ 205: ok 15682 # correct SSSR count 205: ok 15683 # ring membership passed 205: 1..15683 -206: -204/229 Test #205: test_ringtest_1 .................. Passed 0.34 sec +206: # Testing SMARTS... +206: ok 1 # molecule passed tests +206: ok 2 # molecule passed tests +206: ok 3 # molecule passed tests +206: ok 4 # molecule passed tests +206: ok 5 # molecule passed tests +206: ok 6 # molecule passed tests +206: ok 7 # molecule passed tests +206: ok 8 # molecule passed tests +206: ok 9 # molecule passed tests +206: ok 10 # molecule passed tests +206: ok 11 # molecule passed tests +206: ok 12 # molecule passed tests +206: ok 13 # molecule passed tests +206: ok 14 # molecule passed tests +206: ok 15 # molecule passed tests +206: ok 16 # molecule passed tests +206: ok 17 # molecule passed tests +206: ok 18 # molecule passed tests +206: ok 19 # molecule passed tests +206: ok 20 # molecule passed tests +206: ok 21 # molecule passed tests +206: ok 22 # molecule passed tests +206: ok 23 # molecule passed tests +206: ok 24 # molecule passed tests +206: ok 25 # molecule passed tests +206: ok 26 # molecule passed tests +206: ok 27 # molecule passed tests +206: ok 28 # molecule passed tests +206: ok 29 # molecule passed tests +206: ok 30 # molecule passed tests +206: ok 31 # molecule passed tests +206: ok 32 # molecule passed tests +206: ok 33 # molecule passed tests +206: ok 34 # molecule passed tests +206: ok 35 # molecule passed tests +206: ok 36 # molecule passed tests +206: ok 37 # molecule passed tests +206: ok 38 # molecule passed tests +206: ok 39 # molecule passed tests +206: ok 40 # molecule passed tests +206: ok 41 # molecule passed tests +206: ok 42 # molecule passed tests +206: ok 43 # molecule passed tests +206: ok 44 # molecule passed tests +206: ok 45 # molecule passed tests +206: ok 46 # molecule passed tests +206: ok 47 # molecule passed tests +206: ok 48 # molecule passed tests +206: ok 49 # molecule passed tests +206: ok 50 # molecule passed tests +206: ok 51 # molecule passed tests +206: ok 52 # molecule passed tests +206: ok 53 # molecule passed tests +206: ok 54 # molecule passed tests +206: ok 55 # molecule passed tests +206: ok 56 # molecule passed tests +206: ok 57 # molecule passed tests +206: ok 58 # molecule passed tests +206: ok 59 # molecule passed tests +206: ok 60 # molecule passed tests +206: ok 61 # molecule passed tests +206: ok 62 # molecule passed tests +206: ok 63 # molecule passed tests +206: ok 64 # molecule passed tests +206: ok 65 # molecule passed tests +206: ok 66 # molecule passed tests +206: ok 67 # molecule passed tests +206: ok 68 # molecule passed tests +206: ok 69 # molecule passed tests +206: ok 70 # molecule passed tests +206: ok 71 # molecule passed tests +206: ok 72 # molecule passed tests +206: ok 73 # molecule passed tests +206: ok 74 # molecule passed tests +206: ok 75 # molecule passed tests +206: ok 76 # molecule passed tests +206: ok 77 # molecule passed tests +206: ok 78 # molecule passed tests +206: ok 79 # molecule passed tests +206: ok 80 # molecule passed tests +206: ok 81 # molecule passed tests +206: ok 82 # molecule passed tests +206: ok 83 # molecule passed tests +206: ok 84 # molecule passed tests +206: ok 85 # molecule passed tests +206: ok 86 # molecule passed tests +206: ok 87 # molecule passed tests +206: ok 88 # molecule passed tests +206: ok 89 # molecule passed tests +206: ok 90 # molecule passed tests +206: ok 91 # molecule passed tests +206: ok 92 # molecule passed tests +206: ok 93 # molecule passed tests +206: ok 94 # molecule passed tests +206: ok 95 # molecule passed tests +206: ok 96 # molecule passed tests +206: ok 97 # molecule passed tests +206: ok 98 # molecule passed tests +206: ok 99 # molecule passed tests +206: ok 100 # molecule passed tests +206: ok 101 # molecule passed tests +206: ok 102 # molecule passed tests +206: ok 103 # molecule passed tests +206: ok 104 # molecule passed tests +206: ok 105 # molecule passed tests +206: ok 106 # molecule passed tests +206: ok 107 # molecule passed tests +206: ok 108 # molecule passed tests +206: ok 109 # molecule passed tests +206: ok 110 # molecule passed tests +206: ok 111 # molecule passed tests +206: ok 112 # molecule passed tests +206: ok 113 # molecule passed tests +206: ok 114 # molecule passed tests +206: ok 115 # molecule passed tests +206: ok 116 # molecule passed tests +206: ok 117 # molecule passed tests +206: ok 118 # molecule passed tests +206: ok 119 # molecule passed tests +206: ok 120 # molecule passed tests +206: ok 121 # molecule passed tests +206: ok 122 # molecule passed tests +206: ok 123 # molecule passed tests +206: ok 124 # molecule passed tests +206: ok 125 # molecule passed tests +206: ok 126 # molecule passed tests +206: ok 127 # molecule passed tests +206: ok 128 # molecule passed tests +206: ok 129 # molecule passed tests +206: ok 130 # molecule passed tests +206: ok 131 # molecule passed tests +206: ok 132 # molecule passed tests +206: ok 133 # molecule passed tests +206: ok 134 # molecule passed tests +206: ok 135 # molecule passed tests +206: ok 136 # molecule passed tests +206: ok 137 # molecule passed tests +206: ok 138 # molecule passed tests +206: ok 139 # molecule passed tests +206: ok 140 # molecule passed tests +206: ok 141 # molecule passed tests +206: ok 142 # molecule passed tests +206: ok 143 # molecule passed tests +206: ok 144 # molecule passed tests +206: ok 145 # molecule passed tests +206: ok 146 # molecule passed tests +206: ok 147 # molecule passed tests +206: ok 148 # molecule passed tests +206: ok 149 # molecule passed tests +206: ok 150 # molecule passed tests +206: ok 151 # molecule passed tests +206: ok 152 # molecule passed tests +206: ok 153 # molecule passed tests +206: ok 154 # molecule passed tests +206: ok 155 # molecule passed tests +206: ok 156 # molecule passed tests +206: ok 157 # molecule passed tests +206: ok 158 # molecule passed tests +206: ok 159 # molecule passed tests +206: ok 160 # molecule passed tests +206: ok 161 # molecule passed tests +206: ok 162 # molecule passed tests +206: ok 163 # molecule passed tests +206: ok 164 # molecule passed tests +206: ok 165 # molecule passed tests +206: ok 166 # molecule passed tests +206: ok 167 # molecule passed tests +206: ok 168 # molecule passed tests +206: ok 169 # molecule passed tests +206: ok 170 # molecule passed tests +206: ok 171 # molecule passed tests +206: ok 172 # molecule passed tests +206: ok 173 # molecule passed tests +206: ok 174 # molecule passed tests +206: ok 175 # molecule passed tests +206: ok 176 # molecule passed tests +206: ok 177 # molecule passed tests +206: ok 178 # molecule passed tests +206: ok 179 # molecule passed tests +206: ok 180 # molecule passed tests +206: ok 181 # molecule passed tests +206: ok 182 # molecule passed tests +206: ok 183 # molecule passed tests +206: ok 184 # molecule passed tests +206: ok 185 # molecule passed tests +206: ok 186 # molecule passed tests +206: ok 187 # molecule passed tests +206: ok 188 # molecule passed tests +206: ok 189 # molecule passed tests +206: ok 190 # molecule passed tests +206: ok 191 # molecule passed tests +206: ok 192 # molecule passed tests +206: ok 193 # molecule passed tests +206: ok 194 # molecule passed tests +206: ok 195 # molecule passed tests +206: ok 196 # molecule passed tests +206: ok 197 # molecule passed tests +206: ok 198 # molecule passed tests +206: ok 199 # molecule passed tests +206: ok 200 # molecule passed tests +206: ok 201 # molecule passed tests +206: ok 202 # molecule passed tests +206: ok 203 # molecule passed tests +206: ok 204 # molecule passed tests +206: ok 205 # molecule passed tests +206: ok 206 # molecule passed tests +206: ok 207 # molecule passed tests +206: ok 208 # molecule passed tests +206: ok 209 # molecule passed tests +206: ok 210 # molecule passed tests +206: ok 211 # molecule passed tests +206: ok 212 # molecule passed tests +206: ok 213 # molecule passed tests +206: ok 214 # molecule passed tests +206: ok 215 # molecule passed tests +206: ok 216 # molecule passed tests +206: ok 217 # molecule passed tests +206: ok 218 # molecule passed tests +206: ok 219 # molecule passed tests +206: ok 220 # molecule passed tests +206: ok 221 # molecule passed tests +206: ok 222 # molecule passed tests +206: ok 223 # molecule passed tests +206: ok 224 # molecule passed tests +206: ok 225 # molecule passed tests +206: ok 226 # molecule passed tests +206: ok 227 # molecule passed tests +206: ok 228 # molecule passed tests +206: ok 229 # molecule passed tests +206: ok 230 # molecule passed tests +206: ok 231 # molecule passed tests +206: ok 232 # molecule passed tests +206: ok 233 # molecule passed tests +206: ok 234 # molecule passed tests +206: ok 235 # molecule passed tests +206: ok 236 # molecule passed tests +206: ok 237 # molecule passed tests +206: ok 238 # molecule passed tests +206: ok 239 # molecule passed tests +206: ok 240 # molecule passed tests +206: ok 241 # molecule passed tests +206: ok 242 # molecule passed tests +206: ok 243 # molecule passed tests +206: ok 244 # molecule passed tests +206: ok 245 # molecule passed tests +206: ok 246 # molecule passed tests +206: ok 247 # molecule passed tests +206: ok 248 # molecule passed tests +206: ok 249 # molecule passed tests +206: ok 250 # molecule passed tests +206: ok 251 # molecule passed tests +206: ok 252 # molecule passed tests +206: ok 253 # molecule passed tests +206: ok 254 # molecule passed tests +206: ok 255 # molecule passed tests +206: ok 256 # molecule passed tests +206: ok 257 # molecule passed tests +206: ok 258 # molecule passed tests +206: ok 259 # molecule passed tests +206: ok 260 # molecule passed tests +206: ok 261 # molecule passed tests +206: ok 262 # molecule passed tests +206: ok 263 # molecule passed tests +206: ok 264 # molecule passed tests +206: ok 265 # molecule passed tests +206: ok 266 # molecule passed tests +206: ok 267 # molecule passed tests +206: ok 268 # molecule passed tests +206: ok 269 # molecule passed tests +206: ok 270 # molecule passed tests +206: ok 271 # molecule passed tests +206: ok 272 # molecule passed tests +206: 1..272 +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) +183: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) +183: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) +183: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) +183: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) +183: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) +183: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) +183: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) +183: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) +183: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) +183: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) +183: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) +183: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) +183: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) +183: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) +183: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) +183: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) +183: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) +183: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) +183: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) +183: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) +183: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) +183: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) +203/229 Test #205: test_ringtest_1 .................. Passed 2.11 sec test 207 Start 207: test_smartsparse_1 @@ -168194,6 +170323,16 @@ 207: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data 207: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: 207: Test timeout computed to be: 1500 +204/229 Test #206: test_smartstest_1 ................ Passed 2.11 sec +test 208 + Start 208: test_smilesmatch_1 + +208: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilesmatch" "1" +208: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +208: Environment variables: +208: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +208: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +208: Test timeout computed to be: 1500 207: # Testing SMARTS Parsing... 207: ok 1 207: ok 2 @@ -168425,61 +170564,58 @@ 207: ok 228 207: 1..228 205/229 Test #207: test_smartsparse_1 ............... Passed 0.07 sec -test 208 - Start 208: test_smilesmatch_1 +test 209 + Start 209: test_unitcell_1 -208: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "smilesmatch" "1" -208: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -208: Environment variables: -208: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -208: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -208: Test timeout computed to be: 1500 +209: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "unitcell" "1" +209: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +209: Environment variables: +209: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +209: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +209: Test timeout computed to be: 1500 208: -183: bond ( -6.964, 10.847, -2.041) ( -6.957, 10.853, -2.041) ( 0.09, 0.05, 0.02) -183: angle ( 3.466, -18.735, 1.444) ( 3.468, -18.732, 1.444) ( 0.06, 0.01, 0.03) -183: strbnd ( 5.241, 10.045, -1.635) ( 5.240, 10.043, -1.635) ( 0.02, 0.01, 0.00) -183: torsion ( -0.277, -0.199, 0.243) ( -0.277, -0.199, 0.244) ( 0.00, 0.00, 0.02) -183: oop ( -0.002, 0.243, 0.879) ( -0.003, 0.205, 0.753) ( 0.00, 0.94, 11.08) -183: vdw ( -1.680, -2.461, 0.754) ( -1.680, -2.461, 0.754) ( 0.00, 0.00, 0.00) -183: electro ( 0.066, 0.037, 0.059) ( 0.066, 0.037, 0.059) ( 0.00, 0.00, 0.00) -183: 13 ( -0.934, 4.770, 0.246) ( -0.930, 4.786, 0.303) ( 0.38, 0.34, 1.41) -183: bond ( -0.615, 7.046, -1.142) ( -0.607, 7.052, -1.141) ( 0.46, 0.08, 0.02) -183: angle ( 9.671, -9.830, 1.897) ( 9.673, -9.828, 1.897) ( 0.02, 0.02, 0.00) -183: strbnd ( 1.450, -2.787, 0.428) ( 1.450, -2.788, 0.428) ( 0.05, 0.05, 0.00) -183: torsion ( -0.027, 0.521, -1.869) ( -0.027, 0.521, -1.868) ( 0.00, 0.00, 0.05) -183: oop ( 0.024, -0.050, -0.214) ( 0.019, -0.041, -0.158) ( 0.01, 0.05, 1.20) -183: vdw (-11.109, 9.890, 1.556) (-11.109, 9.890, 1.556) ( 0.00, 0.00, 0.00) -183: electro ( -0.327, -0.020, -0.411) ( -0.327, -0.020, -0.411) ( 0.00, 0.00, 0.00) -183: 14 ( 6.423, -5.117, 0.699) ( 6.432, -5.100, 0.728) ( 0.14, 0.33, 2.05) -183: bond (-12.462, -21.961, 0.624) (-12.457, -21.955, 0.624) ( 0.04, 0.02, 0.01) -183: angle ( 21.478, 16.756, -1.059) ( 21.481, 16.758, -1.059) ( 0.01, 0.01, 0.00) -183: strbnd ( -5.263, -1.582, -0.270) ( -5.263, -1.582, -0.270) ( 0.01, 0.03, 0.00) -183: torsion ( -0.035, -0.626, 1.222) ( -0.035, -0.626, 1.223) ( 0.00, 0.00, 0.11) -183: oop ( 0.004, -0.049, -0.081) ( 0.005, -0.039, -0.053) ( 0.00, 0.05, 0.23) -183: vdw ( 2.604, 2.443, 0.387) ( 2.604, 2.443, 0.387) ( 0.00, 0.00, 0.00) -183: electro ( 0.097, -0.098, -0.124) ( 0.097, -0.098, -0.124) ( 0.00, 0.00, 0.00) -183: 15 ( -5.131, 0.618, -0.838) ( -5.081, 0.621, -0.540) ( 0.97, 0.16, 24.88) -183: bond ( 11.061, 5.919, -3.067) ( 11.066, 5.923, -3.067) ( 0.04, 0.08, 0.01) -183: angle (-12.299, -15.141, -0.481) (-12.297, -15.140, -0.481) ( 0.02, 0.01, 0.00) -183: strbnd ( -3.290, 0.620, 0.718) ( -3.290, 0.620, 0.718) ( 0.00, 0.01, 0.00) -183: torsion ( -0.712, -0.073, 3.004) ( -0.712, -0.073, 3.005) ( 0.00, 0.00, 0.05) -183: oop ( -0.261, 0.034, -1.913) ( -0.218, 0.030, -1.617) ( 1.11, 0.01, 15.44) -183: vdw ( 0.370, 9.262, 0.830) ( 0.370, 9.262, 0.830) ( 0.00, 0.00, 0.00) -183: electro ( 0.001, -0.002, 0.071) ( 0.001, -0.002, 0.071) ( 0.00, 0.00, 0.00) -183: 16 ( -0.060, 0.192, 1.754) ( -0.067, 0.202, 1.620) ( 0.04, 0.20, 7.61) -183: bond ( 14.452, -16.403, -3.890) ( 14.458, -16.398, -3.890) ( 0.04, 0.03, 0.01) -183: angle (-10.953, 5.321, 1.176) (-10.951, 5.322, 1.176) ( 0.02, 0.03, 0.00) -183: strbnd ( 6.693, 8.480, -0.639) ( 6.693, 8.479, -0.639) ( 0.00, 0.00, 0.00) -183: torsion ( 0.233, -0.130, 1.677) ( 0.233, -0.130, 1.679) ( 0.00, 0.00, 0.08) -183: oop ( 0.089, -0.027, 0.816) ( 0.074, -0.024, 0.681) ( 0.13, 0.01, 11.01) -183: vdw (-10.495, 2.954, 2.887) (-10.495, 2.954, 2.887) ( 0.00, 0.01, 0.00) -183: electro ( -0.079, -0.002, -0.273) ( -0.079, -0.002, -0.273) ( 0.00, 0.00, 0.00) -183: 17 ( -0.394, 0.572, 1.427) ( -0.386, 0.578, 1.432) ( 0.31, 0.35, 0.35) -183: bond ( 11.943, 13.623, 0.244) ( 11.949, 13.628, 0.244) ( 0.05, 0.04, 0.01) -183: angle ( 1.276, -3.469, -0.726) ( 1.277, -3.467, -0.726) ( 0.13, 0.05, 0.00) -183: strbnd ( 0.726, -3.329, -0.300) ( 0.726, -3.330, -0.300) ( 0.01, 0.01, 0.00) -183: torsion ( 0.227, -0.156, 1.421) ( 0.227, -0.156, 1.422) ( 0.00, 0.00, 0.09) -183: oop ( -0.004, 0.002, -0.021) ( -0.003, 0.002, -0.018) ( 0.00, 0.00, 0.01) +209: # Testing unit cell transformations ... +209: 1..12 +209: ok 1 # a distance +209: ok 2 # b distance +209: ok 3 # c distance +209: ok 4 # alpha angle +209: ok 5 # beta angle +209: ok 6 # gamma angle +209: ok 7 # a distance +209: ok 8 # b distance +209: ok 9 # c distance +209: ok 10 # a angle +209: ok 11 # beta angle +209: ok 12 # gamma angle +209: # Testing unit cell coordinate functions ... +209: 13..24 +209: ok 13 # wrapped cartesian x +209: ok 14 # wrapped cartesian y +209: ok 15 # wrapped cartesian z +209: ok 16 # wrapped fractional x +209: ok 17 # wrapped fractional y +209: ok 18 # wrapped fractional z +209: ok 19 # cart2frac x +209: ok 20 # cart2frac y +209: ok 21 # cart2frac z +209: ok 22 # frac2cart x +209: ok 23 # frac2cart y +209: ok 24 # frac2cart z +209: # cell volume 45.64 +209: # lattice type 2 +209: # cell volume 45.64 +209: # lattice type 2 +206/229 Test #209: test_unitcell_1 .................. Passed 0.07 sec +test 210 + Start 210: test_cmlreadfile_1 + +210: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cmlreadfile" "1" +210: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +210: Environment variables: +210: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data +210: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: +210: Test timeout computed to be: 1500 208: # Testing SMILES self-matching using SMARTS... 208: ok 1 # SMARTS matched the SMILES molecule 208: ok 2 # SMARTS matched the SMILES molecule @@ -168575,332 +170711,6 @@ 208: ok 92 # SMARTS matched the SMILES molecule 208: ok 93 # SMARTS matched the SMILES molecule 208: ok 94 # SMARTS matched the SMILES molecule -206: # Testing SMARTS... -206: ok 1 # molecule passed tests -206: ok 2 # molecule passed tests -206: ok 3 # molecule passed tests -206: ok 4 # molecule passed tests -206: ok 5 # molecule passed tests -206: ok 6 # molecule passed tests -206: ok 7 # molecule passed tests -206: ok 8 # molecule passed tests -206: ok 9 # molecule passed tests -206: ok 10 # molecule passed tests -206: ok 11 # molecule passed tests -206: ok 12 # molecule passed tests -206: ok 13 # molecule passed tests -206: ok 14 # molecule passed tests -206: ok 15 # molecule passed tests -206: ok 16 # molecule passed tests -206: ok 17 # molecule passed tests -206: ok 18 # molecule passed tests -206: ok 19 # molecule passed tests -206: ok 20 # molecule passed tests -206: ok 21 # molecule passed tests -206: ok 22 # molecule passed tests -206: ok 23 # molecule passed tests -206: ok 24 # molecule passed tests -206: ok 25 # molecule passed tests -206: ok 26 # molecule passed tests -206: ok 27 # molecule passed tests -206: ok 28 # molecule passed tests -206: ok 29 # molecule passed tests -206: ok 30 # molecule passed tests -206: ok 31 # molecule passed tests -206: ok 32 # molecule passed tests -206: ok 33 # molecule passed tests -206: ok 34 # molecule passed tests -206: ok 35 # molecule passed tests -206: ok 36 # molecule passed tests -206: ok 37 # molecule passed tests -206: ok 38 # molecule passed tests -206: ok 39 # molecule passed tests -206: ok 40 # molecule passed tests -206: ok 41 # molecule passed tests -206: ok 42 # molecule passed tests -206: ok 43 # molecule passed tests -206: ok 44 # molecule passed tests -206: ok 45 # molecule passed tests -206: ok 46 # molecule passed tests -206: ok 47 # molecule passed tests -206: ok 48 # molecule passed tests -206: ok 49 # molecule passed tests -206: ok 50 # molecule passed tests -206: ok 51 # molecule passed tests -206: ok 52 # molecule passed tests -206: ok 53 # molecule passed tests -206: ok 54 # molecule passed tests -206: ok 55 # molecule passed tests -206: ok 56 # molecule passed tests -206: ok 57 # molecule passed tests -206: ok 58 # molecule passed tests -206: ok 59 # molecule passed tests -206: ok 60 # molecule passed tests -206: ok 61 # molecule passed tests -206: ok 62 # molecule passed tests -206: ok 63 # molecule passed tests -206: ok 64 # molecule passed tests -206: ok 65 # molecule passed tests -206: ok 66 # molecule passed tests -206: ok 67 # molecule passed tests -206: ok 68 # molecule passed tests -206: ok 69 # molecule passed tests -206: ok 70 # molecule passed tests -206: ok 71 # molecule passed tests -206: ok 72 # molecule passed tests -206: ok 73 # molecule passed tests -206: ok 74 # molecule passed tests -206: ok 75 # molecule passed tests -206: ok 76 # molecule passed tests -206: ok 77 # molecule passed tests -206: ok 78 # molecule passed tests -206: ok 79 # molecule passed tests -206: ok 80 # molecule passed tests -206: ok 81 # molecule passed tests -206: ok 82 # molecule passed tests -206: ok 83 # molecule passed tests -206: ok 84 # molecule passed tests -206: ok 85 # molecule passed tests -206: ok 86 # molecule passed tests -206: ok 87 # molecule passed tests -206: ok 88 # molecule passed tests -206: ok 89 # molecule passed tests -206: ok 90 # molecule passed tests -206: ok 91 # molecule passed tests -206: ok 92 # molecule passed tests -206: ok 93 # molecule passed tests -206: ok 94 # molecule passed tests -206: ok 95 # molecule passed tests -206: ok 96 # molecule passed tests -206: ok 97 # molecule passed tests -206: ok 98 # molecule passed tests -206: ok 99 # molecule passed tests -206: ok 100 # molecule passed tests -206: ok 101 # molecule passed tests -206: ok 102 # molecule passed tests -206: ok 103 # molecule passed tests -206: ok 104 # molecule passed tests -206: ok 105 # molecule passed tests -206: ok 106 # molecule passed tests -206: ok 107 # molecule passed tests -206: ok 108 # molecule passed tests -206: ok 109 # molecule passed tests -206: ok 110 # molecule passed tests -206: ok 111 # molecule passed tests -206: ok 112 # molecule passed tests -206: ok 113 # molecule passed tests -206: ok 114 # molecule passed tests -206: ok 115 # molecule passed tests -206: ok 116 # molecule passed tests -206: ok 117 # molecule passed tests -206: ok 118 # molecule passed tests -206: ok 119 # molecule passed tests -206: ok 120 # molecule passed tests -206: ok 121 # molecule passed tests -206: ok 122 # molecule passed tests -206: ok 123 # molecule passed tests -206: ok 124 # molecule passed tests -206: ok 125 # molecule passed tests -206: ok 126 # molecule passed tests -206: ok 127 # molecule passed tests -206: ok 128 # molecule passed tests -206: ok 129 # molecule passed tests -206: ok 130 # molecule passed tests -206: ok 131 # molecule passed tests -206: ok 132 # molecule passed tests -206: ok 133 # molecule passed tests -206: ok 134 # molecule passed tests -206: ok 135 # molecule passed tests -206: ok 136 # molecule passed tests -206: ok 137 # molecule passed tests -206: ok 138 # molecule passed tests -206: ok 139 # molecule passed tests -206: ok 140 # molecule passed tests -206: ok 141 # molecule passed tests -206: ok 142 # molecule passed tests -206: ok 143 # molecule passed tests -206: ok 144 # molecule passed tests -206: ok 145 # molecule passed tests -206: ok 146 # molecule passed tests -206: ok 147 # molecule passed tests -206: ok 148 # molecule passed tests -206: ok 149 # molecule passed tests -206: ok 150 # molecule passed tests -206: ok 151 # molecule passed tests -206: ok 152 # molecule passed tests -206: ok 153 # molecule passed tests -206: ok 154 # molecule passed tests -206: ok 155 # molecule passed tests -206: ok 156 # molecule passed tests -206: ok 157 # molecule passed tests -206: ok 158 # molecule passed tests -206: ok 159 # molecule passed tests -206: ok 160 # molecule passed tests -206: ok 161 # molecule passed tests -206: ok 162 # molecule passed tests -206: ok 163 # molecule passed tests -206: ok 164 # molecule passed tests -206: ok 165 # molecule passed tests -206: ok 166 # molecule passed tests -206: ok 167 # molecule passed tests -206: ok 168 # molecule passed tests -206: ok 169 # molecule passed tests -206: ok 170 # molecule passed tests -206: ok 171 # molecule passed tests -206: ok 172 # molecule passed tests -206: ok 173 # molecule passed tests -206: ok 174 # molecule passed tests -206: ok 175 # molecule passed tests -206: ok 176 # molecule passed tests -206: ok 177 # molecule passed tests -206: ok 178 # molecule passed tests -206: ok 179 # molecule passed tests -206: ok 180 # molecule passed tests -206: ok 181 # molecule passed tests -206: ok 182 # molecule passed tests -206: ok 183 # molecule passed tests -206: ok 184 # molecule passed tests -206: ok 185 # molecule passed tests -206: ok 186 # molecule passed tests -206: ok 187 # molecule passed tests -206: ok 188 # molecule passed tests -206: ok 189 # molecule passed tests -206: ok 190 # molecule passed tests -206: ok 191 # molecule passed tests -206: ok 192 # molecule passed tests -206: ok 193 # molecule passed tests -206: ok 194 # molecule passed tests -206: ok 195 # molecule passed tests -206: ok 196 # molecule passed tests -206: ok 197 # molecule passed tests -206: ok 198 # molecule passed tests -206: ok 199 # molecule passed tests -206: ok 200 # molecule passed tests -206: ok 201 # molecule passed tests -206: ok 202 # molecule passed tests -206: ok 203 # molecule passed tests -206: ok 204 # molecule passed tests -206: ok 205 # molecule passed tests -206: ok 206 # molecule passed tests -206: ok 207 # molecule passed tests -206: ok 208 # molecule passed tests -206: ok 209 # molecule passed tests -206: ok 210 # molecule passed tests -206: ok 211 # molecule passed tests -206: ok 212 # molecule passed tests -206: ok 213 # molecule passed tests -206: ok 214 # molecule passed tests -206: ok 215 # molecule passed tests -206: ok 216 # molecule passed tests -206: ok 217 # molecule passed tests -206: ok 218 # molecule passed tests -206: ok 219 # molecule passed tests -206: ok 220 # molecule passed tests -206: ok 221 # molecule passed tests -206: ok 222 # molecule passed tests -206: ok 223 # molecule passed tests -206: ok 224 # molecule passed tests -206: ok 225 # molecule passed tests -206: ok 226 # molecule passed tests -206: ok 227 # molecule passed tests -206: ok 228 # molecule passed tests -206: ok 229 # molecule passed tests -206: ok 230 # molecule passed tests -206: ok 231 # molecule passed tests -206: ok 232 # molecule passed tests -206: ok 233 # molecule passed tests -206: ok 234 # molecule passed tests -206: ok 235 # molecule passed tests -206: ok 236 # molecule passed tests -206: ok 237 # molecule passed tests -206: ok 238 # molecule passed tests -206: ok 239 # molecule passed tests -206: ok 240 # molecule passed tests -206: ok 241 # molecule passed tests -206: ok 242 # molecule passed tests -206: ok 243 # molecule passed tests -206: ok 244 # molecule passed tests -206: ok 245 # molecule passed tests -206: ok 246 # molecule passed tests -206: ok 247 # molecule passed tests -206: ok 248 # molecule passed tests -206: ok 249 # molecule passed tests -206: ok 250 # molecule passed tests -206: ok 251 # molecule passed tests -206: ok 252 # molecule passed tests -206: ok 253 # molecule passed tests -206: ok 254 # molecule passed tests -206: ok 255 # molecule passed tests -206: ok 256 # molecule passed tests -206: ok 257 # molecule passed tests -206: ok 258 # molecule passed tests -206: ok 259 # molecule passed tests -206: ok 260 # molecule passed tests -206: ok 261 # molecule passed tests -206: ok 262 # molecule passed tests -206: ok 263 # molecule passed tests -206: ok 264 # molecule passed tests -206: ok 265 # molecule passed tests -206: ok 266 # molecule passed tests -206: ok 267 # molecule passed tests -206: ok 268 # molecule passed tests -206: ok 269 # molecule passed tests -206: ok 270 # molecule passed tests -206: ok 271 # molecule passed tests -206: ok 272 # molecule passed tests -206: 1..272 -206/229 Test #206: test_smartstest_1 ................ Passed 0.83 sec -test 209 - Start 209: test_unitcell_1 - -209: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "unitcell" "1" -209: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -209: Environment variables: -209: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -209: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -209: Test timeout computed to be: 1500 -209: # Testing unit cell transformations ... -209: 1..12 -209: ok 1 # a distance -209: ok 2 # b distance -209: ok 3 # c distance -209: ok 4 # alpha angle -209: ok 5 # beta angle -209: ok 6 # gamma angle -209: ok 7 # a distance -209: ok 8 # b distance -209: ok 9 # c distance -209: ok 10 # a angle -209: ok 11 # beta angle -209: ok 12 # gamma angle -209: # Testing unit cell coordinate functions ... -209: 13..24 -209: ok 13 # wrapped cartesian x -209: ok 14 # wrapped cartesian y -209: ok 15 # wrapped cartesian z -209: ok 16 # wrapped fractional x -209: ok 17 # wrapped fractional y -209: ok 18 # wrapped fractional z -209: ok 19 # cart2frac x -209: ok 20 # cart2frac y -209: ok 21 # cart2frac z -209: ok 22 # frac2cart x -209: ok 23 # frac2cart y -209: ok 24 # frac2cart z -209: # cell volume 45.64 -209: # lattice type 2 -209: # cell volume 45.64 -209: # lattice type 2 -207/229 Test #209: test_unitcell_1 .................. Passed 0.03 sec -test 210 - Start 210: test_cmlreadfile_1 - -210: Test command: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/bin/test_runner "cmlreadfile" "1" -210: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -210: Environment variables: -210: BABEL_DATADIR=/build/reproducible-path/openbabel-3.1.1+dfsg/data -210: LD_LIBRARY_PATH=/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf: -210: Test timeout computed to be: 1500 210: # Unit tests for OBMol 210: ok 1 210: ok 2! @@ -168908,7 +170718,7 @@ 210: ok 4! 210: ok 5! 210: 1..5 -208/229 Test #210: test_cmlreadfile_1 ............... Passed 0.16 sec +207/229 Test #210: test_cmlreadfile_1 ............... Passed 0.48 sec test 211 Start 211: inchiSamples.sdf_Test @@ -168921,50 +170731,51 @@ 211: ============================== 211: *** Open Babel Warning in InChI code 211: 2Ferrocene :Accepted unusual valence(s): Fe(10); C(5); C-1(4); -183: vdw (-14.498, -6.002, 0.935) (-14.498, -6.002, 0.935) ( 0.00, 0.00, 0.00) -183: electro ( -0.064, -0.097, -0.125) ( -0.064, -0.097, -0.125) ( 0.00, 0.00, 0.00) -183: 18 ( -0.671, -0.480, 0.669) ( -0.666, -0.470, 0.643) ( 0.29, 0.48, 1.73) -183: bond ( -3.720, 10.016, 1.464) ( -3.714, 10.021, 1.464) ( 0.15, 0.06, 0.01) -183: angle ( 3.372, 1.996, -0.096) ( 3.374, 1.998, -0.096) ( 0.05, 0.09, 0.00) -183: strbnd ( 1.201, -0.848, -0.145) ( 1.201, -0.848, -0.145) ( 0.02, 0.01, 0.00) -183: torsion ( 0.005, -0.001, 0.213) ( 0.005, -0.001, 0.214) ( 0.00, 0.00, 0.03) -183: oop ( 0.015, -0.016, 0.164) ( 0.013, -0.013, 0.137) ( 0.00, 0.00, 0.45) -183: vdw ( -1.486, -11.784, -0.891) ( -1.486, -11.784, -0.891) ( 0.00, 0.00, 0.00) -183: electro ( -0.059, 0.157, -0.040) ( -0.059, 0.157, -0.040) ( 0.00, 0.00, 0.00) -183: 19 ( -0.361, 0.252, -0.085) ( -0.352, 0.256, -0.053) ( 0.36, 0.11, 0.27) -183: bond ( -3.439, 12.608, 1.190) ( -3.434, 12.614, 1.190) ( 0.17, 0.04, 0.02) -183: angle ( -7.033, 2.531, 1.010) ( -7.031, 2.533, 1.010) ( 0.02, 0.06, 0.01) -183: strbnd ( -0.939, -6.205, -0.494) ( -0.939, -6.206, -0.494) ( 0.02, 0.00, 0.00) -183: torsion ( 0.083, -0.036, 0.405) ( 0.083, -0.036, 0.406) ( 0.00, 0.00, 0.05) -183: oop ( -0.015, 0.016, -0.180) ( -0.012, 0.013, -0.149) ( 0.00, 0.00, 0.55) -183: vdw ( 11.128, -8.501, -1.965) ( 11.128, -8.501, -1.965) ( 0.00, 0.00, 0.00) -183: electro ( -0.147, -0.161, -0.052) ( -0.147, -0.161, -0.052) ( 0.00, 0.00, 0.00) -183: 20 ( 0.033, 0.210, -0.198) ( 0.028, 0.218, -0.269) ( 0.01, 0.15, 1.41) -183: bond (-23.028, 1.536, 2.475) (-23.023, 1.541, 2.475) ( 0.02, 0.33, 0.01) -183: angle ( 15.846, -1.882, -2.254) ( 15.848, -1.881, -2.254) ( 0.01, 0.09, 0.00) -183: strbnd ( -4.096, 7.781, 0.817) ( -4.097, 7.781, 0.817) ( 0.00, 0.00, 0.00) -183: torsion ( 0.129, 0.136, 0.405) ( 0.129, 0.136, 0.407) ( 0.00, 0.00, 0.05) -183: oop ( 0.078, -0.007, 0.518) ( 0.066, -0.007, 0.445) ( 0.09, 0.00, 3.76) -183: vdw ( 11.264, -7.207, -2.094) ( 11.264, -7.207, -2.094) ( 0.00, 0.00, 0.00) -183: electro ( -0.159, -0.145, -0.065) ( -0.159, -0.145, -0.065) ( 0.00, 0.00, 0.00) -183: 21 ( 0.580, -0.053, -0.235) ( 0.591, -0.122, -0.471) ( 0.61, 0.37, 5.54) -183: bond ( 7.503, -21.569, 13.282) ( 7.507, -21.565, 13.286) ( 0.05, 0.02, 0.03) -183: angle ( -8.074, 14.944, -23.421) ( -8.072, 14.947, -23.419) ( 0.03, 0.01, 0.01) -183: strbnd ( 2.250, 2.780, 1.796) ( 2.249, 2.779, 1.795) ( 0.04, 0.04, 0.03) -183: torsion ( -0.293, 1.133, 8.011) ( -0.293, 1.133, 8.011) ( 0.00, 0.01, 0.00) -183: oop ( -0.019, 0.274, 0.893) ( -0.014, 0.200, 0.651) ( 0.01, 2.04, 21.55) -183: vdw ( -0.617, 2.348, -0.996) ( -0.617, 2.348, -0.996) ( 0.00, 0.00, 0.00) -183: electro ( -0.170, 0.037, 0.202) ( -0.170, 0.037, 0.202) ( 0.00, 0.00, 0.00) -183: 22 ( 0.335, -0.174, 0.517) ( 0.341, -0.168, 0.522) ( 0.18, 0.10, 0.29) -183: bond ( 10.845, -2.778, -8.094) ( 10.850, -2.774, -8.090) ( 0.04, 0.15, 0.05) -183: angle ( -9.008, -1.801, 6.507) ( -9.006, -1.799, 6.508) ( 0.02, 0.10, 0.03) -183: strbnd ( 0.507, -2.141, 2.316) ( 0.507, -2.141, 2.315) ( 0.04, 0.02, 0.03) -183: torsion ( 0.379, 2.149, -1.075) ( 0.379, 2.149, -1.075) ( 0.00, 0.00, 0.00) +183: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) +183: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.389, 4.398, 0.864) ( -2.389, 4.398, 0.864) ( 0.00, 0.00, 0.00) +183: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( -0.056, -0.173, -0.298) ( -0.051, -0.167, -0.292) ( 0.03, 0.09, 0.18) -183: bond ( -9.863, -5.250, 2.250) ( -9.858, -5.246, 2.255) ( 0.04, 0.08, 0.21) +183: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) +183: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) +183: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) +183: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) +183: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) +183: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) +183: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) +183: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) +183: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) +183: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) +183: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) +183: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) +183: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) +183: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) +183: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) +183: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) +183: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) +183: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) +183: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) +183: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) +183: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 211: ============================== 211: *** Open Babel Warning in InChI code 211: cancel_charges :Charges neutralized @@ -169020,7 +170831,7 @@ 211: 36 molecules compared 211: # 5 # empty molecules skipped 211: 0 failures -209/229 Test #211: inchiSamples.sdf_Test ............ Passed 0.54 sec +208/229 Test #211: inchiSamples.sdf_Test ............ Passed 1.76 sec test 212 Start 212: inchiSamplesTechMan.sdf_Test @@ -169088,7 +170899,7 @@ 212: 36 molecules compared 212: # 8 # empty molecules skipped 212: 0 failures -210/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 0.31 sec +209/229 Test #212: inchiSamplesTechMan.sdf_Test ..... Passed 0.65 sec test 213 Start 213: inchiSteffen_PubChem.smi_Test @@ -169470,6 +171281,9 @@ 208: ok 464 # SMARTS matched the SMILES molecule 208: ok 465 # SMARTS matched the SMILES molecule 208: ok 466 # SMARTS matched the SMILES molecule +213: ============================== +213: *** Open Babel Warning in InChI code +213: #6 :Accepted unusual valence(s): C(3); 208: ok 467 # SMARTS matched the SMILES molecule 208: ok 468 # SMARTS matched the SMILES molecule 208: ok 469 # SMARTS matched the SMILES molecule @@ -169563,6 +171377,9 @@ 208: ok 557 # SMARTS matched the SMILES molecule 208: ok 558 # SMARTS matched the SMILES molecule 208: ok 559 # SMARTS matched the SMILES molecule +213: ============================== +213: *** Open Babel Warning in InChI code +213: #8 :Salt was disconnected; 208: ok 560 # SMARTS matched the SMILES molecule 208: ok 561 # SMARTS matched the SMILES molecule 208: ok 562 # SMARTS matched the SMILES molecule @@ -169656,6 +171473,9 @@ 208: ok 650 # SMARTS matched the SMILES molecule 208: ok 651 # SMARTS matched the SMILES molecule 208: ok 652 # SMARTS matched the SMILES molecule +213: ============================== +213: *** Open Babel Warning in InChI code +213: #30 :Salt was disconnected; 208: ok 653 # SMARTS matched the SMILES molecule 208: ok 654 # SMARTS matched the SMILES molecule 208: ok 655 # SMARTS matched the SMILES molecule @@ -169750,51 +171570,6 @@ 208: ok 744 # SMARTS matched the SMILES molecule 208: ok 745 # SMARTS matched the SMILES molecule 208: ok 746 # SMARTS matched the SMILES molecule -183: angle ( 12.507, 0.572, 0.600) ( 12.509, 0.573, 0.602) ( 0.02, 0.10, 0.10) -183: strbnd ( 0.608, -3.802, 1.723) ( 0.607, -3.803, 1.722) ( 0.05, 0.02, 0.03) -183: torsion ( -1.338, 1.223, -0.733) ( -1.338, 1.223, -0.733) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.970, 7.085, -4.139) ( -1.970, 7.085, -4.139) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( -2.968, -0.603, -1.089) ( -2.963, -0.598, -1.087) ( 0.17, 0.31, 0.24) -183: bond ( -0.866, -18.509, 3.882) ( -0.862, -18.505, 3.887) ( 0.40, 0.02, 0.12) -183: angle ( 5.959, 26.024, -8.109) ( 5.962, 26.026, -8.108) ( 0.04, 0.01, 0.02) -183: strbnd (-10.525, -2.634, 0.562) (-10.527, -2.635, 0.562) ( 0.02, 0.03, 0.02) -183: torsion ( -0.876, -1.089, 1.253) ( -0.876, -1.089, 1.253) ( 0.00, 0.00, 0.01) -183: oop ( -0.001, 0.002, 0.014) ( -0.000, 0.002, 0.010) ( 0.00, 0.00, 0.00) -183: vdw ( 2.349, -4.597, 0.926) ( 2.349, -4.597, 0.926) ( 0.01, 0.00, 0.00) -183: electro ( 0.991, 0.199, 0.382) ( 0.991, 0.199, 0.382) ( 0.00, 0.00, 0.00) -183: 25 ( -0.014, -0.101, -0.165) ( -0.009, -0.095, -0.159) ( 0.01, 0.06, 0.10) -183: bond ( -3.870, 12.275, -0.924) ( -3.866, 12.279, -0.920) ( 0.10, 0.03, 0.41) -183: angle ( -5.572, -18.333, 5.423) ( -5.570, -18.330, 5.425) ( 0.04, 0.01, 0.03) -183: strbnd ( -1.114, -2.631, -0.165) ( -1.115, -2.631, -0.166) ( 0.10, 0.02, 0.00) -183: torsion ( 3.318, -0.490, -3.647) ( 3.318, -0.490, -3.647) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 7.225, 9.078, -0.852) ( 7.225, 9.078, -0.852) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( -2.572, 0.175, -0.401) ( -2.567, 0.181, -0.395) ( 0.18, 0.10, 0.23) -183: bond ( 4.426, -15.861, -0.954) ( 4.429, -15.857, -0.949) ( 0.08, 0.03, 0.45) -183: angle ( -8.266, 12.873, -7.689) ( -8.264, 12.875, -7.687) ( 0.02, 0.02, 0.03) -183: strbnd ( 1.193, 5.294, 4.137) ( 1.192, 5.293, 4.136) ( 0.07, 0.01, 0.03) -183: torsion ( -0.164, -0.701, 3.652) ( -0.164, -0.701, 3.652) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.542, -1.377, 0.272) ( -0.542, -1.377, 0.272) ( 0.01, 0.00, 0.00) -183: electro ( 0.781, -0.052, 0.181) ( 0.781, -0.052, 0.181) ( 0.00, 0.00, 0.00) -183: 27 ( -0.131, 0.200, 0.315) ( -0.126, 0.205, 0.322) ( 0.06, 0.11, 0.19) -183: bond ( -1.243, 14.723, 1.076) ( -1.239, 14.727, 1.080) ( 0.30, 0.03, 0.41) -183: angle ( -2.830, -11.271, 1.923) ( -2.828, -11.269, 1.924) ( 0.07, 0.02, 0.10) -183: strbnd ( 1.105, -0.095, 0.631) ( 1.104, -0.095, 0.630) ( 0.10, 0.01, 0.02) -183: torsion ( 1.263, -4.544, -4.977) ( 1.263, -4.544, -4.977) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.574, 1.387, 1.663) ( 1.574, 1.387, 1.663) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 ( -7.675, -0.990, 1.850) ( -7.670, -0.984, 1.855) ( 0.07, 0.60, 0.26) -183: bond ( -2.953, -11.140, 2.764) ( -2.949, -11.136, 2.768) ( 0.12, 0.04, 0.15) -183: angle ( -6.707, 11.635, 3.591) ( -6.705, 11.637, 3.594) ( 0.03, 0.02, 0.06) -183: strbnd ( 1.933, -1.383, -4.721) ( 1.932, -1.383, -4.722) ( 0.05, 0.02, 0.03) -183: torsion ( -0.767, 1.045, 0.680) ( -0.767, 1.045, 0.680) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.685, -1.579, 0.134) ( -1.684, -1.579, 0.134) ( 0.01, 0.00, 0.00) 208: ok 747 # SMARTS matched the SMILES molecule 208: ok 748 # SMARTS matched the SMILES molecule 208: ok 749 # SMARTS matched the SMILES molecule @@ -169888,6 +171663,51 @@ 208: ok 837 # SMARTS matched the SMILES molecule 208: ok 838 # SMARTS matched the SMILES molecule 208: ok 839 # SMARTS matched the SMILES molecule +183: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) +183: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) +183: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) +183: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) +183: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) +183: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) +183: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) +183: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) +183: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) +183: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) +183: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) +183: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) +183: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) +183: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) +183: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) +183: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) +183: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) +183: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) +183: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) +183: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) +183: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) +183: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) +183: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) +183: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) +183: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) 208: ok 840 # SMARTS matched the SMILES molecule 208: ok 841 # SMARTS matched the SMILES molecule 208: ok 842 # SMARTS matched the SMILES molecule @@ -169981,15 +171801,6 @@ 208: ok 930 # SMARTS matched the SMILES molecule 208: ok 931 # SMARTS matched the SMILES molecule 208: ok 932 # SMARTS matched the SMILES molecule -213: ============================== -213: *** Open Babel Warning in InChI code -213: #6 :Accepted unusual valence(s): C(3); -213: ============================== -213: *** Open Babel Warning in InChI code -213: #8 :Salt was disconnected; -213: ============================== -213: *** Open Babel Warning in InChI code -213: #30 :Salt was disconnected; 208: ok 933 # SMARTS matched the SMILES molecule 208: ok 934 # SMARTS matched the SMILES molecule 208: ok 935 # SMARTS matched the SMILES molecule @@ -170053,1812 +171864,13 @@ 208: ok 993 # SMARTS matched the SMILES molecule 208: ok 994 # SMARTS matched the SMILES molecule 208: 1..994 -211/229 Test #208: test_smilesmatch_1 ............... Passed 2.13 sec +210/229 Test #208: test_smilesmatch_1 ............... Passed 4.50 sec test 214 Start 214: pytest_babel 214: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_babel.cmake" 214: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 214: Test timeout computed to be: 1500 -214: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf -183: electro ( 2.504, 0.432, -0.598) ( 2.504, 0.432, -0.598) ( 0.00, 0.00, 0.00) -183: 29 ( -0.232, -0.372, -1.097) ( -0.323, -0.236, -1.026) ( 2.10, 5.04, 6.49) -183: bond ( -3.268, 7.249, 5.605) ( -3.264, 7.254, 5.609) ( 0.11, 0.06, 0.08) -183: angle ( 1.228, -5.262, -5.708) ( 1.229, -5.261, -5.706) ( 0.14, 0.03, 0.04) -183: strbnd ( -1.075, 1.910, 2.578) ( -1.075, 1.910, 2.578) ( 0.06, 0.02, 0.02) -183: torsion ( -1.983, -2.819, -0.108) ( -1.983, -2.819, -0.108) ( 0.00, 0.00, 0.00) -183: oop ( 0.919, -1.262, -0.629) ( 0.825, -1.132, -0.564) ( 8.72, 10.33, 4.10) -183: vdw ( 3.898, -0.356, -3.193) ( 3.898, -0.356, -3.193) ( 0.00, 0.00, 0.00) -183: electro ( 0.048, 0.168, 0.357) ( 0.048, 0.168, 0.357) ( 0.00, 0.00, 0.00) -183: 30 ( 1.016, 2.220, 3.568) ( 1.737, 1.301, 3.105) (70.91, 41.39, 12.97) -183: bond ( -1.273, -3.810, 6.037) ( -1.269, -3.807, 6.047) ( 0.30, 0.07, 0.16) -183: angle ( 1.224, 1.913, 5.350) ( 1.225, 1.914, 5.352) ( 0.15, 0.07, 0.03) -183: strbnd ( -1.468, 0.550, -3.069) ( -1.469, 0.549, -3.071) ( 0.07, 0.04, 0.07) -183: torsion ( -0.091, 0.173, 0.599) ( -0.091, 0.173, 0.599) ( 0.00, 0.00, 0.00) -183: oop ( -3.638, 4.815, 2.435) ( -2.922, 3.893, 1.963) (19.69, 19.15, 19.39) -183: vdw ( 6.948, -1.148, -6.767) ( 6.948, -1.148, -6.767) ( 0.00, 0.00, 0.00) -183: electro ( -0.686, -0.273, -1.017) ( -0.686, -0.273, -1.017) ( 0.00, 0.00, 0.00) -183: 31 ( 2.419, -0.986, -2.275) ( 2.104, -0.579, -2.060) (13.02, 40.06, 9.46) -183: bond ( 0.058, 0.328, -0.551) ( 0.058, 0.330, -0.546) ( 0.00, 0.06, 0.28) -183: angle ( -2.127, -1.116, -0.901) ( -2.127, -1.116, -0.901) ( 0.03, 0.02, 0.01) -183: strbnd ( -0.372, -0.811, 1.064) ( -0.372, -0.811, 1.064) ( 0.00, 0.01, 0.01) -183: torsion ( 0.357, -0.491, -0.258) ( 0.357, -0.491, -0.258) ( 0.00, 0.00, 0.00) -183: oop ( 1.362, -1.784, -0.930) ( 1.047, -1.380, -0.720) (23.18, 22.66, 19.55) -183: vdw ( 3.653, 3.015, -1.101) ( 3.653, 3.015, -1.101) ( 0.00, 0.00, 0.00) -183: electro ( -0.512, -0.127, 0.402) ( -0.512, -0.127, 0.402) ( 0.00, 0.00, 0.00) -183: 32 ( 5.348, 0.730, -4.432) ( 5.046, 1.120, -4.230) ( 5.64, 28.45, 4.56) -183: bond ( -3.495, -0.110, -5.185) ( -3.493, -0.110, -5.181) ( 0.06, 0.00, 0.09) -183: angle ( 0.338, 0.315, -0.235) ( 0.339, 0.316, -0.235) ( 0.01, 0.02, 0.00) -183: strbnd ( 0.426, -0.497, 1.754) ( 0.426, -0.497, 1.754) ( 0.01, 0.00, 0.01) -183: torsion ( -0.160, 0.219, 0.103) ( -0.160, 0.219, 0.103) ( 0.00, 0.00, 0.00) -183: oop ( 1.355, -1.770, -0.876) ( 1.050, -1.382, -0.679) (22.48, 21.97, 17.28) -183: vdw ( 8.930, 2.395, -1.527) ( 8.930, 2.395, -1.527) ( 0.00, 0.00, 0.00) -183: electro ( -2.046, 0.178, 1.533) ( -2.046, 0.178, 1.533) ( 0.00, 0.00, 0.00) -183: 33 ( 7.505, -1.009, 1.807) ( 7.506, -1.002, 1.810) ( 0.01, 0.66, 0.20) -183: bond ( -0.019, -1.678, -1.610) ( -0.019, -1.671, -1.608) ( 0.00, 0.37, 0.18) -183: angle ( 8.749, -2.680, 5.549) ( 8.750, -2.680, 5.550) ( 0.01, 0.01, 0.02) -183: strbnd ( 0.282, -2.395, -3.567) ( 0.282, -2.395, -3.567) ( 0.00, 0.00, 0.01) -183: torsion ( -0.756, 0.926, -0.619) ( -0.756, 0.926, -0.619) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.059, 4.362, 2.702) ( 2.059, 4.362, 2.702) ( 0.01, 0.00, 0.00) -183: electro ( -2.810, 0.456, -0.648) ( -2.810, 0.456, -0.648) ( 0.00, 0.00, 0.00) -183: 34 ( 10.521, 3.577, -4.419) ( 10.527, 3.578, -4.416) ( 0.06, 0.02, 0.08) -183: bond ( 13.740, 3.045, -11.264) ( 13.745, 3.046, -11.261) ( 0.04, 0.01, 0.03) -183: angle ( 3.434, -0.862, -3.531) ( 3.435, -0.861, -3.530) ( 0.02, 0.04, 0.03) -183: strbnd ( -0.868, -0.657, 2.046) ( -0.868, -0.658, 2.046) ( 0.01, 0.00, 0.02) -183: torsion ( -0.397, 0.278, 0.129) ( -0.397, 0.278, 0.129) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.894, 2.781, 6.709) ( -1.894, 2.781, 6.709) ( 0.01, 0.00, 0.00) -183: electro ( -3.494, -1.009, 1.492) ( -3.494, -1.009, 1.492) ( 0.00, 0.00, 0.00) -183: 35 ( 0.612, -0.567, -0.708) ( 0.616, -0.568, -0.704) ( 0.25, 0.04, 0.32) -183: bond ( 2.204, -0.030, -0.236) ( 2.207, -0.030, -0.236) ( 0.17, 0.00, 0.00) -183: angle ( -0.031, -0.619, -0.215) ( -0.031, -0.619, -0.215) ( 0.00, 0.04, 0.00) -183: strbnd ( -0.630, -0.117, 0.028) ( -0.630, -0.117, 0.028) ( 0.00, 0.00, 0.00) -183: torsion ( -0.041, 0.142, -0.401) ( -0.041, 0.142, -0.401) ( 0.00, 0.00, 0.01) -183: oop ( -0.003, 0.009, -0.025) ( -0.002, 0.007, -0.021) ( 0.00, 0.00, 0.01) -183: vdw ( -0.755, 0.010, 0.078) ( -0.755, 0.010, 0.078) ( 0.00, 0.00, 0.00) -183: electro ( -0.132, 0.038, 0.062) ( -0.132, 0.038, 0.062) ( 0.00, 0.00, 0.00) -183: 36 ( -0.249, -1.029, 0.334) ( -0.247, -1.029, 0.343) ( 0.05, 0.03, 0.32) -183: bond ( 1.008, -1.858, -0.711) ( 1.009, -1.855, -0.710) ( 0.08, 0.14, 0.03) -183: angle ( -0.810, -0.409, -0.083) ( -0.810, -0.408, -0.083) ( 0.04, 0.01, 0.00) -183: strbnd ( -0.164, 0.654, 0.244) ( -0.164, 0.654, 0.244) ( 0.00, 0.00, 0.00) -183: torsion ( 0.047, -0.195, 0.576) ( 0.047, -0.195, 0.577) ( 0.00, 0.00, 0.02) -183: oop ( -0.004, 0.018, -0.054) ( -0.003, 0.015, -0.045) ( 0.00, 0.01, 0.05) -183: vdw ( -0.412, 0.629, 0.244) ( -0.412, 0.629, 0.244) ( 0.00, 0.00, 0.00) -183: electro ( 0.086, 0.132, 0.117) ( 0.086, 0.132, 0.117) ( 0.00, 0.00, 0.00) -183: 37 ( -1.459, 0.450, -0.189) ( -1.459, 0.459, -0.205) ( 0.02, 0.38, 0.31) -183: bond ( -1.065, -1.705, -0.491) ( -1.064, -1.702, -0.491) ( 0.09, 0.15, 0.01) -183: angle ( 2.772, -1.525, -0.719) ( 2.772, -1.525, -0.719) ( 0.02, 0.01, 0.00) -183: strbnd ( 0.823, 1.075, 0.277) ( 0.823, 1.075, 0.277) ( 0.00, 0.00, 0.00) -183: torsion ( 0.096, -0.361, 1.046) ( 0.096, -0.361, 1.046) ( 0.00, 0.00, 0.03) -183: oop ( 0.009, -0.035, 0.104) ( 0.007, -0.030, 0.087) ( 0.00, 0.02, 0.17) -183: vdw ( -4.611, 3.272, -0.769) ( -4.611, 3.272, -0.769) ( 0.00, 0.00, 0.00) -183: electro ( 0.518, -0.270, 0.365) ( 0.518, -0.270, 0.365) ( 0.00, 0.00, 0.00) -183: 38 ( 0.697, -0.095, -1.643) ( 0.702, -0.112, -1.585) ( 0.38, 0.16, 3.53) -183: bond ( -0.610, 1.154, 0.431) ( -0.609, 1.156, 0.432) ( 0.05, 0.23, 0.02) -183: angle ( 2.171, 1.091, 0.140) ( 2.172, 1.091, 0.140) ( 0.03, 0.01, 0.00) -183: strbnd ( 0.292, -0.874, -0.249) ( 0.292, -0.874, -0.249) ( 0.00, 0.00, 0.00) -183: torsion ( -0.070, 0.364, -1.074) ( -0.070, 0.364, -1.074) ( 0.00, 0.00, 0.03) -183: oop ( -0.025, 0.116, -0.346) ( -0.021, 0.097, -0.289) ( 0.01, 0.22, 1.99) -183: vdw ( -0.968, -2.087, -0.646) ( -0.967, -2.087, -0.646) ( 0.00, 0.00, 0.00) -183: electro ( -0.094, 0.142, 0.101) ( -0.094, 0.142, 0.101) ( 0.00, 0.00, 0.00) -183: 39 ( 0.579, 0.285, -1.567) ( 0.582, 0.284, -1.555) ( 0.17, 0.03, 0.77) -183: bond ( 1.161, 1.766, 0.453) ( 1.162, 1.769, 0.453) ( 0.09, 0.14, 0.01) -183: angle ( 0.496, -0.284, -0.165) ( 0.497, -0.284, -0.165) ( 0.02, 0.00, 0.00) -183: strbnd ( -0.428, -0.962, -0.256) ( -0.428, -0.962, -0.256) ( 0.00, 0.00, 0.00) -183: torsion ( -0.154, 0.452, -1.372) ( -0.154, 0.452, -1.372) ( 0.00, 0.00, 0.02) -183: oop ( -0.008, 0.023, -0.071) ( -0.007, 0.019, -0.059) ( 0.00, 0.01, 0.08) -183: vdw ( -0.423, -0.628, -0.165) ( -0.423, -0.628, -0.165) ( 0.00, 0.00, 0.00) -183: electro ( -0.066, -0.083, 0.009) ( -0.066, -0.083, 0.009) ( 0.00, 0.00, 0.00) -183: 40 ( -3.312, -3.973, -3.279) ( -3.286, -3.772, -3.483) ( 0.77, 5.06, 6.22) -183: bond ( 1.250, -2.067, -1.848) ( 1.251, -2.065, -1.846) ( 0.07, 0.11, 0.10) -183: angle ( -6.227, -1.125, -2.962) ( -6.226, -1.124, -2.961) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.245, -0.553, -0.380) ( -0.245, -0.553, -0.380) ( 0.00, 0.00, 0.00) -183: torsion ( 1.954, -0.617, 2.015) ( 1.954, -0.617, 2.015) ( 0.00, 0.01, 0.00) -183: oop ( -0.207, -1.458, 1.491) ( -0.183, -1.260, 1.285) ( 0.50, 13.62, 13.81) -183: vdw ( -0.907, 0.415, -2.870) ( -0.907, 0.416, -2.870) ( 0.01, 0.00, 0.00) -183: electro ( 1.070, 1.432, 1.274) ( 1.070, 1.432, 1.274) ( 0.00, 0.00, 0.00) -183: 41 ( 0.314, -0.534, -1.796) ( 0.320, -0.537, -1.831) ( 0.19, 0.17, 1.93) -183: bond ( 1.745, -1.007, 0.287) ( 1.748, -1.006, 0.287) ( 0.17, 0.10, 0.00) -183: angle ( 0.464, 0.801, -0.015) ( 0.464, 0.801, -0.015) ( 0.01, 0.05, 0.00) -183: strbnd ( 0.646, 0.353, -0.007) ( 0.646, 0.352, -0.007) ( 0.00, 0.00, 0.00) -183: torsion ( 0.413, -0.701, -4.980) ( 0.413, -0.701, -4.980) ( 0.00, 0.00, 0.01) -183: oop ( -0.012, 0.022, 0.147) ( -0.009, 0.017, 0.112) ( 0.00, 0.01, 0.51) -183: vdw ( -2.888, -0.070, 2.547) ( -2.888, -0.069, 2.547) ( 0.00, 0.00, 0.00) -183: electro ( -0.055, 0.069, 0.225) ( -0.055, 0.069, 0.225) ( 0.00, 0.00, 0.00) -183: 42 ( -0.601, -0.039, -0.247) ( -0.597, -0.038, -0.240) ( 0.23, 0.00, 0.18) -183: bond ( -1.375, 0.917, 0.310) ( -1.372, 0.918, 0.310) ( 0.19, 0.11, 0.00) -183: angle ( 3.321, 4.944, 0.058) ( 3.321, 4.944, 0.059) ( 0.01, 0.01, 0.00) -183: strbnd ( -1.480, 0.664, 0.304) ( -1.480, 0.664, 0.304) ( 0.00, 0.00, 0.00) -183: torsion ( -0.662, 0.518, -4.465) ( -0.662, 0.518, -4.465) ( 0.00, 0.00, 0.01) -183: oop ( -0.006, 0.005, -0.042) ( -0.005, 0.004, -0.035) ( 0.00, 0.00, 0.03) -183: vdw ( -0.590, -7.239, 3.112) ( -0.590, -7.239, 3.112) ( 0.00, 0.00, 0.00) -183: electro ( 0.193, 0.152, 0.475) ( 0.193, 0.152, 0.475) ( 0.00, 0.00, 0.00) -183: 43 ( -0.497, 0.648, 1.335) ( -0.493, 0.649, 1.338) ( 0.18, 0.06, 0.24) -183: bond ( 1.870, 0.804, -0.109) ( 1.873, 0.804, -0.109) ( 0.17, 0.05, 0.00) -183: angle ( -0.221, 0.524, 0.072) ( -0.221, 0.524, 0.072) ( 0.00, 0.03, 0.00) -183: strbnd ( -1.440, -0.145, 0.136) ( -1.440, -0.145, 0.136) ( 0.00, 0.00, 0.00) -183: torsion ( 0.118, -0.120, 1.139) ( 0.118, -0.120, 1.139) ( 0.00, 0.00, 0.03) -183: oop ( -0.002, 0.002, -0.018) ( -0.002, 0.002, -0.015) ( 0.00, 0.00, 0.00) -183: vdw ( -0.750, -0.350, 0.003) ( -0.750, -0.350, 0.003) ( 0.00, 0.00, 0.00) -183: electro ( -0.071, -0.066, 0.111) ( -0.071, -0.066, 0.111) ( 0.00, 0.00, 0.00) -183: 44 ( -1.262, 0.524, 0.724) ( -1.261, 0.527, 0.732) ( 0.12, 0.15, 0.57) -183: bond ( 0.202, 1.622, 0.146) ( 0.202, 1.625, 0.146) ( 0.00, 0.23, 0.00) -183: angle ( -1.147, 0.132, 0.122) ( -1.147, 0.132, 0.122) ( 0.06, 0.00, 0.00) -183: strbnd ( -0.299, -0.281, 0.005) ( -0.299, -0.281, 0.005) ( 0.00, 0.00, 0.00) -183: torsion ( 0.051, -0.056, 0.548) ( 0.051, -0.056, 0.549) ( 0.00, 0.00, 0.02) -183: oop ( -0.004, 0.004, -0.044) ( -0.004, 0.004, -0.036) ( 0.00, 0.00, 0.03) -183: vdw ( -0.104, -0.746, -0.073) ( -0.104, -0.746, -0.073) ( 0.00, 0.00, 0.00) -183: electro ( 0.039, -0.152, 0.018) ( 0.039, -0.152, 0.018) ( 0.00, 0.00, 0.00) -183: 45 ( -1.564, -0.339, -0.643) ( -1.563, -0.337, -0.657) ( 0.08, 0.10, 0.90) -183: bond ( -2.026, 1.473, 0.312) ( -2.024, 1.474, 0.312) ( 0.12, 0.09, 0.00) -183: angle ( -0.884, -1.211, -0.011) ( -0.883, -1.211, -0.011) ( 0.02, 0.04, 0.00) -183: strbnd ( 0.669, 0.039, -0.071) ( 0.669, 0.039, -0.071) ( 0.00, 0.00, 0.00) -183: torsion ( -0.083, 0.075, -0.891) ( -0.083, 0.075, -0.891) ( 0.00, 0.00, 0.03) -183: oop ( 0.008, -0.007, 0.085) ( 0.007, -0.006, 0.071) ( 0.00, 0.00, 0.12) -183: vdw ( 0.563, -0.681, -0.091) ( 0.563, -0.681, -0.091) ( 0.00, 0.00, 0.00) -183: electro ( 0.189, -0.027, 0.024) ( 0.189, -0.027, 0.024) ( 0.00, 0.00, 0.00) -183: 46 ( 0.161, -1.444, -1.223) ( 0.162, -1.442, -1.237) ( 0.03, 0.16, 1.12) -183: bond ( -1.548, -0.548, 0.144) ( -1.545, -0.547, 0.145) ( 0.21, 0.02, 0.00) -183: angle ( -2.690, 7.839, 0.924) ( -2.690, 7.840, 0.924) ( 0.00, 0.01, 0.00) -183: strbnd ( 2.263, 1.431, -0.188) ( 2.263, 1.431, -0.188) ( 0.00, 0.00, 0.00) -183: torsion ( -0.041, 0.010, -0.399) ( -0.041, 0.010, -0.398) ( 0.00, 0.00, 0.01) -183: oop ( 0.011, -0.007, 0.092) ( 0.009, -0.006, 0.078) ( 0.00, 0.00, 0.13) -183: vdw ( 2.373, -10.506, -1.864) ( 2.373, -10.506, -1.864) ( 0.00, 0.00, 0.00) -183: electro ( -0.207, 0.336, 0.067) ( -0.207, 0.336, 0.067) ( 0.00, 0.00, 0.00) -183: 47 ( -0.364, 0.001, 0.224) ( -0.363, 0.002, 0.227) ( 0.04, 0.00, 0.06) -183: bond ( 2.065, 0.651, 4.277) ( 2.066, 0.651, 4.280) ( 0.03, 0.01, 0.06) -183: angle ( -1.189, 0.877, 0.440) ( -1.189, 0.878, 0.440) ( 0.04, 0.06, 0.01) -183: strbnd ( -1.004, -2.559, -2.464) ( -1.004, -2.559, -2.464) ( 0.00, 0.00, 0.00) -183: torsion ( 0.081, 1.012, -0.193) ( 0.081, 1.012, -0.193) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.317, 0.020, -1.836) ( -0.317, 0.020, -1.835) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 48 ( 0.158, 0.208, 0.381) ( 0.161, 0.209, 0.382) ( 0.05, 0.03, 0.02) -183: bond ( -1.345, -0.662, -0.174) ( -1.342, -0.661, -0.174) ( 0.21, 0.04, 0.00) -183: angle ( 2.482, -5.347, 1.171) ( 2.482, -5.347, 1.171) ( 0.00, 0.01, 0.04) -183: strbnd ( -0.569, -0.838, -0.623) ( -0.569, -0.838, -0.623) ( 0.00, 0.00, 0.00) -183: torsion ( 0.479, -1.375, 1.531) ( 0.479, -1.375, 1.531) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.889, 8.429, -1.524) ( -0.889, 8.429, -1.524) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 49 ( 0.370, -0.684, 0.437) ( 0.371, -0.684, 0.441) ( 0.03, 0.03, 0.14) -183: bond ( -0.186, 0.025, -0.685) ( -0.186, 0.025, -0.682) ( 0.00, 0.00, 0.22) -183: angle ( 1.336, -2.129, -0.442) ( 1.336, -2.128, -0.442) ( 0.04, 0.02, 0.00) -183: strbnd ( 0.611, -0.262, -0.310) ( 0.611, -0.262, -0.310) ( 0.00, 0.00, 0.00) -183: torsion ( -0.104, -0.201, 0.021) ( -0.104, -0.201, 0.021) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.287, 1.882, 1.854) ( -1.287, 1.882, 1.854) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 50 ( 0.588, 0.088, 1.012) ( 0.589, 0.092, 1.013) ( 0.04, 0.03, 0.07) -183: bond ( 0.403, -2.471, 0.627) ( 0.403, -2.468, 0.627) ( 0.00, 0.12, 0.01) -183: angle ( 5.516, 0.699, -0.794) ( 5.517, 0.699, -0.793) ( 0.01, 0.00, 0.04) -183: strbnd ( 0.314, 1.208, -0.817) ( 0.314, 1.208, -0.817) ( 0.00, 0.00, 0.00) -183: torsion ( -0.531, -0.207, -0.474) ( -0.531, -0.207, -0.474) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.114, 0.860, 2.470) ( -5.114, 0.860, 2.470) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 51 ( -0.316, -0.193, -0.505) ( -0.315, -0.192, -0.503) ( 0.06, 0.02, 0.10) -183: bond ( 0.716, -0.298, -0.826) ( 0.717, -0.297, -0.824) ( 0.10, 0.01, 0.15) -183: angle ( 1.189, -5.329, 2.958) ( 1.189, -5.328, 2.959) ( 0.03, 0.01, 0.01) -183: strbnd ( -0.047, -0.589, -0.422) ( -0.047, -0.589, -0.422) ( 0.00, 0.00, 0.00) -183: torsion ( 0.936, -0.735, 1.080) ( 0.936, -0.735, 1.080) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.110, 6.758, -3.296) ( -3.110, 6.758, -3.296) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 52 ( -0.101, -0.092, -0.176) ( -0.100, -0.090, -0.175) ( 0.01, 0.02, 0.01) -183: bond ( 1.134, -2.431, 0.852) ( 1.134, -2.428, 0.852) ( 0.05, 0.10, 0.03) -183: angle ( -3.696, -1.139, 1.674) ( -3.696, -1.138, 1.675) ( 0.01, 0.01, 0.03) -183: strbnd ( -1.209, 1.211, -0.450) ( -1.209, 1.211, -0.450) ( 0.00, 0.00, 0.00) -183: torsion ( -0.018, 0.060, 0.194) ( -0.018, 0.060, 0.194) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 3.689, 2.206, -2.447) ( 3.689, 2.206, -2.447) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 53 ( 0.304, -0.091, -0.474) ( 0.305, -0.090, -0.471) ( 0.04, 0.01, 0.12) -183: bond ( -0.341, -0.134, -0.569) ( -0.341, -0.134, -0.567) ( 0.03, 0.00, 0.14) -183: angle ( 0.912, -4.148, 0.434) ( 0.913, -4.147, 0.434) ( 0.03, 0.01, 0.01) -183: strbnd ( -0.362, -0.327, 0.331) ( -0.362, -0.327, 0.331) ( 0.00, 0.00, 0.00) -183: torsion ( 0.427, -0.471, -0.145) ( 0.427, -0.471, -0.145) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.333, 4.990, -0.524) ( -0.333, 4.990, -0.524) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 54 ( 0.047, 0.327, 0.213) ( 0.048, 0.328, 0.216) ( 0.00, 0.04, 0.06) -183: bond ( 0.044, 0.448, -1.022) ( 0.044, 0.449, -1.019) ( 0.00, 0.02, 0.28) -183: angle ( -5.073, 4.709, 1.855) ( -5.072, 4.710, 1.855) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.688, -1.108, -0.508) ( -0.688, -1.108, -0.508) ( 0.00, 0.00, 0.00) -183: torsion ( 0.301, 0.513, 0.239) ( 0.301, 0.513, 0.239) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.463, -4.236, -0.352) ( 5.463, -4.236, -0.352) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 55 ( -0.139, -0.301, 0.325) ( -0.139, -0.299, 0.327) ( 0.01, 0.06, 0.06) -183: bond ( 0.004, -0.058, -0.057) ( 0.004, -0.056, -0.056) ( 0.00, 0.01, 0.01) -183: angle ( -0.993, 1.847, -1.929) ( -0.992, 1.847, -1.929) ( 0.07, 0.01, 0.01) -183: strbnd ( -0.720, -1.271, 0.377) ( -0.720, -1.271, 0.377) ( 0.00, 0.00, 0.00) -183: torsion ( 0.101, 0.125, -0.120) ( 0.101, 0.125, -0.120) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.469, -0.945, 2.055) ( 1.469, -0.944, 2.055) ( 0.01, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 56 ( -0.037, -0.300, -0.241) ( -0.036, -0.299, -0.238) ( 0.00, 0.04, 0.06) -183: bond ( 0.176, 1.777, -3.219) ( 0.177, 1.777, -3.216) ( 0.00, 0.04, 0.08) -183: angle ( -1.373, -1.962, -1.160) ( -1.373, -1.962, -1.159) ( 0.05, 0.02, 0.01) -183: strbnd ( -0.304, 0.067, 1.171) ( -0.304, 0.067, 1.171) ( 0.00, 0.00, 0.00) -183: torsion ( -1.378, 0.531, 0.218) ( -1.378, 0.532, 0.218) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.841, -0.714, 2.749) ( 2.842, -0.714, 2.749) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 57 ( 0.041, 0.148, -0.296) ( 0.041, 0.150, -0.294) ( 0.00, 0.03, 0.06) -183: bond ( -0.135, 2.007, 2.146) ( -0.135, 2.009, 2.147) ( 0.00, 0.08, 0.08) -183: angle ( 0.451, -0.692, 0.675) ( 0.452, -0.692, 0.675) ( 0.03, 0.02, 0.02) -183: strbnd ( -0.177, -0.030, -0.939) ( -0.177, -0.030, -0.939) ( 0.00, 0.00, 0.00) -183: torsion ( -1.075, -0.300, 0.213) ( -1.075, -0.300, 0.213) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.976, -0.838, -2.392) ( 0.976, -0.838, -2.392) ( 0.02, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 58 ( -0.254, 0.017, -0.064) ( -0.254, 0.019, -0.062) ( 0.02, 0.00, 0.02) -183: bond ( -0.040, -1.500, 1.928) ( -0.040, -1.499, 1.930) ( 0.00, 0.08, 0.11) -183: angle ( -1.136, 1.312, 0.995) ( -1.135, 1.312, 0.995) ( 0.05, 0.03, 0.02) -183: strbnd ( 0.280, -0.457, -0.574) ( 0.280, -0.457, -0.574) ( 0.00, 0.00, 0.00) -183: torsion ( 0.158, 0.214, 0.170) ( 0.158, 0.214, 0.170) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.484, 0.449, -2.583) ( 0.484, 0.449, -2.583) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 59 ( -0.039, 0.371, 0.524) ( -0.039, 0.373, 0.526) ( 0.00, 0.07, 0.11) -183: bond ( 0.250, 2.246, -2.453) ( 0.250, 2.247, -2.451) ( 0.00, 0.07, 0.07) -183: angle ( -0.227, 0.092, 0.062) ( -0.226, 0.092, 0.062) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.193, -0.135, 1.231) ( -0.193, -0.135, 1.231) ( 0.00, 0.00, 0.00) -183: torsion ( 0.564, 2.085, 1.969) ( 0.564, 2.085, 1.969) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.433, -3.917, -0.285) ( -0.433, -3.917, -0.285) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 60 ( -0.063, -0.072, 0.504) ( -0.062, -0.071, 0.506) ( 0.01, 0.01, 0.13) -183: bond ( 0.260, 1.745, 3.031) ( 0.260, 1.746, 3.033) ( 0.00, 0.05, 0.08) -183: angle ( 3.751, -1.603, 0.601) ( 3.752, -1.603, 0.601) ( 0.02, 0.02, 0.01) -183: strbnd ( -0.199, -0.015, -1.540) ( -0.199, -0.015, -1.540) ( 0.00, 0.00, 0.00) -183: torsion ( -1.382, 1.853, -0.948) ( -1.382, 1.853, -0.948) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.493, -2.052, -0.640) ( -2.493, -2.052, -0.640) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 61 ( -0.281, 0.189, -0.034) ( -0.280, 0.192, -0.033) ( 0.02, 0.06, 0.00) -183: bond ( 0.133, -2.004, 0.580) ( 0.133, -2.001, 0.581) ( 0.00, 0.15, 0.02) -183: angle ( 0.076, -0.444, -1.547) ( 0.077, -0.444, -1.546) ( 0.00, 0.00, 0.04) -183: strbnd ( -0.121, -0.013, 0.295) ( -0.121, -0.013, 0.295) ( 0.00, 0.00, 0.00) -183: torsion ( 0.940, 0.033, -0.103) ( 0.940, 0.033, -0.103) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.309, 2.616, 0.740) ( -1.309, 2.616, 0.740) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 62 ( -0.037, 0.359, 0.037) ( -0.037, 0.362, 0.038) ( 0.00, 0.10, 0.00) -183: bond ( -0.580, 1.889, -0.905) ( -0.580, 1.891, -0.905) ( 0.01, 0.13, 0.05) -183: angle ( -0.273, 0.763, 1.769) ( -0.273, 0.763, 1.769) ( 0.01, 0.01, 0.02) -183: strbnd ( -0.325, 0.488, 0.279) ( -0.325, 0.488, 0.279) ( 0.00, 0.00, 0.00) -183: torsion ( 1.294, 0.792, 0.827) ( 1.294, 0.792, 0.827) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.153, -3.573, -1.933) ( -0.153, -3.573, -1.933) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 63 ( -0.297, 0.195, 0.097) ( -0.296, 0.196, 0.100) ( 0.03, 0.01, 0.03) -183: bond ( 0.610, 0.315, 1.633) ( 0.610, 0.315, 1.636) ( 0.02, 0.00, 0.18) -183: angle ( -1.418, 1.386, 0.261) ( -1.418, 1.387, 0.261) ( 0.03, 0.03, 0.00) -183: strbnd ( -0.282, 0.382, 0.365) ( -0.282, 0.382, 0.365) ( 0.00, 0.00, 0.00) -183: torsion ( 0.426, 0.990, -0.350) ( 0.426, 0.990, -0.350) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.367, -2.878, -1.812) ( 0.367, -2.878, -1.812) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 64 ( 1.903, 0.126, -0.903) ( 1.903, 0.131, -0.902) ( 0.00, 0.07, 0.08) -183: bond ( 0.052, 0.524, -0.141) ( 0.052, 0.529, -0.141) ( 0.00, 0.27, 0.01) -183: angle ( 0.150, -0.836, -3.088) ( 0.150, -0.836, -3.088) ( 0.00, 0.00, 0.02) -183: strbnd ( -0.049, -0.575, 0.050) ( -0.049, -0.575, 0.050) ( 0.00, 0.00, 0.00) -183: torsion ( 0.430, -0.034, 0.030) ( 0.430, -0.034, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.052, 1.173, 1.899) ( 0.052, 1.173, 1.900) ( 0.00, 0.00, 0.00) -183: electro ( 1.267, -0.125, 0.347) ( 1.267, -0.125, 0.347) ( 0.00, 0.00, 0.00) -183: 65 (-13.463, -0.711, 6.828) (-13.458, -0.711, 6.829) ( 0.04, 0.02, 0.01) -183: bond (-17.085, -2.760, 0.383) (-17.080, -2.760, 0.384) ( 0.03, 0.01, 0.00) -183: angle ( 0.082, -0.169, 2.424) ( 0.082, -0.169, 2.425) ( 0.00, 0.00, 0.02) -183: strbnd ( 0.390, 0.135, -0.958) ( 0.390, 0.135, -0.958) ( 0.00, 0.00, 0.00) -183: torsion ( -0.084, 0.524, 0.039) ( -0.084, 0.524, 0.039) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.216, 1.133, 7.265) ( -1.216, 1.133, 7.265) ( 0.00, 0.00, 0.00) -183: electro ( 4.450, 0.427, -2.326) ( 4.450, 0.427, -2.326) ( 0.00, 0.00, 0.00) -183: ok 14 # gradients -183: ok 15 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/bipyrrole.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -183: 1 ( -1.742, 28.428, 11.907) ( -1.764, 28.344, 12.060) ( 1.23, 0.30, 1.28) -183: bond (-17.707, 8.335, 2.191) (-17.700, 8.340, 2.193) ( 0.04, 0.06, 0.09) -183: angle ( 17.323, 25.618, 18.944) ( 17.325, 25.620, 18.945) ( 0.01, 0.01, 0.00) -183: strbnd ( -1.493, -7.945, -5.133) ( -1.494, -7.946, -5.134) ( 0.06, 0.01, 0.00) -183: torsion ( 0.601, 2.014, -3.362) ( 0.601, 2.014, -3.362) ( 0.00, 0.01, 0.02) -183: oop ( 0.117, 0.376, -0.635) ( 0.088, 0.286, -0.485) ( 0.35, 3.38, 9.52) -183: vdw ( -0.601, -0.190, -0.199) ( -0.601, -0.190, -0.199) ( 0.00, 0.00, 0.00) -183: electro ( 0.018, 0.220, 0.101) ( 0.018, 0.220, 0.101) ( 0.00, 0.00, 0.00) -183: 2 (-43.349, -2.957, -5.099) (-43.316, -2.878, -5.218) ( 0.08, 2.69, 2.34) -183: bond (-26.717, -2.707, -7.585) (-26.711, -2.702, -7.583) ( 0.02, 0.19, 0.02) -183: angle (-14.462, -4.144, -5.035) (-14.460, -4.143, -5.035) ( 0.01, 0.04, 0.01) -183: strbnd ( 0.308, 7.811, 4.693) ( 0.308, 7.811, 4.693) ( 0.01, 0.01, 0.01) -183: torsion ( -0.735, -2.026, 3.413) ( -0.735, -2.026, 3.414) ( 0.00, 0.02, 0.03) -183: oop ( -0.154, -0.448, 0.744) ( -0.128, -0.375, 0.621) ( 0.40, 3.28, 9.11) -183: vdw ( -1.663, -1.307, -1.215) ( -1.663, -1.307, -1.215) ( 0.00, 0.00, 0.00) -183: electro ( 0.073, -0.137, -0.114) ( 0.073, -0.137, -0.114) ( 0.00, 0.00, 0.00) -183: 3 ( 26.528, 25.489, 14.637) ( 26.499, 25.389, 14.815) ( 0.11, 0.39, 1.22) -183: bond ( 32.244, 7.181, 11.384) ( 32.249, 7.186, 11.386) ( 0.02, 0.06, 0.02) -183: angle ( -9.397, 6.895, 4.311) ( -9.395, 6.897, 4.311) ( 0.02, 0.02, 0.02) -183: strbnd ( 5.047, 6.760, 5.135) ( 5.046, 6.759, 5.135) ( 0.01, 0.01, 0.00) -183: torsion ( 1.173, 3.527, -5.707) ( 1.173, 3.527, -5.706) ( 0.00, 0.01, 0.01) -183: oop ( 0.194, 0.561, -0.910) ( 0.158, 0.454, -0.735) ( 0.69, 5.96, 15.93) -183: vdw ( -2.822, 0.795, 0.719) ( -2.822, 0.795, 0.719) ( 0.00, 0.00, 0.00) -183: electro ( 0.089, -0.229, -0.294) ( 0.089, -0.229, -0.294) ( 0.00, 0.00, 0.00) -183: 4 ( 30.352, 2.828, 6.301) ( 30.363, 2.860, 6.551) ( 0.04, 1.11, 3.98) -183: bond ( 44.923, 3.054, 10.850) ( 44.929, 3.058, 10.852) ( 0.01, 0.15, 0.02) -183: angle (-11.137, 3.853, 1.631) (-11.135, 3.855, 1.632) ( 0.02, 0.05, 0.04) -183: strbnd ( -0.803, -4.122, -2.305) ( -0.804, -4.123, -2.306) ( 0.08, 0.01, 0.01) -183: torsion ( -0.049, -0.229, -1.535) ( -0.049, -0.229, -1.535) ( 0.00, 0.01, 0.05) -183: oop ( -0.023, -0.118, -0.821) ( -0.020, -0.093, -0.574) ( 0.01, 0.29, 20.32) -183: vdw ( -2.511, 0.309, -1.489) ( -2.511, 0.309, -1.489) ( 0.00, 0.00, 0.00) -183: electro ( -0.048, 0.082, -0.029) ( -0.048, 0.082, -0.029) ( 0.00, 0.00, 0.00) -183: 5 ( -7.959, -75.966, -41.392) ( -7.969, -76.008, -41.306) ( 0.13, 0.05, 0.21) -183: bond ( 8.045, -42.089, -24.804) ( 8.052, -42.083, -24.802) ( 0.09, 0.01, 0.01) -183: angle (-16.828, -30.092, -21.409) (-16.826, -30.090, -21.409) ( 0.01, 0.01, 0.00) -183: strbnd ( 5.512, -1.560, 0.571) ( 5.511, -1.560, 0.570) ( 0.02, 0.01, 0.01) -183: torsion ( -1.167, -3.866, 6.122) ( -1.167, -3.866, 6.123) ( 0.00, 0.01, 0.01) -183: oop ( 0.067, 0.201, -0.328) ( 0.049, 0.152, -0.246) ( 0.12, 0.98, 2.70) -183: vdw ( -3.591, 1.489, -1.515) ( -3.591, 1.489, -1.515) ( 0.00, 0.00, 0.00) -183: electro ( 0.003, -0.050, -0.029) ( 0.003, -0.050, -0.029) ( 0.00, 0.00, 0.00) -183: 6 (-30.275, -4.989, 10.254) (-30.271, -4.995, 9.731) ( 0.01, 0.12, 5.10) -183: bond (-46.066, -5.896, 0.687) (-46.059, -5.889, 0.688) ( 0.01, 0.11, 0.01) -183: angle ( 11.582, -5.904, 1.352) ( 11.584, -5.902, 1.352) ( 0.02, 0.04, 0.01) -183: strbnd ( 1.321, 5.298, 0.111) ( 1.319, 5.297, 0.111) ( 0.08, 0.01, 0.00) -183: torsion ( 0.044, 1.140, 6.540) ( 0.044, 1.140, 6.541) ( 0.00, 0.01, 0.02) -183: oop ( -0.012, 0.131, 2.561) ( -0.015, 0.116, 2.037) ( 0.00, 0.19, 20.47) -183: vdw ( 2.802, 0.309, -0.945) ( 2.802, 0.309, -0.945) ( 0.00, 0.00, 0.00) -183: electro ( 0.053, -0.066, -0.053) ( 0.053, -0.066, -0.053) ( 0.00, 0.00, 0.00) -183: 7 ( 12.681, 86.824, -19.019) ( 12.702, 86.782, -19.289) ( 0.17, 0.05, 1.42) -183: bond ( -5.030, 48.598, -6.009) ( -5.023, 48.605, -6.009) ( 0.14, 0.01, 0.00) -183: angle ( 20.610, 38.351, -5.278) ( 20.612, 38.353, -5.277) ( 0.01, 0.01, 0.00) -183: strbnd ( -7.020, 1.621, -1.168) ( -7.021, 1.621, -1.168) ( 0.02, 0.02, 0.01) -183: torsion ( 0.098, -1.110, -6.501) ( 0.098, -1.110, -6.500) ( 0.00, 0.00, 0.01) -183: oop ( 0.002, 0.211, 1.179) ( 0.015, 0.160, 0.909) ( 0.00, 1.08, 22.95) -183: vdw ( 4.021, -0.905, -1.238) ( 4.021, -0.905, -1.238) ( 0.00, 0.00, 0.00) -183: electro ( -0.001, 0.057, -0.004) ( -0.001, 0.057, -0.004) ( 0.00, 0.00, 0.00) -183: 8 ( -0.291, -31.753, 6.515) ( -0.281, -31.746, 6.468) ( 0.30, 0.02, 0.71) -183: bond ( 17.320, -9.193, 0.193) ( 17.327, -9.187, 0.193) ( 0.04, 0.07, 0.00) -183: angle (-21.343, -31.556, 3.930) (-21.342, -31.553, 3.930) ( 0.01, 0.01, 0.00) -183: strbnd ( 3.117, 8.773, -0.540) ( 3.116, 8.771, -0.540) ( 0.03, 0.01, 0.00) -183: torsion ( 0.062, 0.254, 3.026) ( 0.062, 0.254, 3.027) ( 0.00, 0.00, 0.04) -183: oop ( -0.019, -0.027, -0.085) ( -0.016, -0.028, -0.132) ( 0.00, 0.00, 0.40) -183: vdw ( 0.599, 0.238, -0.003) ( 0.599, 0.238, -0.003) ( 0.00, 0.00, 0.00) -183: electro ( -0.028, -0.242, -0.006) ( -0.028, -0.242, -0.006) ( 0.00, 0.00, 0.00) -183: 9 ( 44.982, 3.387, 2.990) ( 44.985, 3.386, 2.902) ( 0.01, 0.03, 2.94) -183: bond ( 27.504, 4.642, -1.536) ( 27.511, 4.648, -1.536) ( 0.02, 0.14, 0.00) -183: angle ( 15.991, 5.308, -0.805) ( 15.993, 5.309, -0.804) ( 0.01, 0.04, 0.01) -183: strbnd ( -0.547, -8.870, 0.817) ( -0.547, -8.870, 0.817) ( 0.03, 0.01, 0.00) -183: torsion ( 0.167, 0.437, 4.249) ( 0.167, 0.437, 4.250) ( 0.00, 0.00, 0.03) -183: oop ( 0.027, 0.073, 0.647) ( 0.022, 0.064, 0.558) ( 0.01, 0.07, 5.77) -183: vdw ( 1.899, 1.622, -0.325) ( 1.899, 1.622, -0.325) ( 0.00, 0.00, 0.00) -183: electro ( -0.060, 0.176, -0.057) ( -0.060, 0.176, -0.057) ( 0.00, 0.00, 0.00) -183: 10 (-30.774, -26.770, -2.379) (-30.760, -26.705, -1.847) ( 0.04, 0.25, 22.36) -183: bond (-33.338, -10.219, 2.044) (-33.333, -10.213, 2.044) ( 0.02, 0.06, 0.00) -183: angle ( 5.728, -6.663, 4.844) ( 5.730, -6.662, 4.844) ( 0.04, 0.03, 0.01) -183: strbnd ( -5.454, -7.832, 0.921) ( -5.455, -7.833, 0.921) ( 0.01, 0.01, 0.00) -183: torsion ( -0.215, -0.970, -8.075) ( -0.215, -0.970, -8.074) ( 0.00, 0.00, 0.01) -183: oop ( -0.036, -0.302, -2.716) ( -0.029, -0.244, -2.185) ( 0.02, 1.75, 19.54) -183: vdw ( 2.593, -1.118, 0.786) ( 2.593, -1.118, 0.786) ( 0.00, 0.00, 0.00) -183: electro ( -0.051, 0.334, -0.183) ( -0.051, 0.334, -0.183) ( 0.00, 0.00, 0.00) -183: 11 (-26.667, -22.028, 3.570) (-26.663, -22.040, 3.403) ( 0.01, 0.05, 4.70) -183: bond ( -1.917, -0.727, -0.074) ( -1.913, -0.722, -0.070) ( 0.20, 0.32, 0.03) -183: angle (-29.136, -26.052, 2.735) (-29.134, -26.050, 2.736) ( 0.01, 0.01, 0.05) -183: strbnd ( 4.010, 7.688, -1.200) ( 4.009, 7.687, -1.200) ( 0.01, 0.02, 0.04) -183: torsion ( 0.015, 0.059, 0.642) ( 0.015, 0.059, 0.642) ( 0.00, 0.00, 0.01) -183: oop ( 0.009, 0.064, 0.656) ( 0.007, 0.046, 0.483) ( 0.00, 0.11, 11.35) -183: vdw ( 0.354, -2.969, 0.608) ( 0.354, -2.969, 0.608) ( 0.00, 0.00, 0.00) -183: electro ( -0.002, -0.091, 0.203) ( -0.002, -0.091, 0.203) ( 0.00, 0.00, 0.00) -183: 12 ( -2.870, 3.726, -2.257) ( -2.866, 3.733, -2.186) ( 0.13, 0.18, 3.13) -183: bond ( -1.203, -0.681, 0.064) ( -1.200, -0.680, 0.064) ( 0.25, 0.07, 0.00) -183: angle ( -3.337, 5.858, -0.289) ( -3.337, 5.858, -0.289) ( 0.00, 0.01, 0.00) -183: strbnd ( 0.884, -1.534, 0.070) ( 0.884, -1.534, 0.070) ( 0.00, 0.00, 0.00) -183: torsion ( -0.026, -0.127, -1.856) ( -0.026, -0.127, -1.856) ( 0.00, 0.00, 0.02) -183: oop ( -0.003, -0.017, -0.242) ( -0.002, -0.012, -0.171) ( 0.00, 0.01, 1.70) -183: vdw ( 0.644, 0.265, -0.021) ( 0.644, 0.265, -0.021) ( 0.00, 0.00, 0.00) -183: electro ( 0.172, -0.037, 0.018) ( 0.172, -0.037, 0.018) ( 0.00, 0.00, 0.00) -183: 13 ( -3.039, -3.637, -0.645) ( -3.036, -3.632, -0.621) ( 0.10, 0.13, 1.57) -183: bond ( -1.376, 1.267, -0.103) ( -1.374, 1.269, -0.103) ( 0.15, 0.14, 0.00) -183: angle ( -4.815, -5.170, 0.545) ( -4.815, -5.170, 0.545) ( 0.01, 0.01, 0.00) -183: strbnd ( 1.880, 0.883, -0.174) ( 1.880, 0.883, -0.174) ( 0.00, 0.00, 0.00) -183: torsion ( -0.019, -0.089, -0.837) ( -0.019, -0.089, -0.837) ( 0.00, 0.00, 0.03) -183: oop ( -0.002, -0.010, -0.098) ( -0.002, -0.008, -0.074) ( 0.00, 0.00, 0.23) -183: vdw ( 1.159, -0.292, -0.017) ( 1.159, -0.292, -0.017) ( 0.00, 0.00, 0.00) -183: electro ( 0.134, -0.226, 0.039) ( 0.134, -0.226, 0.039) ( 0.00, 0.00, 0.00) -183: 14 ( 26.477, 19.962, 14.448) ( 26.502, 20.025, 14.358) ( 0.09, 0.32, 0.62) -183: bond ( 2.000, 0.807, 0.393) ( 2.004, 0.812, 0.397) ( 0.19, 0.36, 0.17) -183: angle ( 29.017, 24.625, 15.667) ( 29.019, 24.627, 15.669) ( 0.01, 0.01, 0.01) -183: strbnd ( -3.684, -7.464, -4.429) ( -3.685, -7.465, -4.430) ( 0.02, 0.01, 0.02) -183: torsion ( -0.089, -0.284, 0.463) ( -0.089, -0.284, 0.463) ( 0.00, 0.00, 0.01) -183: oop ( -0.074, -0.220, 0.362) ( -0.055, -0.162, 0.267) ( 0.14, 1.28, 3.46) -183: vdw ( -0.663, 2.502, 1.775) ( -0.663, 2.502, 1.775) ( 0.00, 0.00, 0.00) -183: electro ( -0.030, -0.005, 0.217) ( -0.030, -0.005, 0.217) ( 0.00, 0.00, 0.00) -183: 15 ( 3.238, -4.313, -1.243) ( 3.260, -4.253, -1.338) ( 0.67, 1.38, 7.68) -183: bond ( 1.169, 0.545, 0.557) ( 1.172, 0.545, 0.558) ( 0.23, 0.03, 0.03) -183: angle ( 3.953, -5.603, -2.827) ( 3.953, -5.602, -2.827) ( 0.00, 0.01, 0.00) -183: strbnd ( -0.998, 1.310, 0.666) ( -0.998, 1.310, 0.666) ( 0.00, 0.00, 0.00) -183: torsion ( -0.049, -0.169, 0.268) ( -0.049, -0.169, 0.269) ( 0.00, 0.00, 0.01) -183: oop ( -0.064, -0.204, 0.334) ( -0.045, -0.145, 0.237) ( 0.12, 1.19, 3.22) -183: vdw ( -0.604, -0.224, -0.242) ( -0.604, -0.224, -0.242) ( 0.00, 0.00, 0.00) -183: electro ( -0.168, 0.032, 0.001) ( -0.168, 0.032, 0.001) ( 0.00, 0.00, 0.00) -183: 16 ( 2.827, 3.165, 1.873) ( 2.825, 3.154, 1.894) ( 0.07, 0.35, 1.16) -183: bond ( 1.377, -1.119, -0.400) ( 1.379, -1.118, -0.400) ( 0.16, 0.13, 0.01) -183: angle ( 4.447, 4.280, 3.375) ( 4.447, 4.280, 3.375) ( 0.01, 0.01, 0.01) -183: strbnd ( -1.774, -0.686, -0.825) ( -1.774, -0.686, -0.825) ( 0.00, 0.00, 0.00) -183: torsion ( 0.054, 0.148, -0.229) ( 0.054, 0.148, -0.229) ( 0.00, 0.00, 0.01) -183: oop ( 0.018, 0.053, -0.087) ( 0.013, 0.040, -0.065) ( 0.01, 0.07, 0.18) -183: vdw ( -1.150, 0.297, -0.072) ( -1.149, 0.297, -0.072) ( 0.00, 0.00, 0.00) -183: electro ( -0.145, 0.192, 0.110) ( -0.145, 0.192, 0.110) ( 0.00, 0.00, 0.00) -183: 17 ( 10.855, 29.221, 17.768) ( 10.869, 29.262, 17.706) ( 0.13, 0.14, 0.35) -183: bond ( -3.169, 26.110, 15.008) ( -3.169, 26.113, 15.009) ( 0.01, 0.01, 0.01) -183: angle ( 14.067, 0.347, 2.366) ( 14.068, 0.347, 2.366) ( 0.01, 0.00, 0.00) -183: strbnd ( -0.226, 2.694, 1.435) ( -0.226, 2.694, 1.435) ( 0.00, 0.00, 0.00) -183: torsion ( 0.187, 0.538, -0.897) ( 0.187, 0.538, -0.897) ( 0.00, 0.00, 0.01) -183: oop ( -0.055, -0.172, 0.287) ( -0.042, -0.134, 0.224) ( 0.07, 0.65, 1.81) -183: vdw ( -0.563, -0.467, -0.562) ( -0.563, -0.467, -0.562) ( 0.00, 0.00, 0.00) -183: electro ( 0.615, 0.171, 0.131) ( 0.615, 0.171, 0.131) ( 0.00, 0.00, 0.00) -183: 18 (-14.723, -32.439, 10.525) (-14.730, -32.402, 10.710) ( 0.05, 0.11, 1.75) -183: bond ( 1.321, -29.709, 5.246) ( 1.321, -29.705, 5.247) ( 0.01, 0.01, 0.01) -183: angle (-16.050, -0.489, 1.274) (-16.050, -0.489, 1.274) ( 0.01, 0.00, 0.00) -183: strbnd ( 0.072, -3.233, 0.861) ( 0.072, -3.233, 0.861) ( 0.00, 0.00, 0.00) -183: torsion ( -0.052, 0.751, 4.265) ( -0.052, 0.751, 4.266) ( 0.00, 0.00, 0.00) -183: oop ( 0.009, -0.150, -0.851) ( 0.001, -0.118, -0.667) ( 0.01, 0.48, 15.66) -183: vdw ( 0.603, 0.572, -0.221) ( 0.603, 0.572, -0.221) ( 0.00, 0.00, 0.00) -183: electro ( -0.625, -0.180, -0.050) ( -0.625, -0.180, -0.050) ( 0.00, 0.00, 0.00) -183: 19 ( -9.549, -16.055, -9.499) ( -9.547, -16.054, -9.498) ( 0.02, 0.01, 0.01) -183: bond ( 6.549, -6.489, -5.236) ( 6.550, -6.488, -5.235) ( 0.02, 0.02, 0.02) -183: angle (-15.891, -11.333, -5.837) (-15.890, -11.333, -5.837) ( 0.00, 0.00, 0.01) -183: strbnd ( -1.046, 0.503, 0.436) ( -1.046, 0.503, 0.436) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.839, 1.264, 1.139) ( 0.839, 1.264, 1.139) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( -6.872, -6.628, -8.449) ( -6.870, -6.627, -8.448) ( 0.02, 0.01, 0.02) -183: bond ( -7.287, 3.445, -8.054) ( -7.286, 3.445, -8.052) ( 0.02, 0.01, 0.02) -183: angle ( -1.156, -10.327, -3.372) ( -1.156, -10.326, -3.372) ( 0.02, 0.01, 0.01) -183: strbnd ( 1.415, -1.060, 1.430) ( 1.415, -1.060, 1.430) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.156, 1.313, 1.547) ( 0.156, 1.313, 1.547) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 ( -5.154, -11.419, -3.897) ( -5.153, -11.418, -3.895) ( 0.02, 0.01, 0.04) -183: bond ( -5.951, -7.142, 6.246) ( -5.950, -7.141, 6.247) ( 0.02, 0.02, 0.02) -183: angle ( -0.744, -6.990, -8.698) ( -0.743, -6.990, -8.698) ( 0.02, 0.00, 0.01) -183: strbnd ( 1.377, 1.441, -1.809) ( 1.377, 1.441, -1.809) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.163, 1.273, 0.365) ( 0.163, 1.273, 0.365) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( 6.707, 14.950, -4.095) ( 6.709, 14.951, -4.094) ( 0.04, 0.00, 0.03) -183: bond ( 10.180, 0.038, -5.182) ( 10.183, 0.038, -5.181) ( 0.02, 0.00, 0.01) -183: angle ( -0.643, 16.864, -1.139) ( -0.642, 16.864, -1.139) ( 0.01, 0.00, 0.03) -183: strbnd ( -2.565, 0.430, 1.327) ( -2.565, 0.430, 1.327) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.266, -2.382, 0.899) ( -0.266, -2.382, 0.899) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( 7.712, 7.044, 4.929) ( 7.712, 7.045, 4.931) ( 0.01, 0.01, 0.05) -183: bond ( 2.115, 4.636, 9.930) ( 2.115, 4.637, 9.932) ( 0.01, 0.01, 0.02) -183: angle ( 6.274, 3.725, -3.075) ( 6.274, 3.725, -3.075) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.199, -0.342, -1.642) ( -0.199, -0.342, -1.642) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.477, -0.975, -0.284) ( -0.477, -0.975, -0.284) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( 10.798, 13.827, -7.791) ( 10.799, 13.829, -7.790) ( 0.01, 0.01, 0.02) -183: bond ( -5.076, 7.231, -5.839) ( -5.075, 7.232, -5.838) ( 0.01, 0.02, 0.02) -183: angle ( 15.920, 8.574, -3.218) ( 15.920, 8.575, -3.218) ( 0.00, 0.00, 0.01) -183: strbnd ( 0.876, -0.556, 0.755) ( 0.876, -0.556, 0.755) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.922, -1.422, 0.511) ( -0.922, -1.422, 0.511) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 16 # gradients -183: ok 17 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/buckyball.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -183: 1 ( 75.919, 23.900, -8.357) ( 75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -183: bond ( 43.256, 7.487, -14.578) ( 43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -183: angle ( -0.077, 0.026, -0.013) ( -0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -183: strbnd ( 27.650, 7.696, -4.671) ( 27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -183: torsion ( -0.018, 0.018, 0.030) ( -0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( -0.004, 0.006, 0.012) ( -0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( 5.113, 8.667, 10.865) ( 5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 2 ( -0.007, 70.694, -37.613) ( 0.000, 70.701, -37.611) ( 0.00, 0.01, 0.01) -183: bond ( -0.003, 34.123, -31.161) ( 0.000, 34.128, -31.160) ( 0.00, 0.01, 0.00) -183: angle ( -0.002, 0.021, -0.051) ( 0.000, 0.022, -0.051) ( 0.00, 0.00, 0.00) -183: strbnd ( -0.001, 24.741, -15.277) ( 0.000, 24.742, -15.276) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, -0.007, -0.022) ( -0.000, -0.006, -0.021) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.005, -0.010) ( -0.000, -0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, 11.821, 8.908) ( 0.000, 11.821, 8.908) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( -0.007, -70.710, -37.613) ( 0.000, -70.701, -37.611) ( 0.00, 0.01, 0.01) -183: bond ( -0.003, -34.133, -31.161) ( 0.000, -34.128, -31.160) ( 0.00, 0.01, 0.00) -183: angle ( -0.002, -0.024, -0.051) ( 0.000, -0.022, -0.051) ( 0.00, 0.00, 0.00) -183: strbnd ( -0.001, -24.743, -15.277) ( 0.000, -24.742, -15.276) ( 0.00, 0.00, 0.00) -183: torsion ( -0.000, 0.006, -0.022) ( 0.000, 0.006, -0.021) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.005, -0.010) ( 0.000, 0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, -11.821, 8.908) ( -0.000, -11.821, 8.908) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 ( 75.919, -23.913, -8.357) ( 75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -183: bond ( 43.256, -7.494, -14.578) ( 43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -183: angle ( -0.077, -0.029, -0.013) ( -0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -183: strbnd ( 27.650, -7.698, -4.671) ( 27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -183: torsion ( -0.018, -0.018, 0.030) ( -0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( -0.004, -0.006, 0.012) ( -0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( 5.113, -8.667, 10.865) ( 5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 5 (-38.554, 47.292, -52.215) (-38.549, 47.297, -52.209) ( 0.01, 0.01, 0.01) -183: bond (-12.136, 26.876, -35.755) (-12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) -183: angle ( -0.007, 0.078, 0.012) ( -0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) -183: strbnd (-12.414, 17.157, -20.001) (-12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) -183: torsion ( 0.017, 0.014, -0.020) ( 0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, 0.002, -0.006) ( 0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw (-14.019, 3.164, 3.556) (-14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 6 (-38.554, -47.306, -52.215) (-38.549, -47.297, -52.209) ( 0.01, 0.02, 0.01) -183: bond (-12.136, -26.884, -35.755) (-12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) -183: angle ( -0.007, -0.081, 0.012) ( -0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) -183: strbnd (-12.414, -17.160, -20.001) (-12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -183: torsion ( 0.017, -0.014, -0.020) ( 0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, -0.002, -0.006) ( 0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw (-14.019, -3.165, 3.556) (-14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 7 (-75.934, 23.900, -8.357) (-75.928, 23.905, -8.353) ( 0.01, 0.02, 0.04) -183: bond (-43.264, 7.487, -14.578) (-43.260, 7.491, -14.577) ( 0.01, 0.04, 0.01) -183: angle ( 0.075, 0.026, -0.013) ( 0.076, 0.028, -0.012) ( 0.01, 0.00, 0.00) -183: strbnd (-27.652, 7.696, -4.671) (-27.651, 7.697, -4.670) ( 0.00, 0.01, 0.01) -183: torsion ( 0.017, 0.018, 0.030) ( 0.018, 0.018, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( 0.004, 0.006, 0.012) ( 0.002, 0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -5.113, 8.667, 10.865) ( -5.113, 8.667, 10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 8 (-75.934, -23.913, -8.357) (-75.928, -23.905, -8.353) ( 0.01, 0.03, 0.04) -183: bond (-43.264, -7.494, -14.578) (-43.260, -7.491, -14.577) ( 0.01, 0.04, 0.01) -183: angle ( 0.075, -0.029, -0.013) ( 0.076, -0.028, -0.012) ( 0.01, 0.00, 0.00) -183: strbnd (-27.652, -7.698, -4.671) (-27.651, -7.697, -4.670) ( 0.00, 0.01, 0.01) -183: torsion ( 0.017, -0.018, 0.030) ( 0.018, -0.018, 0.030) ( 0.00, 0.00, 0.00) -183: oop ( 0.004, -0.006, 0.012) ( 0.002, -0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -5.113, -8.667, 10.865) ( -5.113, -8.667, 10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( 47.292, 52.205, 38.542) ( 47.297, 52.209, 38.549) ( 0.01, 0.01, 0.02) -183: bond ( 26.876, 35.751, 12.130) ( 26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) -183: angle ( 0.078, -0.014, 0.005) ( 0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) -183: strbnd ( 17.157, 20.000, 12.412) ( 17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) -183: torsion ( 0.014, 0.019, -0.017) ( 0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) -183: oop ( 0.002, 0.006, -0.006) ( 0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -183: vdw ( 3.164, -3.556, 14.019) ( 3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 10 ( 8.348, 75.919, 23.900) ( 8.353, 75.928, 23.905) ( 0.06, 0.01, 0.02) -183: bond ( 14.575, 43.256, 7.487) ( 14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) -183: angle ( 0.011, -0.077, 0.026) ( 0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( 4.670, 27.650, 7.696) ( 4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) -183: torsion ( -0.031, -0.018, 0.018) ( -0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.012, -0.004, 0.006) ( -0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) -183: vdw (-10.865, 5.113, 8.667) (-10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 11 ( 8.348, -75.934, 23.900) ( 8.353, -75.928, 23.905) ( 0.06, 0.01, 0.02) -183: bond ( 14.575, -43.264, 7.487) ( 14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) -183: angle ( 0.011, 0.075, 0.026) ( 0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( 4.670, -27.652, 7.696) ( 4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) -183: torsion ( -0.031, 0.017, 0.018) ( -0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.012, 0.004, 0.006) ( -0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) -183: vdw (-10.865, -5.113, 8.667) (-10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 12 ( 47.292, -52.215, 38.542) ( 47.297, -52.209, 38.549) ( 0.01, 0.01, 0.02) -183: bond ( 26.876, -35.755, 12.130) ( 26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) -183: angle ( 0.078, 0.012, 0.005) ( 0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) -183: strbnd ( 17.157, -20.001, 12.412) ( 17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) -183: torsion ( 0.014, -0.020, -0.017) ( 0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) -183: oop ( 0.002, -0.006, -0.006) ( 0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) -183: vdw ( 3.164, 3.556, 14.019) ( 3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 ( 52.205, -38.554, -47.306) ( 52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) -183: bond ( 35.751, -12.136, -26.884) ( 35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) -183: angle ( -0.014, -0.007, -0.081) ( -0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) -183: strbnd ( 20.000, -12.414, -17.160) ( 20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) -183: torsion ( 0.019, 0.017, -0.014) ( 0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, 0.005, -0.002) ( 0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -3.556, -14.019, -3.165) ( -3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 14 (-23.913, 8.348, -75.934) (-23.905, 8.353, -75.928) ( 0.03, 0.06, 0.01) -183: bond ( -7.494, 14.575, -43.264) ( -7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) -183: angle ( -0.029, 0.011, 0.075) ( -0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( -7.698, 4.670, -27.652) ( -7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) -183: torsion ( -0.018, -0.031, 0.017) ( -0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, -0.012, 0.004) ( -0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( -8.667, -10.865, -5.113) ( -8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 15 ( 52.205, -38.554, 47.292) ( 52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) -183: bond ( 35.751, -12.136, 26.876) ( 35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) -183: angle ( -0.014, -0.007, 0.078) ( -0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) -183: strbnd ( 20.000, -12.414, 17.157) ( 20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) -183: torsion ( 0.019, 0.017, 0.014) ( 0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, 0.005, 0.002) ( 0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -3.556, -14.019, 3.164) ( -3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 16 (-70.710, 37.607, -0.007) (-70.701, 37.611, -0.000) ( 0.01, 0.01, 0.00) -183: bond (-34.133, 31.159, -0.003) (-34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( -0.024, 0.050, -0.002) ( -0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) -183: strbnd (-24.743, 15.275, -0.001) (-24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( 0.006, 0.020, -0.000) ( 0.006, 0.021, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, 0.010, -0.000) ( 0.005, 0.011, -0.000) ( 0.00, 0.00, 0.00) -183: vdw (-11.821, -8.908, -0.000) (-11.821, -8.908, -0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 17 ( 38.542, -47.306, -52.215) ( 38.549, -47.297, -52.209) ( 0.02, 0.02, 0.01) -183: bond ( 12.130, -26.884, -35.755) ( 12.133, -26.880, -35.753) ( 0.03, 0.01, 0.01) -183: angle ( 0.005, -0.081, 0.012) ( 0.006, -0.079, 0.013) ( 0.00, 0.01, 0.00) -183: strbnd ( 12.412, -17.160, -20.001) ( 12.413, -17.159, -20.000) ( 0.01, 0.01, 0.00) -183: torsion ( -0.017, -0.014, -0.020) ( -0.017, -0.014, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, -0.002, -0.006) ( -0.004, -0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 14.019, -3.165, 3.556) ( 14.019, -3.165, 3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 18 (-47.306, 52.205, 38.542) (-47.297, 52.209, 38.549) ( 0.02, 0.01, 0.02) -183: bond (-26.884, 35.751, 12.130) (-26.880, 35.753, 12.133) ( 0.01, 0.01, 0.03) -183: angle ( -0.081, -0.014, 0.005) ( -0.079, -0.013, 0.006) ( 0.01, 0.00, 0.00) -183: strbnd (-17.160, 20.000, 12.412) (-17.159, 20.000, 12.413) ( 0.01, 0.00, 0.01) -183: torsion ( -0.014, 0.019, -0.017) ( -0.014, 0.019, -0.017) ( 0.00, 0.00, 0.00) -183: oop ( -0.002, 0.006, -0.006) ( -0.001, 0.005, -0.004) ( 0.00, 0.00, 0.00) -183: vdw ( -3.165, -3.556, 14.019) ( -3.165, -3.556, 14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 19 (-23.913, 8.348, 75.919) (-23.905, 8.353, 75.928) ( 0.03, 0.06, 0.01) -183: bond ( -7.494, 14.575, 43.256) ( -7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) -183: angle ( -0.029, 0.011, -0.077) ( -0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( -7.698, 4.670, 27.650) ( -7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) -183: torsion ( -0.018, -0.031, -0.018) ( -0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, -0.012, -0.004) ( -0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( -8.667, -10.865, 5.113) ( -8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( 23.900, 8.348, -75.934) ( 23.905, 8.353, -75.928) ( 0.02, 0.06, 0.01) -183: bond ( 7.487, 14.575, -43.264) ( 7.491, 14.577, -43.260) ( 0.04, 0.01, 0.01) -183: angle ( 0.026, 0.011, 0.075) ( 0.028, 0.012, 0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( 7.696, 4.670, -27.652) ( 7.697, 4.670, -27.651) ( 0.01, 0.01, 0.00) -183: torsion ( 0.018, -0.031, 0.017) ( 0.018, -0.030, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, -0.012, 0.004) ( 0.005, -0.011, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 8.667, -10.865, -5.113) ( 8.667, -10.865, -5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 ( 38.542, 47.292, -52.215) ( 38.549, 47.297, -52.209) ( 0.02, 0.01, 0.01) -183: bond ( 12.130, 26.876, -35.755) ( 12.133, 26.880, -35.753) ( 0.03, 0.01, 0.01) -183: angle ( 0.005, 0.078, 0.012) ( 0.006, 0.079, 0.013) ( 0.00, 0.01, 0.00) -183: strbnd ( 12.412, 17.157, -20.001) ( 12.413, 17.159, -20.000) ( 0.01, 0.01, 0.00) -183: torsion ( -0.017, 0.014, -0.020) ( -0.017, 0.014, -0.019) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, 0.002, -0.006) ( -0.004, 0.001, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 14.019, 3.164, 3.556) ( 14.019, 3.165, 3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( 37.607, -0.007, 70.694) ( 37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) -183: bond ( 31.159, -0.003, 34.123) ( 31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) -183: angle ( 0.050, -0.002, 0.021) ( 0.051, 0.000, 0.022) ( 0.00, 0.00, 0.00) -183: strbnd ( 15.275, -0.001, 24.741) ( 15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) -183: torsion ( 0.020, -0.000, -0.007) ( 0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) -183: oop ( 0.010, -0.000, -0.005) ( 0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( -8.908, -0.000, 11.821) ( -8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( 52.205, 38.542, -47.306) ( 52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) -183: bond ( 35.751, 12.130, -26.884) ( 35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) -183: angle ( -0.014, 0.005, -0.081) ( -0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) -183: strbnd ( 20.000, 12.412, -17.160) ( 20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) -183: torsion ( 0.019, -0.017, -0.014) ( 0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, -0.006, -0.002) ( 0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -3.556, 14.019, -3.165) ( -3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( -8.357, -75.934, 23.900) ( -8.353, -75.928, 23.905) ( 0.04, 0.01, 0.02) -183: bond (-14.578, -43.264, 7.487) (-14.577, -43.260, 7.491) ( 0.01, 0.01, 0.04) -183: angle ( -0.013, 0.075, 0.026) ( -0.012, 0.076, 0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( -4.671, -27.652, 7.696) ( -4.670, -27.651, 7.697) ( 0.01, 0.00, 0.01) -183: torsion ( 0.030, 0.017, 0.018) ( 0.030, 0.018, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.012, 0.004, 0.006) ( 0.011, 0.002, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 10.865, -5.113, 8.667) ( 10.865, -5.113, 8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 (-23.913, -8.357, -75.934) (-23.905, -8.353, -75.928) ( 0.03, 0.04, 0.01) -183: bond ( -7.494, -14.578, -43.264) ( -7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) -183: angle ( -0.029, -0.013, 0.075) ( -0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( -7.698, -4.671, -27.652) ( -7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) -183: torsion ( -0.018, 0.030, 0.017) ( -0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, 0.012, 0.004) ( -0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( -8.667, 10.865, -5.113) ( -8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 (-47.306, -52.215, 38.542) (-47.297, -52.209, 38.549) ( 0.02, 0.01, 0.02) -183: bond (-26.884, -35.755, 12.130) (-26.880, -35.753, 12.133) ( 0.01, 0.01, 0.03) -183: angle ( -0.081, 0.012, 0.005) ( -0.079, 0.013, 0.006) ( 0.01, 0.00, 0.00) -183: strbnd (-17.160, -20.001, 12.412) (-17.159, -20.000, 12.413) ( 0.01, 0.00, 0.01) -183: torsion ( -0.014, -0.020, -0.017) ( -0.014, -0.019, -0.017) ( 0.00, 0.00, 0.00) -183: oop ( -0.002, -0.006, -0.006) ( -0.001, -0.005, -0.004) ( 0.00, 0.00, 0.00) -183: vdw ( -3.165, 3.556, 14.019) ( -3.165, 3.556, 14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 27 ( 52.205, 38.542, 47.292) ( 52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) -183: bond ( 35.751, 12.130, 26.876) ( 35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) -183: angle ( -0.014, 0.005, 0.078) ( -0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) -183: strbnd ( 20.000, 12.412, 17.157) ( 20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) -183: torsion ( 0.019, -0.017, 0.014) ( 0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, -0.006, 0.002) ( 0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( -3.556, 14.019, 3.164) ( -3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 (-70.710, -37.613, -0.007) (-70.701, -37.611, -0.000) ( 0.01, 0.01, 0.00) -183: bond (-34.133, -31.161, -0.003) (-34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( -0.024, -0.051, -0.002) ( -0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) -183: strbnd (-24.743, -15.277, -0.001) (-24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( 0.006, -0.022, -0.000) ( 0.006, -0.021, -0.000) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, -0.010, -0.000) ( 0.005, -0.011, -0.000) ( 0.00, 0.00, 0.00) -183: vdw (-11.821, 8.908, -0.000) (-11.821, 8.908, -0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 29 ( 23.900, -8.357, -75.934) ( 23.905, -8.353, -75.928) ( 0.02, 0.04, 0.01) -183: bond ( 7.487, -14.578, -43.264) ( 7.491, -14.577, -43.260) ( 0.04, 0.01, 0.01) -183: angle ( 0.026, -0.013, 0.075) ( 0.028, -0.012, 0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( 7.696, -4.671, -27.652) ( 7.697, -4.670, -27.651) ( 0.01, 0.01, 0.00) -183: torsion ( 0.018, 0.030, 0.017) ( 0.018, 0.030, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, 0.012, 0.004) ( 0.005, 0.011, 0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 8.667, 10.865, -5.113) ( 8.667, 10.865, -5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( 70.694, 37.607, -0.007) ( 70.701, 37.611, 0.000) ( 0.01, 0.01, 0.00) -183: bond ( 34.123, 31.159, -0.003) ( 34.128, 31.160, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( 0.021, 0.050, -0.002) ( 0.022, 0.051, -0.000) ( 0.00, 0.00, 0.00) -183: strbnd ( 24.741, 15.275, -0.001) ( 24.742, 15.276, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.007, 0.020, -0.000) ( -0.006, 0.021, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.005, 0.010, -0.000) ( -0.005, 0.011, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 11.821, -8.908, -0.000) ( 11.821, -8.908, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 31 ( 37.607, -0.007, -70.710) ( 37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) -183: bond ( 31.159, -0.003, -34.133) ( 31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) -183: angle ( 0.050, -0.002, -0.024) ( 0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) -183: strbnd ( 15.275, -0.001, -24.743) ( 15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) -183: torsion ( 0.020, -0.000, 0.006) ( 0.021, -0.000, 0.006) ( 0.00, 0.00, 0.00) -183: oop ( 0.010, -0.000, 0.005) ( 0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( -8.908, -0.000, -11.821) ( -8.908, 0.000, -11.821) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( -8.357, 75.919, 23.900) ( -8.353, 75.928, 23.905) ( 0.04, 0.01, 0.02) -183: bond (-14.578, 43.256, 7.487) (-14.577, 43.260, 7.491) ( 0.01, 0.01, 0.04) -183: angle ( -0.013, -0.077, 0.026) ( -0.012, -0.076, 0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( -4.671, 27.650, 7.696) ( -4.670, 27.651, 7.697) ( 0.01, 0.00, 0.01) -183: torsion ( 0.030, -0.018, 0.018) ( 0.030, -0.018, 0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.012, -0.004, 0.006) ( 0.011, -0.002, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 10.865, 5.113, 8.667) ( 10.865, 5.113, 8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 (-23.913, -8.357, 75.919) (-23.905, -8.353, 75.928) ( 0.03, 0.04, 0.01) -183: bond ( -7.494, -14.578, 43.256) ( -7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) -183: angle ( -0.029, -0.013, -0.077) ( -0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( -7.698, -4.671, 27.650) ( -7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) -183: torsion ( -0.018, 0.030, -0.018) ( -0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, 0.012, -0.004) ( -0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( -8.667, 10.865, 5.113) ( -8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 34 ( 70.694, -37.613, -0.007) ( 70.701, -37.611, 0.000) ( 0.01, 0.01, 0.00) -183: bond ( 34.123, -31.161, -0.003) ( 34.128, -31.160, 0.000) ( 0.01, 0.00, 0.00) -183: angle ( 0.021, -0.051, -0.002) ( 0.022, -0.051, -0.000) ( 0.00, 0.00, 0.00) -183: strbnd ( 24.741, -15.277, -0.001) ( 24.742, -15.276, -0.000) ( 0.00, 0.00, 0.00) -183: torsion ( -0.007, -0.022, -0.000) ( -0.006, -0.021, 0.000) ( 0.00, 0.00, 0.00) -183: oop ( -0.005, -0.010, -0.000) ( -0.005, -0.011, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 11.821, 8.908, -0.000) ( 11.821, 8.908, 0.000) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 35 (-52.215, 38.542, -47.306) (-52.209, 38.549, -47.297) ( 0.01, 0.02, 0.02) -183: bond (-35.755, 12.130, -26.884) (-35.753, 12.133, -26.880) ( 0.01, 0.03, 0.01) -183: angle ( 0.012, 0.005, -0.081) ( 0.013, 0.006, -0.079) ( 0.00, 0.00, 0.01) -183: strbnd (-20.001, 12.412, -17.160) (-20.000, 12.413, -17.159) ( 0.00, 0.01, 0.01) -183: torsion ( -0.020, -0.017, -0.014) ( -0.019, -0.017, -0.014) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, -0.006, -0.002) ( -0.005, -0.004, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 3.556, 14.019, -3.165) ( 3.556, 14.019, -3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 36 (-52.215, 38.542, 47.292) (-52.209, 38.549, 47.297) ( 0.01, 0.02, 0.01) -183: bond (-35.755, 12.130, 26.876) (-35.753, 12.133, 26.880) ( 0.01, 0.03, 0.01) -183: angle ( 0.012, 0.005, 0.078) ( 0.013, 0.006, 0.079) ( 0.00, 0.00, 0.01) -183: strbnd (-20.001, 12.412, 17.157) (-20.000, 12.413, 17.159) ( 0.00, 0.01, 0.01) -183: torsion ( -0.020, -0.017, 0.014) ( -0.019, -0.017, 0.014) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, -0.006, 0.002) ( -0.005, -0.004, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 3.556, 14.019, 3.164) ( 3.556, 14.019, 3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 37 (-37.613, -0.007, 70.694) (-37.611, 0.000, 70.701) ( 0.01, 0.00, 0.01) -183: bond (-31.161, -0.003, 34.123) (-31.160, 0.000, 34.128) ( 0.00, 0.00, 0.01) -183: angle ( -0.051, -0.002, 0.021) ( -0.051, -0.000, 0.022) ( 0.00, 0.00, 0.00) -183: strbnd (-15.277, -0.001, 24.741) (-15.276, 0.000, 24.742) ( 0.00, 0.00, 0.00) -183: torsion ( -0.022, -0.000, -0.007) ( -0.021, 0.000, -0.006) ( 0.00, 0.00, 0.00) -183: oop ( -0.010, -0.000, -0.005) ( -0.011, 0.000, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 8.908, -0.000, 11.821) ( 8.908, 0.000, 11.821) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 38 (-52.215, -38.554, -47.306) (-52.209, -38.549, -47.297) ( 0.01, 0.01, 0.02) -183: bond (-35.755, -12.136, -26.884) (-35.753, -12.133, -26.880) ( 0.01, 0.03, 0.01) -183: angle ( 0.012, -0.007, -0.081) ( 0.013, -0.006, -0.079) ( 0.00, 0.00, 0.01) -183: strbnd (-20.001, -12.414, -17.160) (-20.000, -12.413, -17.159) ( 0.00, 0.01, 0.01) -183: torsion ( -0.020, 0.017, -0.014) ( -0.019, 0.017, -0.014) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, 0.005, -0.002) ( -0.005, 0.004, -0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 3.556, -14.019, -3.165) ( 3.556, -14.019, -3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 39 (-52.215, -38.554, 47.292) (-52.209, -38.549, 47.297) ( 0.01, 0.01, 0.01) -183: bond (-35.755, -12.136, 26.876) (-35.753, -12.133, 26.880) ( 0.01, 0.03, 0.01) -183: angle ( 0.012, -0.007, 0.078) ( 0.013, -0.006, 0.079) ( 0.00, 0.00, 0.01) -183: strbnd (-20.001, -12.414, 17.157) (-20.000, -12.413, 17.159) ( 0.00, 0.01, 0.01) -183: torsion ( -0.020, 0.017, 0.014) ( -0.019, 0.017, 0.014) ( 0.00, 0.00, 0.00) -183: oop ( -0.006, 0.005, 0.002) ( -0.005, 0.004, 0.001) ( 0.00, 0.00, 0.00) -183: vdw ( 3.556, -14.019, 3.164) ( 3.556, -14.019, 3.165) ( 0.00, 0.00, 0.01) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 40 ( 23.900, -8.357, 75.919) ( 23.905, -8.353, 75.928) ( 0.02, 0.04, 0.01) -183: bond ( 7.487, -14.578, 43.256) ( 7.491, -14.577, 43.260) ( 0.04, 0.01, 0.01) -183: angle ( 0.026, -0.013, -0.077) ( 0.028, -0.012, -0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( 7.696, -4.671, 27.650) ( 7.697, -4.670, 27.651) ( 0.01, 0.01, 0.00) -183: torsion ( 0.018, 0.030, -0.018) ( 0.018, 0.030, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, 0.012, -0.004) ( 0.005, 0.011, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 8.667, 10.865, 5.113) ( 8.667, 10.865, 5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 41 (-54.913, -35.524, -24.139) (-54.905, -35.518, -24.134) ( 0.02, 0.02, 0.02) -183: bond (-26.884, -35.755, -12.136) (-26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) -183: angle ( 8.310, 2.328, 1.428) ( 8.312, 2.330, 1.429) ( 0.02, 0.05, 0.09) -183: strbnd (-33.157, -3.794, -2.400) (-33.157, -3.793, -2.399) ( 0.00, 0.02, 0.04) -183: torsion ( -0.015, -1.854, 2.983) ( -0.015, -1.853, 2.983) ( 0.00, 0.03, 0.01) -183: oop ( -0.002, -0.006, 0.005) ( -0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -183: vdw ( -3.165, 3.556, -14.019) ( -3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 42 ( 3.504, 53.443, 17.121) ( 3.509, 53.448, 17.126) ( 0.15, 0.01, 0.02) -183: bond (-12.452, 26.530, 26.356) (-12.448, 26.533, 26.357) ( 0.04, 0.01, 0.01) -183: angle ( -9.977, -5.385, -2.072) ( -9.975, -5.383, -2.071) ( 0.02, 0.04, 0.05) -183: strbnd ( 29.601, 21.773, 10.437) ( 29.601, 21.772, 10.438) ( 0.00, 0.00, 0.00) -183: torsion ( 1.442, 1.853, -6.723) ( 1.442, 1.853, -6.722) ( 0.02, 0.02, 0.01) -183: oop ( 0.004, 0.006, -0.012) ( 0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -5.113, 8.667, -10.865) ( -5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 43 ( 47.292, -52.215, -38.554) ( 47.297, -52.209, -38.549) ( 0.01, 0.01, 0.01) -183: bond ( 26.876, -35.755, -12.136) ( 26.880, -35.753, -12.133) ( 0.01, 0.01, 0.03) -183: angle ( 0.078, 0.012, -0.007) ( 0.079, 0.013, -0.006) ( 0.01, 0.00, 0.00) -183: strbnd ( 17.157, -20.001, -12.414) ( 17.159, -20.000, -12.413) ( 0.01, 0.00, 0.01) -183: torsion ( 0.014, -0.020, 0.017) ( 0.014, -0.019, 0.017) ( 0.00, 0.00, 0.00) -183: oop ( 0.002, -0.006, 0.005) ( 0.001, -0.005, 0.004) ( 0.00, 0.00, 0.00) -183: vdw ( 3.164, 3.556, -14.019) ( 3.165, 3.556, -14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 44 ( 8.348, 75.919, -23.913) ( 8.353, 75.928, -23.905) ( 0.06, 0.01, 0.03) -183: bond ( 14.575, 43.256, -7.494) ( 14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) -183: angle ( 0.011, -0.077, -0.029) ( 0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( 4.670, 27.650, -7.698) ( 4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) -183: torsion ( -0.031, -0.018, -0.018) ( -0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.012, -0.004, -0.006) ( -0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) -183: vdw (-10.865, 5.113, -8.667) (-10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 45 ( -8.357, 75.919, -23.913) ( -8.353, 75.928, -23.905) ( 0.04, 0.01, 0.03) -183: bond (-14.578, 43.256, -7.494) (-14.577, 43.260, -7.491) ( 0.01, 0.01, 0.04) -183: angle ( -0.013, -0.077, -0.029) ( -0.012, -0.076, -0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( -4.671, 27.650, -7.698) ( -4.670, 27.651, -7.697) ( 0.01, 0.00, 0.01) -183: torsion ( 0.030, -0.018, -0.018) ( 0.030, -0.018, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.012, -0.004, -0.006) ( 0.011, -0.002, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 10.865, 5.113, -8.667) ( 10.865, 5.113, -8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 46 ( 8.348, -75.934, -23.913) ( 8.353, -75.928, -23.905) ( 0.06, 0.01, 0.03) -183: bond ( 14.575, -43.264, -7.494) ( 14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) -183: angle ( 0.011, 0.075, -0.029) ( 0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( 4.670, -27.652, -7.698) ( 4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) -183: torsion ( -0.031, 0.017, -0.018) ( -0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( -0.012, 0.004, -0.006) ( -0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) -183: vdw (-10.865, -5.113, -8.667) (-10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 47 (-38.554, -47.306, 52.205) (-38.549, -47.297, 52.209) ( 0.01, 0.02, 0.01) -183: bond (-12.136, -26.884, 35.751) (-12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) -183: angle ( -0.007, -0.081, -0.014) ( -0.006, -0.079, -0.013) ( 0.00, 0.01, 0.00) -183: strbnd (-12.414, -17.160, 20.000) (-12.413, -17.159, 20.000) ( 0.01, 0.01, 0.00) -183: torsion ( 0.017, -0.014, 0.019) ( 0.017, -0.014, 0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, -0.002, 0.006) ( 0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) -183: vdw (-14.019, -3.165, -3.556) (-14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 48 (-37.613, -0.007, -70.710) (-37.611, 0.000, -70.701) ( 0.01, 0.00, 0.01) -183: bond (-31.161, -0.003, -34.133) (-31.160, 0.000, -34.128) ( 0.00, 0.00, 0.01) -183: angle ( -0.051, -0.002, -0.024) ( -0.051, 0.000, -0.022) ( 0.00, 0.00, 0.00) -183: strbnd (-15.277, -0.001, -24.743) (-15.276, 0.000, -24.742) ( 0.00, 0.00, 0.00) -183: torsion ( -0.022, -0.000, 0.006) ( -0.021, 0.000, 0.006) ( 0.00, 0.00, 0.00) -183: oop ( -0.010, -0.000, 0.005) ( -0.011, -0.000, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 8.908, -0.000, -11.821) ( 8.908, -0.000, -11.821) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 49 ( 23.900, 8.348, 75.919) ( 23.905, 8.353, 75.928) ( 0.02, 0.06, 0.01) -183: bond ( 7.487, 14.575, 43.256) ( 7.491, 14.577, 43.260) ( 0.04, 0.01, 0.01) -183: angle ( 0.026, 0.011, -0.077) ( 0.028, 0.012, -0.076) ( 0.00, 0.00, 0.01) -183: strbnd ( 7.696, 4.670, 27.650) ( 7.697, 4.670, 27.651) ( 0.01, 0.01, 0.00) -183: torsion ( 0.018, -0.031, -0.018) ( 0.018, -0.030, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.006, -0.012, -0.004) ( 0.005, -0.011, -0.002) ( 0.00, 0.00, 0.00) -183: vdw ( 8.667, -10.865, 5.113) ( 8.667, -10.865, 5.113) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 50 (-54.913, 35.514, -24.139) (-54.905, 35.518, -24.134) ( 0.02, 0.01, 0.02) -183: bond (-26.884, 35.751, -12.136) (-26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -183: angle ( 8.310, -2.331, 1.428) ( 8.312, -2.330, 1.429) ( 0.02, 0.05, 0.09) -183: strbnd (-33.157, 3.792, -2.400) (-33.157, 3.793, -2.399) ( 0.00, 0.02, 0.04) -183: torsion ( -0.015, 1.852, 2.983) ( -0.015, 1.853, 2.983) ( 0.00, 0.03, 0.01) -183: oop ( -0.002, 0.006, 0.005) ( -0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -183: vdw ( -3.165, -3.556, -14.019) ( -3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 51 ( -8.357, -75.934, -23.913) ( -8.353, -75.928, -23.905) ( 0.04, 0.01, 0.03) -183: bond (-14.578, -43.264, -7.494) (-14.577, -43.260, -7.491) ( 0.01, 0.01, 0.04) -183: angle ( -0.013, 0.075, -0.029) ( -0.012, 0.076, -0.028) ( 0.00, 0.01, 0.00) -183: strbnd ( -4.671, -27.652, -7.698) ( -4.670, -27.651, -7.697) ( 0.01, 0.00, 0.01) -183: torsion ( 0.030, 0.017, -0.018) ( 0.030, 0.018, -0.018) ( 0.00, 0.00, 0.00) -183: oop ( 0.012, 0.004, -0.006) ( 0.011, 0.002, -0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 10.865, -5.113, -8.667) ( 10.865, -5.113, -8.667) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 52 ( 37.554, -49.775, 56.098) ( 37.561, -49.767, 56.102) ( 0.02, 0.02, 0.01) -183: bond ( 12.130, -26.884, 35.751) ( 12.133, -26.880, 35.753) ( 0.03, 0.01, 0.01) -183: angle ( 1.671, 3.010, 0.624) ( 1.672, 3.012, 0.625) ( 0.08, 0.05, 0.07) -183: strbnd ( 11.182, -22.719, 19.528) ( 11.183, -22.718, 19.529) ( 0.01, 0.00, 0.00) -183: torsion ( -1.441, -0.016, 3.746) ( -1.441, -0.015, 3.746) ( 0.03, 0.00, 0.02) -183: oop ( -0.006, -0.002, 0.006) ( -0.004, -0.001, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 14.019, -3.165, -3.556) ( 14.019, -3.165, -3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 53 ( 57.517, 33.960, 18.680) ( 57.526, 33.965, 18.684) ( 0.02, 0.02, 0.02) -183: bond ( 43.256, 7.487, 14.575) ( 43.260, 7.491, 14.577) ( 0.01, 0.04, 0.01) -183: angle ( -5.272, -6.052, -3.749) ( -5.270, -6.051, -3.748) ( 0.03, 0.03, 0.03) -183: strbnd ( 14.441, 25.672, 15.790) ( 14.443, 25.673, 15.791) ( 0.01, 0.00, 0.00) -183: torsion ( -0.018, -1.820, 2.940) ( -0.018, -1.820, 2.940) ( 0.00, 0.02, 0.02) -183: oop ( -0.004, 0.006, -0.012) ( -0.002, 0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( 5.113, 8.667, -10.865) ( 5.113, 8.667, -10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 54 (-52.445, 20.194, 0.196) (-52.439, 20.201, 0.199) ( 0.01, 0.03, 0.06) -183: bond (-30.817, 15.080, 19.379) (-30.813, 15.086, 19.380) ( 0.01, 0.03, 0.00) -183: angle ( 5.186, 6.102, 3.821) ( 5.188, 6.103, 3.822) ( 0.04, 0.03, 0.02) -183: strbnd (-26.815, -14.634, -11.154) (-26.815, -14.635, -11.154) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 1.831, -2.952) ( 0.001, 1.831, -2.951) ( 0.00, 0.01, 0.02) -183: oop ( -0.000, -0.005, 0.010) ( 0.000, -0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, 11.821, -8.908) ( 0.000, 11.821, -8.908) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 55 ( 37.554, 49.762, 56.098) ( 37.561, 49.767, 56.102) ( 0.02, 0.01, 0.01) -183: bond ( 12.130, 26.876, 35.751) ( 12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) -183: angle ( 1.671, -3.013, 0.624) ( 1.672, -3.012, 0.625) ( 0.08, 0.05, 0.07) -183: strbnd ( 11.182, 22.717, 19.528) ( 11.183, 22.718, 19.529) ( 0.01, 0.00, 0.00) -183: torsion ( -1.441, 0.015, 3.746) ( -1.441, 0.015, 3.746) ( 0.03, 0.00, 0.02) -183: oop ( -0.006, 0.002, 0.006) ( -0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) -183: vdw ( 14.019, 3.164, -3.556) ( 14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 56 (-38.554, 47.292, 52.205) (-38.549, 47.297, 52.209) ( 0.01, 0.01, 0.01) -183: bond (-12.136, 26.876, 35.751) (-12.133, 26.880, 35.753) ( 0.03, 0.01, 0.01) -183: angle ( -0.007, 0.078, -0.014) ( -0.006, 0.079, -0.013) ( 0.00, 0.01, 0.00) -183: strbnd (-12.414, 17.157, 20.000) (-12.413, 17.159, 20.000) ( 0.01, 0.01, 0.00) -183: torsion ( 0.017, 0.014, 0.019) ( 0.017, 0.014, 0.019) ( 0.00, 0.00, 0.00) -183: oop ( 0.005, 0.002, 0.006) ( 0.004, 0.001, 0.005) ( 0.00, 0.00, 0.00) -183: vdw (-14.019, 3.164, -3.556) (-14.019, 3.165, -3.556) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 57 ( 47.292, 52.205, -38.554) ( 47.297, 52.209, -38.549) ( 0.01, 0.01, 0.01) -183: bond ( 26.876, 35.751, -12.136) ( 26.880, 35.753, -12.133) ( 0.01, 0.01, 0.03) -183: angle ( 0.078, -0.014, -0.007) ( 0.079, -0.013, -0.006) ( 0.01, 0.00, 0.00) -183: strbnd ( 17.157, 20.000, -12.414) ( 17.159, 20.000, -12.413) ( 0.01, 0.00, 0.01) -183: torsion ( 0.014, 0.019, 0.017) ( 0.014, 0.019, 0.017) ( 0.00, 0.00, 0.00) -183: oop ( 0.002, 0.006, 0.005) ( 0.001, 0.005, 0.004) ( 0.00, 0.00, 0.00) -183: vdw ( 3.164, -3.556, -14.019) ( 3.165, -3.556, -14.019) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 58 ( 3.504, -53.454, 17.121) ( 3.509, -53.448, 17.126) ( 0.15, 0.01, 0.02) -183: bond (-12.452, -26.537, 26.356) (-12.448, -26.533, 26.357) ( 0.04, 0.01, 0.01) -183: angle ( -9.977, 5.381, -2.072) ( -9.975, 5.383, -2.071) ( 0.02, 0.04, 0.05) -183: strbnd ( 29.601, -21.772, 10.437) ( 29.601, -21.772, 10.438) ( 0.00, 0.00, 0.00) -183: torsion ( 1.442, -1.853, -6.723) ( 1.442, -1.853, -6.722) ( 0.02, 0.02, 0.01) -183: oop ( 0.004, -0.006, -0.012) ( 0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -5.113, -8.667, -10.865) ( -5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 59 ( 57.517, -33.972, 18.680) ( 57.526, -33.965, 18.684) ( 0.02, 0.02, 0.02) -183: bond ( 43.256, -7.494, 14.575) ( 43.260, -7.491, 14.577) ( 0.01, 0.04, 0.01) -183: angle ( -5.272, 6.049, -3.749) ( -5.270, 6.051, -3.748) ( 0.03, 0.03, 0.03) -183: strbnd ( 14.441, -25.674, 15.790) ( 14.443, -25.673, 15.791) ( 0.01, 0.00, 0.00) -183: torsion ( -0.018, 1.819, 2.940) ( -0.018, 1.820, 2.940) ( 0.00, 0.02, 0.02) -183: oop ( -0.004, -0.006, -0.012) ( -0.002, -0.005, -0.011) ( 0.00, 0.00, 0.00) -183: vdw ( 5.113, -8.667, -10.865) ( 5.113, -8.667, -10.865) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 60 (-52.445, -20.208, 0.196) (-52.439, -20.201, 0.199) ( 0.01, 0.04, 0.06) -183: bond (-30.817, -15.091, 19.379) (-30.813, -15.086, 19.380) ( 0.01, 0.03, 0.00) -183: angle ( 5.186, -6.105, 3.821) ( 5.188, -6.103, 3.822) ( 0.04, 0.03, 0.02) -183: strbnd (-26.815, 14.635, -11.154) (-26.815, 14.635, -11.154) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, -1.831, -2.952) ( 0.001, -1.831, -2.951) ( 0.00, 0.01, 0.02) -183: oop ( -0.000, 0.005, 0.010) ( 0.000, 0.005, 0.011) ( 0.00, 0.00, 0.00) -183: vdw ( -0.000, -11.821, -8.908) ( -0.000, -11.821, -8.908) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 18 # gradients -183: ok 19 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/caffeine.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -214: ......./usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -214: self.stdin = io.open(p2cwrite, 'wb', bufsize) -214: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -214: self.stdout = io.open(c2pread, 'rb', bufsize) -214: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -214: self.stderr = io.open(errread, 'rb', bufsize) -214: ...... -214: ---------------------------------------------------------------------- -214: Ran 13 tests in 24.087s -214: -214: OK -214: -212/229 Test #214: pytest_babel ..................... Passed 24.86 sec -test 215 - Start 215: pytest_sym - -215: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_sym.cmake" -215: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -215: Test timeout computed to be: 1500 -215: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf -183: 1 ( 45.804, 8.666, 0.052) ( 45.812, 8.674, 0.106) ( 0.02, 0.10, 0.28) -183: bond ( 30.636, -6.297, 0.167) ( 30.642, -6.289, 0.167) ( 0.02, 0.13, 0.00) -183: angle ( 32.862, 34.136, 0.480) ( 32.865, 34.139, 0.480) ( 0.01, 0.01, 0.00) -183: strbnd (-13.324, -8.673, -0.104) (-13.325, -8.674, -0.104) ( 0.01, 0.01, 0.00) -183: torsion ( 0.006, 0.007, -0.513) ( 0.006, 0.007, -0.512) ( 0.00, 0.00, 0.06) -183: oop ( 0.002, 0.002, -0.095) ( 0.001, 0.002, -0.042) ( 0.00, 0.00, 0.50) -183: vdw ( -4.980, -11.257, 0.121) ( -4.980, -11.256, 0.121) ( 0.00, 0.00, 0.00) -183: electro ( 0.603, 0.747, -0.004) ( 0.603, 0.747, -0.004) ( 0.00, 0.00, 0.00) -183: 2 (-58.580, -33.101, -2.074) (-58.570, -33.093, -1.963) ( 0.02, 0.02, 5.36) -183: bond (-30.553, -9.880, 0.169) (-30.547, -9.873, 0.169) ( 0.02, 0.07, 0.00) -183: angle (-46.521, -10.271, 0.396) (-46.518, -10.269, 0.396) ( 0.01, 0.02, 0.00) -183: strbnd ( 17.496, -2.306, -0.133) ( 17.495, -2.306, -0.133) ( 0.00, 0.03, 0.00) -183: torsion ( -0.025, 0.014, -1.717) ( -0.025, 0.014, -1.715) ( 0.00, 0.00, 0.08) -183: oop ( -0.004, 0.004, -0.489) ( -0.003, 0.003, -0.380) ( 0.00, 0.00, 5.38) -183: vdw ( 1.588, -12.705, -0.305) ( 1.588, -12.704, -0.305) ( 0.01, 0.00, 0.00) -183: electro ( -0.561, 2.042, 0.005) ( -0.561, 2.042, 0.005) ( 0.00, 0.00, 0.00) -183: 3 ( 29.955, -13.583, 1.499) ( 29.962, -13.574, 1.374) ( 0.02, 0.06, 8.32) -183: bond ( 39.764, 9.492, -0.196) ( 39.769, 9.499, -0.196) ( 0.01, 0.07, 0.00) -183: angle ( -9.543, -33.981, 0.308) ( -9.540, -33.979, 0.308) ( 0.03, 0.01, 0.01) -183: strbnd ( -7.639, 9.515, -0.055) ( -7.639, 9.513, -0.055) ( 0.00, 0.01, 0.00) -183: torsion ( 0.011, 0.725, 0.814) ( 0.011, 0.725, 0.815) ( 0.00, 0.00, 0.09) -183: oop ( 0.005, 0.000, 0.631) ( 0.004, 0.000, 0.505) ( 0.00, 0.00, 7.96) -183: vdw ( 9.366, 0.886, 0.003) ( 9.367, 0.886, 0.003) ( 0.00, 0.00, 0.00) -183: electro ( -2.008, -0.220, -0.006) ( -2.008, -0.220, -0.006) ( 0.00, 0.00, 0.00) -183: 4 ( 5.799, 3.052, -0.989) ( 5.809, 3.064, -0.869) ( 0.17, 0.41, 11.90) -183: bond (-10.729, -14.628, 0.267) (-10.721, -14.617, 0.267) ( 0.08, 0.07, 0.01) -183: angle ( 32.474, 51.618, -0.713) ( 32.476, 51.622, -0.713) ( 0.01, 0.01, 0.01) -183: strbnd (-21.280, -41.834, 0.455) (-21.281, -41.837, 0.455) ( 0.01, 0.01, 0.00) -183: torsion ( -0.002, -0.000, 0.339) ( -0.002, -0.000, 0.341) ( 0.00, 0.00, 0.04) -183: oop ( -0.004, -0.005, -0.706) ( -0.003, -0.004, -0.587) ( 0.00, 0.00, 8.43) -183: vdw ( 7.224, 10.517, -0.632) ( 7.224, 10.517, -0.632) ( 0.00, 0.00, 0.00) -183: electro ( -1.885, -2.616, -0.000) ( -1.885, -2.616, -0.000) ( 0.00, 0.00, 0.00) -183: 5 ( 35.971, 57.674, -1.797) ( 35.974, 57.682, -1.824) ( 0.01, 0.01, 1.53) -183: bond ( 14.954, 25.801, -0.346) ( 14.956, 25.809, -0.346) ( 0.02, 0.03, 0.00) -183: angle ( -0.954, 0.553, 0.090) ( -0.953, 0.554, 0.090) ( 0.07, 0.01, 0.00) -183: strbnd ( 15.993, 27.797, -0.361) ( 15.993, 27.797, -0.362) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, 0.000, 0.051) ( 0.001, 0.000, 0.051) ( 0.00, 0.00, 0.00) -183: oop ( 0.001, 0.002, 0.182) ( 0.001, 0.001, 0.155) ( 0.00, 0.00, 0.50) -183: vdw ( 7.016, 4.718, -1.422) ( 7.016, 4.718, -1.422) ( 0.00, 0.00, 0.00) -183: electro ( -1.039, -1.196, 0.010) ( -1.039, -1.196, 0.010) ( 0.00, 0.00, 0.00) -183: 6 ( -1.213, 11.041, 0.106) ( -1.205, 11.049, -0.021) ( 0.68, 0.07, 1.35) -183: bond (-14.177, 30.083, -0.172) (-14.170, 30.088, -0.172) ( 0.05, 0.02, 0.00) -183: angle ( 8.442, -39.763, 0.869) ( 8.444, -39.760, 0.869) ( 0.03, 0.01, 0.03) -183: strbnd ( 11.495, 9.907, -0.096) ( 11.495, 9.907, -0.096) ( 0.00, 0.00, 0.00) -183: torsion ( -0.428, -0.249, -1.278) ( -0.428, -0.249, -1.277) ( 0.00, 0.00, 0.07) -183: oop ( -0.000, 0.003, 0.773) ( -0.000, 0.003, 0.645) ( 0.00, 0.00, 9.94) -183: vdw ( -6.893, 11.755, 0.015) ( -6.893, 11.755, 0.015) ( 0.00, 0.00, 0.00) -183: electro ( 0.348, -0.695, -0.005) ( 0.348, -0.695, -0.005) ( 0.00, 0.00, 0.00) -183: 7 (-20.145, -5.329, -0.891) (-20.132, -5.320, -0.769) ( 0.07, 0.16, 10.85) -183: bond ( 14.169, 8.086, 0.243) ( 14.182, 8.092, 0.243) ( 0.09, 0.08, 0.01) -183: angle (-42.998, -14.458, -0.436) (-42.996, -14.456, -0.436) ( 0.01, 0.02, 0.01) -183: strbnd ( 11.153, 0.471, 0.082) ( 11.151, 0.470, 0.082) ( 0.01, 0.04, 0.00) -183: torsion ( -0.004, -0.002, 0.375) ( -0.004, -0.002, 0.376) ( 0.00, 0.00, 0.03) -183: oop ( 0.003, -0.000, -0.845) ( 0.003, -0.000, -0.724) ( 0.00, 0.00, 10.22) -183: vdw ( -7.050, -0.891, -0.311) ( -7.050, -0.891, -0.311) ( 0.00, 0.01, 0.00) -183: electro ( 4.583, 1.466, 0.001) ( 4.583, 1.466, 0.001) ( 0.00, 0.00, 0.00) -183: 8 (-52.573, -1.900, -0.457) (-52.562, -1.899, -0.525) ( 0.02, 0.06, 3.09) -183: bond (-33.079, 0.439, -0.219) (-33.068, 0.439, -0.220) ( 0.03, 0.01, 0.00) -183: angle ( 0.010, 0.811, 0.102) ( 0.010, 0.812, 0.102) ( 0.00, 0.09, 0.00) -183: strbnd (-14.392, -0.434, -0.079) (-14.392, -0.434, -0.079) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.000, -0.096) ( 0.001, -0.000, -0.096) ( 0.00, 0.00, 0.00) -183: oop ( -0.002, -0.000, 0.361) ( -0.002, -0.000, 0.293) ( 0.00, 0.00, 2.44) -183: vdw ( -5.725, -2.617, -0.509) ( -5.725, -2.617, -0.509) ( 0.00, 0.01, 0.00) -183: electro ( 0.615, -0.099, -0.017) ( 0.615, -0.099, -0.017) ( 0.00, 0.00, 0.00) -183: 9 (-31.749, -12.688, -0.521) (-31.740, -12.679, -0.557) ( 0.03, 0.06, 1.90) -183: bond (-31.682, -14.421, -0.455) (-31.675, -14.415, -0.455) ( 0.02, 0.04, 0.00) -183: angle ( 5.174, 7.290, 0.065) ( 5.177, 7.293, 0.066) ( 0.05, 0.03, 0.00) -183: strbnd ( -6.582, -2.350, -0.240) ( -6.583, -2.351, -0.240) ( 0.02, 0.05, 0.00) -183: torsion ( 0.000, 0.005, -0.080) ( 0.000, 0.005, -0.079) ( 0.00, 0.00, 0.01) -183: oop ( -0.001, -0.003, 0.207) ( -0.000, -0.002, 0.169) ( 0.00, 0.00, 0.78) -183: vdw ( 1.438, -3.381, -0.019) ( 1.438, -3.381, -0.019) ( 0.00, 0.00, 0.00) -183: electro ( -0.095, 0.172, 0.001) ( -0.095, 0.172, 0.001) ( 0.00, 0.00, 0.00) -183: 10 (-10.933, -27.650, -0.039) (-10.928, -27.644, -0.102) ( 0.04, 0.02, 0.25) -183: bond (-32.483, -35.767, -0.526) (-32.480, -35.763, -0.526) ( 0.01, 0.01, 0.01) -183: angle ( 26.625, 6.434, -0.197) ( 26.627, 6.434, -0.197) ( 0.01, 0.01, 0.00) -183: strbnd ( -1.629, 3.816, 0.065) ( -1.629, 3.816, 0.065) ( 0.01, 0.01, 0.00) -183: torsion ( 0.008, -0.005, 0.486) ( 0.008, -0.005, 0.486) ( 0.00, 0.00, 0.02) -183: oop ( 0.002, -0.005, 0.355) ( 0.001, -0.005, 0.291) ( 0.00, 0.00, 2.26) -183: vdw ( -3.198, -3.532, -0.228) ( -3.198, -3.531, -0.228) ( 0.00, 0.00, 0.00) -183: electro ( -0.259, 1.410, 0.007) ( -0.259, 1.410, 0.007) ( 0.00, 0.00, 0.00) -183: 11 ( 35.883, 8.664, -0.338) ( 35.889, 8.671, -0.245) ( 0.02, 0.08, 3.13) -183: bond ( 44.495, 11.383, 0.093) ( 44.502, 11.390, 0.093) ( 0.01, 0.06, 0.00) -183: angle ( -0.477, -4.825, -0.116) ( -0.475, -4.823, -0.116) ( 0.09, 0.05, 0.00) -183: strbnd (-12.211, 2.309, 0.059) (-12.213, 2.308, 0.059) ( 0.02, 0.02, 0.00) -183: torsion ( -0.001, -0.001, 0.053) ( -0.001, -0.001, 0.054) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.010, -0.488) ( -0.000, 0.008, -0.397) ( 0.00, 0.00, 4.49) -183: vdw ( 4.096, -0.193, 0.062) ( 4.096, -0.193, 0.062) ( 0.00, 0.00, 0.00) -183: electro ( -0.018, -0.019, -0.000) ( -0.018, -0.019, -0.000) ( 0.00, 0.00, 0.00) -183: 12 ( 17.293, 2.712, 1.183) ( 17.298, 2.719, 1.174) ( 0.03, 0.24, 0.78) -183: bond ( 20.776, 7.319, 0.909) ( 20.781, 7.324, 0.914) ( 0.02, 0.06, 0.43) -183: angle (-13.754, -4.812, -0.102) (-13.752, -4.809, -0.101) ( 0.01, 0.04, 0.02) -183: strbnd ( 12.427, 3.908, 0.157) ( 12.424, 3.908, 0.156) ( 0.02, 0.02, 0.01) -183: torsion ( -0.002, -0.005, 0.222) ( -0.002, -0.005, 0.222) ( 0.00, 0.00, 0.00) -183: oop ( -0.001, -0.001, 0.057) ( -0.000, -0.001, 0.042) ( 0.00, 0.00, 0.09) -183: vdw ( -1.953, -4.180, -0.065) ( -1.953, -4.180, -0.065) ( 0.00, 0.00, 0.00) -183: electro ( -0.199, 0.482, 0.005) ( -0.199, 0.482, 0.005) ( 0.00, 0.00, 0.00) -183: 13 (-10.045, -5.608, 1.125) (-10.040, -5.601, 1.145) ( 0.05, 0.12, 1.79) -183: bond (-22.923, -0.335, 0.145) (-22.919, -0.330, 0.150) ( 0.02, 0.16, 0.07) -183: angle ( 7.410, 2.850, -0.382) ( 7.411, 2.852, -0.380) ( 0.03, 0.07, 0.06) -183: strbnd ( 0.558, -0.831, -0.003) ( 0.557, -0.831, -0.003) ( 0.07, 0.03, 0.00) -183: torsion ( 0.051, -3.726, 1.437) ( 0.051, -3.726, 1.438) ( 0.00, 0.00, 0.01) -183: oop ( -0.001, -0.000, -0.079) ( -0.001, -0.000, -0.065) ( 0.00, 0.00, 0.11) -183: vdw ( 6.098, -3.967, 0.005) ( 6.098, -3.967, 0.005) ( 0.00, 0.00, 0.00) -183: electro ( -1.238, 0.401, 0.001) ( -1.238, 0.401, 0.001) ( 0.00, 0.00, 0.00) -183: 14 ( 6.287, -6.477, 3.822) ( 6.293, -6.472, 3.842) ( 0.10, 0.08, 0.53) -183: bond ( 11.197, -20.692, -0.065) ( 11.201, -20.688, -0.061) ( 0.04, 0.02, 0.03) -183: angle ( -3.458, 7.005, -0.620) ( -3.456, 7.007, -0.619) ( 0.06, 0.03, 0.09) -183: strbnd ( 0.022, 0.227, 0.010) ( 0.021, 0.226, 0.009) ( 0.00, 0.02, 0.00) -183: torsion ( 2.182, 1.253, 4.593) ( 2.182, 1.253, 4.593) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.001, -0.092) ( 0.000, -0.001, -0.078) ( 0.00, 0.00, 0.13) -183: vdw ( -4.679, 7.355, -0.008) ( -4.679, 7.355, -0.008) ( 0.00, 0.00, 0.00) -183: electro ( 1.023, -1.624, 0.005) ( 1.023, -1.624, 0.005) ( 0.00, 0.00, 0.00) -183: 15 ( -0.856, 6.294, 0.492) ( -0.855, 6.299, 0.441) ( 0.07, 0.08, 2.50) -183: bond ( -0.036, 7.926, 0.175) ( -0.036, 7.930, 0.175) ( 0.00, 0.05, 0.00) -183: angle ( -5.802, -0.026, -0.014) ( -5.802, -0.026, -0.014) ( 0.01, 0.00, 0.00) -183: strbnd ( 3.604, -0.129, -0.013) ( 3.604, -0.129, -0.013) ( 0.00, 0.00, 0.00) -183: torsion ( 0.001, -0.003, 0.136) ( 0.001, -0.003, 0.136) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.005, 0.223) ( 0.000, -0.004, 0.172) ( 0.00, 0.00, 1.13) -183: vdw ( 1.248, -1.217, -0.011) ( 1.248, -1.217, -0.011) ( 0.00, 0.00, 0.00) -183: electro ( 0.130, -0.252, -0.003) ( 0.130, -0.252, -0.003) ( 0.00, 0.00, 0.00) -183: 16 ( 3.795, -2.075, -0.170) ( 3.796, -2.072, -0.169) ( 0.02, 0.17, 0.01) -183: bond ( -0.033, -1.994, -0.084) ( -0.033, -1.991, -0.084) ( 0.00, 0.17, 0.00) -183: angle ( 5.569, -0.090, -0.056) ( 5.570, -0.090, -0.056) ( 0.01, 0.00, 0.00) -183: strbnd ( 2.049, 1.116, 0.067) ( 2.049, 1.116, 0.067) ( 0.00, 0.00, 0.00) -183: torsion ( 0.000, 0.000, -0.009) ( 0.000, 0.000, -0.009) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.791, -1.108, -0.087) ( -3.791, -1.108, -0.087) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 17 ( 3.734, 1.697, 3.317) ( 3.735, 1.697, 3.320) ( 0.03, 0.05, 0.08) -183: bond ( -0.653, 0.424, 1.150) ( -0.653, 0.424, 1.152) ( 0.05, 0.01, 0.21) -183: angle ( 4.116, 2.173, 1.530) ( 4.116, 2.174, 1.530) ( 0.01, 0.02, 0.01) -183: strbnd ( 2.185, 0.599, -0.219) ( 2.185, 0.599, -0.219) ( 0.00, 0.00, 0.00) -183: torsion ( 0.003, -0.008, 0.004) ( 0.003, -0.008, 0.004) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.916, -1.492, 0.852) ( -1.916, -1.492, 0.852) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 18 ( 3.357, 1.877, -3.735) ( 3.358, 1.877, -3.733) ( 0.04, 0.05, 0.07) -183: bond ( -0.951, 0.766, -1.640) ( -0.950, 0.766, -1.638) ( 0.07, 0.04, 0.14) -183: angle ( 4.217, 2.283, -1.378) ( 4.217, 2.284, -1.377) ( 0.01, 0.02, 0.01) -183: strbnd ( 2.195, 0.574, 0.319) ( 2.195, 0.574, 0.319) ( 0.00, 0.00, 0.00) -183: torsion ( -0.003, 0.007, 0.005) ( -0.003, 0.007, 0.005) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.102, -1.754, -1.042) ( -2.101, -1.754, -1.042) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 19 ( -0.948, 1.749, -2.994) ( -0.947, 1.750, -2.991) ( 0.08, 0.04, 0.10) -183: bond ( 0.687, 0.547, -1.969) ( 0.688, 0.547, -1.967) ( 0.02, 0.01, 0.15) -183: angle ( -2.117, 0.190, -0.687) ( -2.116, 0.190, -0.687) ( 0.02, 0.01, 0.01) -183: strbnd ( -1.351, -0.031, 0.069) ( -1.351, -0.031, 0.069) ( 0.00, 0.00, 0.00) -183: torsion ( -0.009, 1.344, 0.371) ( -0.009, 1.344, 0.371) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.840, -0.300, -0.777) ( 1.840, -0.300, -0.777) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( 3.214, -1.427, 1.320) ( 3.215, -1.424, 1.320) ( 0.03, 0.21, 0.05) -183: bond ( 0.757, -1.956, 0.504) ( 0.757, -1.953, 0.504) ( 0.03, 0.15, 0.01) -183: angle ( -2.944, -1.085, 0.217) ( -2.943, -1.085, 0.218) ( 0.02, 0.01, 0.01) -183: strbnd ( -1.362, 0.055, -0.006) ( -1.362, 0.055, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( -0.001, -0.023, -0.087) ( -0.001, -0.023, -0.087) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 6.765, 1.580, 0.691) ( 6.765, 1.580, 0.691) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 ( 1.311, 2.298, 1.796) ( 1.312, 2.300, 1.798) ( 0.07, 0.08, 0.10) -183: bond ( 0.773, 1.536, 1.536) ( 0.773, 1.538, 1.538) ( 0.03, 0.10, 0.10) -183: angle ( -2.380, 0.642, 0.554) ( -2.380, 0.642, 0.554) ( 0.02, 0.02, 0.01) -183: strbnd ( -1.349, -0.045, -0.017) ( -1.349, -0.045, -0.017) ( 0.00, 0.00, 0.00) -183: torsion ( -0.034, 1.670, -1.653) ( -0.034, 1.670, -1.653) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.301, -1.506, 1.375) ( 4.301, -1.506, 1.375) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( -2.919, 0.875, 1.448) ( -2.916, 0.876, 1.450) ( 0.08, 0.06, 0.11) -183: bond ( -1.870, -0.110, 1.417) ( -1.868, -0.110, 1.418) ( 0.12, 0.00, 0.09) -183: angle ( 0.520, -2.593, 0.484) ( 0.520, -2.593, 0.484) ( 0.01, 0.02, 0.01) -183: strbnd ( 0.654, -1.205, 0.011) ( 0.654, -1.205, 0.011) ( 0.00, 0.00, 0.00) -183: torsion ( -1.476, -0.834, -2.010) ( -1.476, -0.834, -2.010) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.746, 5.617, 1.547) ( -0.746, 5.617, 1.547) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( -2.177, 4.626, 0.844) ( -2.175, 4.628, 0.845) ( 0.08, 0.05, 0.06) -183: bond ( 1.483, 1.776, 0.765) ( 1.485, 1.778, 0.766) ( 0.09, 0.10, 0.03) -183: angle ( 2.624, -2.307, 0.268) ( 2.625, -2.307, 0.268) ( 0.01, 0.01, 0.01) -183: strbnd ( 0.634, -1.241, -0.006) ( 0.634, -1.242, -0.006) ( 0.00, 0.00, 0.00) -183: torsion ( 0.519, 0.264, -1.620) ( 0.519, 0.264, -1.620) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -7.437, 6.134, 1.436) ( -7.437, 6.134, 1.436) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( -0.385, -1.508, -3.050) ( -0.385, -1.508, -3.047) ( 0.03, 0.04, 0.10) -183: bond ( -0.615, 0.404, -1.895) ( -0.615, 0.404, -1.892) ( 0.02, 0.01, 0.16) -183: angle ( 0.873, -1.806, -0.669) ( 0.873, -1.806, -0.669) ( 0.04, 0.03, 0.01) -183: strbnd ( 0.665, -1.206, 0.041) ( 0.665, -1.206, 0.041) ( 0.00, 0.00, 0.00) -183: torsion ( -0.796, -0.434, 0.166) ( -0.796, -0.434, 0.166) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.512, 1.534, -0.692) ( -0.512, 1.534, -0.692) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: ok 20 # gradients -183: ok 21 # energy -183: ---------------------------------------------------------------------------------------- -183: -183: VALIDATE GRADIENTS : /Volumes/Home/ghutchis/Desktop/UFF/cholesterol.gpr -183: -183: -183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) -183: ---------------------------------------------------------------------------------------- -183: 1 ( 1.436, 0.635, -0.080) ( 1.441, 0.640, -0.074) ( 0.35, 0.34, 0.05) -183: bond ( 0.905, 2.623, 8.120) ( 0.909, 2.627, 8.124) ( 0.37, 0.15, 0.05) -183: angle ( 7.385, 0.772, -9.892) ( 7.388, 0.774, -9.889) ( 0.03, 0.16, 0.02) -183: strbnd ( 0.181, 1.490, -0.840) ( 0.180, 1.489, -0.841) ( 0.02, 0.06, 0.05) -183: torsion ( -3.658, -1.057, 2.616) ( -3.658, -1.057, 2.616) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.221, -3.068, -0.045) ( -3.221, -3.068, -0.045) ( 0.00, 0.00, 0.00) -183: electro ( -0.156, -0.125, -0.039) ( -0.156, -0.125, -0.039) ( 0.00, 0.00, 0.00) -183: 2 ( 0.736, 0.034, 0.004) ( 0.742, 0.039, 0.010) ( 0.41, 0.02, 0.00) -183: bond ( 11.123, -1.351, -2.048) ( 11.127, -1.347, -2.044) ( 0.04, 0.29, 0.21) -183: angle ( -8.045, 1.278, 9.737) ( -8.043, 1.280, 9.739) ( 0.03, 0.16, 0.02) -183: strbnd ( 0.965, -2.280, 1.631) ( 0.965, -2.281, 1.630) ( 0.07, 0.04, 0.02) -183: torsion ( 4.294, 0.736, -3.479) ( 4.294, 0.736, -3.478) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -7.601, 1.652, -5.836) ( -7.601, 1.652, -5.836) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 3 ( 0.562, 0.076, -0.092) ( 0.566, 0.081, -0.087) ( 0.27, 0.04, 0.05) -183: bond ( 6.097, -9.677, 17.390) ( 6.101, -9.673, 17.394) ( 0.06, 0.04, 0.02) -183: angle ( -1.378, 4.252, -13.110) ( -1.376, 4.254, -13.108) ( 0.15, 0.05, 0.02) -183: strbnd ( 0.257, 0.181, -0.552) ( 0.256, 0.180, -0.552) ( 0.03, 0.01, 0.03) -183: torsion ( -0.355, 2.764, 0.802) ( -0.355, 2.764, 0.802) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.059, 2.557, -4.623) ( -4.059, 2.557, -4.623) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 4 ( 1.512, 0.156, -0.055) ( 1.517, 0.176, 0.019) ( 0.34, 0.31, 0.40) -183: bond ( 8.642, 10.885, -8.146) ( 8.646, 10.889, -8.142) ( 0.04, 0.04, 0.05) -183: angle ( -7.598, -8.113, 12.883) ( -7.596, -8.111, 12.884) ( 0.03, 0.02, 0.01) -183: strbnd ( -1.384, 1.903, -1.050) ( -1.385, 1.903, -1.050) ( 0.08, 0.03, 0.05) -183: torsion ( 3.685, 2.177, -4.847) ( 3.685, 2.177, -4.846) ( 0.00, 0.00, 0.00) -183: oop ( -0.002, -0.088, -0.446) ( -0.002, -0.075, -0.377) ( 0.00, 0.12, 3.03) -183: vdw ( -1.895, -6.707, 1.430) ( -1.894, -6.706, 1.430) ( 0.00, 0.00, 0.00) -183: electro ( 0.063, 0.099, 0.121) ( 0.063, 0.099, 0.121) ( 0.00, 0.00, 0.00) -183: 5 ( -8.945, 4.312, -0.274) ( -8.934, 4.277, -0.481) ( 0.12, 0.80, 5.66) -183: bond (-12.705, 14.137, -1.636) (-12.697, 14.141, -1.636) ( 0.06, 0.03, 0.02) -183: angle ( 1.253, 3.126, -9.477) ( 1.254, 3.128, -9.476) ( 0.12, 0.05, 0.01) -183: strbnd ( 1.419, -3.117, 0.027) ( 1.419, -3.117, 0.027) ( 0.04, 0.02, 0.00) -183: torsion ( -0.255, 1.581, 7.797) ( -0.255, 1.581, 7.798) ( 0.00, 0.00, 0.01) -183: oop ( -0.011, 0.244, 1.272) ( -0.008, 0.203, 1.063) ( 0.00, 0.98, 16.38) -183: vdw ( 0.999, -11.742, 1.783) ( 0.999, -11.742, 1.783) ( 0.02, 0.00, 0.00) -183: electro ( 0.355, 0.083, -0.040) ( 0.355, 0.083, -0.040) ( 0.00, 0.00, 0.00) -183: 6 ( 8.712, -4.725, 1.481) ( 8.721, -4.712, 1.502) ( 0.11, 0.28, 1.43) -183: bond ( 3.884, 4.853, -0.204) ( 3.892, 4.858, -0.204) ( 0.19, 0.11, 0.01) -183: angle ( 1.621, -0.921, 2.154) ( 1.622, -0.919, 2.155) ( 0.08, 0.16, 0.02) -183: strbnd ( -1.690, 1.656, -0.349) ( -1.691, 1.655, -0.349) ( 0.04, 0.03, 0.00) -183: torsion ( -0.062, -0.722, -2.668) ( -0.062, -0.722, -2.667) ( 0.00, 0.00, 0.04) -183: oop ( -0.011, -0.030, -0.074) ( -0.010, -0.023, -0.055) ( 0.00, 0.02, 0.14) -183: vdw ( 4.938, -9.590, 2.718) ( 4.938, -9.589, 2.718) ( 0.00, 0.00, 0.00) -183: electro ( 0.032, 0.028, -0.096) ( 0.032, 0.028, -0.096) ( 0.00, 0.00, 0.00) -183: 7 ( -1.422, 0.562, -0.406) ( -1.418, 0.571, -0.376) ( 0.28, 0.47, 1.19) -183: bond (-11.282, 11.208, 0.541) (-11.278, 11.212, 0.545) ( 0.04, 0.03, 0.24) -183: angle ( 9.286, -4.053, -3.402) ( 9.288, -4.051, -3.400) ( 0.02, 0.05, 0.04) -183: strbnd ( 0.811, -0.072, -0.853) ( 0.810, -0.073, -0.854) ( 0.06, 0.01, 0.03) -183: torsion ( -1.331, -0.869, 0.696) ( -1.331, -0.869, 0.696) ( 0.00, 0.00, 0.02) -183: oop ( 0.009, -0.020, -0.131) ( 0.007, -0.017, -0.108) ( 0.00, 0.01, 0.31) -183: vdw ( 0.881, -5.592, 2.703) ( 0.881, -5.592, 2.703) ( 0.01, 0.00, 0.00) -183: electro ( 0.204, -0.039, 0.041) ( 0.204, -0.039, 0.041) ( 0.00, 0.00, 0.00) -183: 8 ( 0.736, 0.178, 0.067) ( 0.740, 0.183, 0.072) ( 0.35, 0.09, 0.04) -183: bond ( -1.261, -2.729, -19.147) ( -1.258, -2.725, -19.143) ( 0.27, 0.13, 0.02) -183: angle ( -9.942, 7.503, 26.405) ( -9.940, 7.505, 26.407) ( 0.02, 0.03, 0.01) -183: strbnd ( 4.138, 2.113, 0.872) ( 4.137, 2.112, 0.871) ( 0.02, 0.04, 0.03) -183: torsion ( 2.267, -2.809, -7.166) ( 2.267, -2.809, -7.166) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.533, -3.900, -0.897) ( 5.533, -3.899, -0.897) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 9 ( 0.364, 0.232, -0.008) ( 0.369, 0.237, -0.002) ( 0.20, 0.11, 0.00) -183: bond ( -6.983, 11.163, 5.799) ( -6.980, 11.166, 5.803) ( 0.06, 0.03, 0.07) -183: angle ( 6.589, 0.564, -10.864) ( 6.592, 0.566, -10.862) ( 0.04, 0.12, 0.02) -183: strbnd ( -4.331, -9.696, 0.323) ( -4.332, -9.697, 0.323) ( 0.02, 0.01, 0.01) -183: torsion ( 0.192, 1.536, 1.287) ( 0.192, 1.536, 1.287) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.897, -3.334, 3.446) ( 4.897, -3.334, 3.447) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 10 ( 0.279, 0.320, 0.215) ( 0.284, 0.326, 0.221) ( 0.13, 0.18, 0.13) -183: bond ( 3.926, 16.947, -8.842) ( 3.929, 16.951, -8.838) ( 0.09, 0.02, 0.05) -183: angle ( -6.642, -8.727, 8.491) ( -6.640, -8.725, 8.493) ( 0.03, 0.02, 0.02) -183: strbnd ( -1.913, -4.925, 2.830) ( -1.914, -4.925, 2.830) ( 0.05, 0.01, 0.02) -183: torsion ( -1.013, -0.173, -1.195) ( -1.013, -0.173, -1.195) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.922, -2.802, -1.070) ( 5.922, -2.802, -1.070) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 11 ( 0.045, 0.535, 0.496) ( 0.051, 0.539, 0.502) ( 0.03, 0.24, 0.29) -183: bond (-22.008, -2.471, -8.891) (-22.004, -2.468, -8.886) ( 0.02, 0.14, 0.05) -183: angle ( 15.128, 5.024, 5.636) ( 15.130, 5.026, 5.638) ( 0.01, 0.04, 0.03) -183: strbnd ( 6.334, 1.549, 3.089) ( 6.333, 1.548, 3.089) ( 0.01, 0.06, 0.02) -183: torsion ( -1.616, 1.448, 1.166) ( -1.616, 1.448, 1.166) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.209, -5.015, -0.504) ( 2.209, -5.015, -0.504) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 12 ( 0.018, -0.028, -0.133) ( 0.022, -0.023, -0.128) ( 0.01, 0.01, 0.07) -183: bond (-12.958, 14.537, 15.529) (-12.956, 14.540, 15.533) ( 0.02, 0.02, 0.03) -183: angle ( 5.486, -21.711, -16.528) ( 5.488, -21.709, -16.526) ( 0.04, 0.01, 0.01) -183: strbnd ( 4.156, 8.341, -1.058) ( 4.155, 8.340, -1.059) ( 0.02, 0.01, 0.04) -183: torsion ( 0.521, -0.105, -0.116) ( 0.521, -0.105, -0.116) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.814, -1.090, 2.040) ( 2.814, -1.090, 2.040) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 13 ( -0.345, -0.098, -0.425) ( -0.340, -0.093, -0.420) ( 0.16, 0.05, 0.21) -183: bond ( 19.196, -25.927, -5.472) ( 19.199, -25.923, -5.468) ( 0.02, 0.01, 0.07) -183: angle (-20.973, 31.110, 6.384) (-20.971, 31.112, 6.386) ( 0.01, 0.01, 0.03) -183: strbnd ( -1.801, -4.659, 1.967) ( -1.802, -4.660, 1.966) ( 0.04, 0.02, 0.03) -183: torsion ( 2.190, -1.303, -1.287) ( 2.190, -1.303, -1.287) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.043, 0.681, -2.017) ( 1.043, 0.681, -2.017) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 14 ( -0.307, -0.668, -1.189) ( -0.302, -0.663, -1.183) ( 0.14, 0.32, 0.49) -183: bond (-22.467, 22.959, -11.970) (-22.463, 22.963, -11.965) ( 0.01, 0.02, 0.04) -183: angle ( 20.677, -26.111, 8.252) ( 20.679, -26.109, 8.254) ( 0.01, 0.01, 0.02) -183: strbnd ( 1.372, -1.663, -0.432) ( 1.371, -1.664, -0.432) ( 0.07, 0.05, 0.02) -183: torsion ( -0.738, 1.381, 1.027) ( -0.738, 1.381, 1.027) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.849, 2.766, 1.934) ( 0.849, 2.766, 1.934) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 15 ( -0.779, -0.703, -0.742) ( -0.774, -0.698, -0.735) ( 0.36, 0.34, 0.45) -183: bond ( 11.046, -27.491, 7.813) ( 11.049, -27.488, 7.817) ( 0.03, 0.01, 0.06) -183: angle (-13.695, 29.364, -9.854) (-13.693, 29.366, -9.852) ( 0.01, 0.01, 0.02) -183: strbnd ( -1.160, 1.909, -1.027) ( -1.161, 1.909, -1.027) ( 0.08, 0.04, 0.03) -183: torsion ( 0.502, -0.879, -1.143) ( 0.502, -0.879, -1.143) ( 0.00, 0.00, 0.01) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.527, -3.606, 3.470) ( 2.528, -3.606, 3.470) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 16 ( -1.065, -0.614, 1.036) ( -1.061, -0.609, 1.042) ( 0.45, 0.30, 0.57) -183: bond ( -9.763, 20.766, -9.836) ( -9.759, 20.769, -9.832) ( 0.04, 0.02, 0.05) -183: angle ( 9.857, -21.778, 9.882) ( 9.859, -21.776, 9.884) ( 0.02, 0.01, 0.02) -183: strbnd ( 0.357, 0.332, 0.998) ( 0.356, 0.331, 0.998) ( 0.03, 0.03, 0.03) -183: torsion ( -0.978, 0.700, 0.353) ( -0.978, 0.700, 0.353) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.539, -0.634, -0.360) ( -0.539, -0.634, -0.360) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 17 ( -1.087, -1.069, 0.177) ( -1.083, -1.064, 0.183) ( 0.43, 0.46, 0.10) -183: bond ( -1.901, -13.454, 13.464) ( -1.897, -13.450, 13.468) ( 0.18, 0.03, 0.03) -183: angle ( 1.193, 9.826, -16.679) ( 1.195, 9.828, -16.677) ( 0.18, 0.02, 0.01) -183: strbnd ( -3.337, 0.795, 1.409) ( -3.338, 0.794, 1.408) ( 0.03, 0.08, 0.02) -183: torsion ( 0.974, 1.005, 1.909) ( 0.974, 1.005, 1.909) ( 0.00, 0.01, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.983, 0.759, 0.074) ( 1.983, 0.759, 0.074) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 18 ( -0.972, -1.131, 0.537) ( -0.966, -1.126, 0.543) ( 0.57, 0.45, 0.31) -183: bond ( 8.970, -7.168, -3.472) ( 8.974, -7.164, -3.467) ( 0.05, 0.06, 0.13) -183: angle ( -7.660, 2.779, 4.648) ( -7.658, 2.781, 4.650) ( 0.02, 0.07, 0.04) -183: strbnd ( -0.534, -1.586, 1.106) ( -0.535, -1.587, 1.106) ( 0.03, 0.05, 0.04) -183: torsion ( -0.534, -0.161, -0.695) ( -0.534, -0.161, -0.695) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.214, 5.005, -1.050) ( -1.214, 5.005, -1.050) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 19 ( -0.892, -1.390, -0.413) ( -0.887, -1.384, -0.407) ( 0.44, 0.43, 0.23) -183: bond (-14.431, 0.239, -5.354) (-14.427, 0.243, -5.350) ( 0.03, 0.11, 0.08) -183: angle ( 5.190, -0.465, 6.381) ( 5.192, -0.463, 6.382) ( 0.04, 0.09, 0.03) -183: strbnd ( 2.347, -0.745, 1.442) ( 2.346, -0.746, 1.441) ( 0.04, 0.03, 0.03) -183: torsion ( 0.871, -0.786, -1.907) ( 0.871, -0.786, -1.907) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 5.131, 0.367, -0.974) ( 5.131, 0.367, -0.974) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 20 ( -1.255, 0.127, -0.110) ( -1.249, 0.133, -0.106) ( 0.48, 0.08, 0.05) -183: bond ( 4.252, -7.565, 15.329) ( 4.256, -7.560, 15.333) ( 0.11, 0.06, 0.03) -183: angle ( 1.408, 3.130, -7.552) ( 1.409, 3.132, -7.550) ( 0.13, 0.06, 0.03) -183: strbnd ( 0.392, 0.525, -4.232) ( 0.392, 0.524, -4.233) ( 0.02, 0.03, 0.02) -183: torsion ( -2.747, 1.008, 0.725) ( -2.747, 1.008, 0.725) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -4.560, 3.029, -4.380) ( -4.560, 3.029, -4.380) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 21 ( 0.264, 0.125, -0.017) ( 0.269, 0.129, -0.012) ( 0.13, 0.06, 0.01) -183: bond ( 20.008, -3.510, -2.218) ( 20.012, -3.507, -2.215) ( 0.02, 0.09, 0.15) -183: angle (-15.231, -7.030, 0.649) (-15.229, -7.028, 0.651) ( 0.01, 0.03, 0.15) -183: strbnd ( -8.351, 11.149, 4.002) ( -8.352, 11.148, 4.001) ( 0.01, 0.01, 0.02) -183: torsion ( 1.984, -2.010, -1.712) ( 1.984, -2.010, -1.712) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.854, 1.526, -0.737) ( 1.854, 1.526, -0.737) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 22 ( 0.427, 0.342, -0.042) ( 0.433, 0.348, -0.037) ( 0.25, 0.20, 0.02) -183: bond ( 4.959, -8.811, -19.046) ( 4.964, -8.806, -19.042) ( 0.09, 0.05, 0.02) -183: angle ( -3.781, 3.630, 13.839) ( -3.779, 3.632, 13.841) ( 0.05, 0.05, 0.01) -183: strbnd ( 1.990, -1.284, -2.382) ( 1.989, -1.285, -2.383) ( 0.02, 0.04, 0.04) -183: torsion ( -0.424, -0.578, 0.131) ( -0.424, -0.578, 0.131) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.317, 7.386, 7.417) ( -2.317, 7.386, 7.417) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 23 ( 0.262, 0.237, 0.013) ( 0.267, 0.243, 0.019) ( 0.12, 0.14, 0.01) -183: bond ( -9.101, -14.027, 14.486) ( -9.097, -14.023, 14.490) ( 0.04, 0.03, 0.03) -183: angle ( 10.251, 5.425, -14.704) ( 10.253, 5.427, -14.702) ( 0.02, 0.04, 0.01) -183: strbnd ( 4.541, -0.227, 0.888) ( 4.540, -0.227, 0.888) ( 0.02, 0.01, 0.06) -183: torsion ( -1.610, 3.720, 3.452) ( -1.610, 3.720, 3.452) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.819, 5.346, -4.109) ( -3.819, 5.346, -4.109) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 24 ( 0.357, 0.362, 0.364) ( 0.362, 0.367, 0.370) ( 0.18, 0.17, 0.22) -183: bond ( 21.264, -13.824, -2.826) ( 21.268, -13.820, -2.821) ( 0.02, 0.03, 0.16) -183: angle (-16.268, 12.918, 11.920) (-16.266, 12.920, 11.922) ( 0.01, 0.02, 0.01) -183: strbnd ( -2.042, -2.702, 2.306) ( -2.043, -2.703, 2.305) ( 0.04, 0.04, 0.01) -183: torsion ( 0.242, -0.309, -3.665) ( 0.242, -0.309, -3.665) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.840, 4.280, -7.371) ( -2.839, 4.280, -7.371) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 25 ( 0.298, 0.643, 0.076) ( 0.302, 0.648, 0.081) ( 0.13, 0.32, 0.04) -183: bond (-17.007, -1.605, 19.177) (-17.004, -1.602, 19.181) ( 0.02, 0.21, 0.02) -183: angle ( 20.289, -11.578, -20.050) ( 20.291, -11.576, -20.048) ( 0.01, 0.02, 0.01) -183: strbnd ( 0.219, 4.268, -0.478) ( 0.218, 4.267, -0.478) ( 0.02, 0.02, 0.02) -183: torsion ( -1.834, 2.984, 4.550) ( -1.834, 2.984, 4.550) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.369, 6.574, -3.124) ( -1.369, 6.574, -3.124) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 26 ( 1.702, -0.982, 0.019) ( 1.706, -0.964, 0.099) ( 0.20, 1.69, 0.15) -183: bond ( 15.847, -1.098, -7.962) ( 15.850, -1.095, -7.959) ( 0.02, 0.29, 0.04) -183: angle (-11.285, -1.723, 11.202) (-11.283, -1.722, 11.203) ( 0.02, 0.12, 0.02) -183: strbnd ( -2.536, 2.403, 1.664) ( -2.537, 2.402, 1.663) ( 0.03, 0.03, 0.04) -183: torsion ( 1.195, -2.901, -3.945) ( 1.195, -2.901, -3.945) ( 0.00, 0.00, 0.01) -183: oop ( 0.005, -0.076, -0.452) ( 0.004, -0.063, -0.376) ( 0.00, 0.10, 3.40) -183: vdw ( -1.368, 2.242, -0.525) ( -1.367, 2.242, -0.525) ( 0.01, 0.00, 0.00) -183: electro ( -0.155, 0.173, 0.037) ( -0.155, 0.173, 0.037) ( 0.00, 0.00, 0.00) -183: 27 ( 0.236, 0.612, 0.037) ( 0.242, 0.618, 0.042) ( 0.14, 0.35, 0.02) -183: bond ( 5.055, -10.233, -17.302) ( 5.059, -10.229, -17.298) ( 0.09, 0.04, 0.02) -183: angle ( -3.183, 7.842, 10.800) ( -3.181, 7.843, 10.802) ( 0.06, 0.02, 0.02) -183: strbnd ( 1.203, 0.907, -0.607) ( 1.203, 0.907, -0.608) ( 0.04, 0.05, 0.06) -183: torsion ( -0.959, -0.405, -0.114) ( -0.959, -0.405, -0.114) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.881, 2.501, 7.260) ( -1.880, 2.501, 7.260) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 28 ( 2.639, -0.334, -0.722) ( 2.643, -0.333, -0.718) ( 0.16, 0.06, 0.35) -183: bond ( 7.820, 3.623, -3.208) ( 7.824, 3.624, -3.204) ( 0.05, 0.03, 0.12) -183: angle ( -2.167, 1.247, 4.426) ( -2.166, 1.247, 4.428) ( 0.01, 0.03, 0.03) -183: strbnd ( 0.310, 0.219, 0.140) ( 0.310, 0.219, 0.140) ( 0.00, 0.00, 0.01) -183: torsion ( 0.871, -2.454, -0.635) ( 0.871, -2.454, -0.635) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.614, -2.920, -1.379) ( -3.614, -2.920, -1.379) ( 0.00, 0.00, 0.00) -183: electro ( -0.581, -0.048, -0.068) ( -0.581, -0.048, -0.068) ( 0.00, 0.00, 0.00) -183: 29 ( 0.408, 0.492, 0.031) ( 0.409, 0.493, 0.034) ( 0.03, 0.06, 0.01) -183: bond ( -1.093, 2.730, 5.745) ( -1.093, 2.731, 5.748) ( 0.01, 0.02, 0.04) -183: angle ( -0.447, -1.804, 0.772) ( -0.446, -1.803, 0.772) ( 0.03, 0.03, 0.01) -183: strbnd ( -0.651, -1.825, -2.101) ( -0.651, -1.825, -2.101) ( 0.00, 0.00, 0.00) -183: torsion ( 1.322, -0.173, 0.334) ( 1.322, -0.173, 0.334) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.277, 1.563, -4.719) ( 1.277, 1.563, -4.719) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 30 ( 0.503, 0.033, 0.106) ( 0.504, 0.034, 0.109) ( 0.04, 0.00, 0.03) -183: bond ( 0.388, -0.566, -1.877) ( 0.388, -0.566, -1.874) ( 0.01, 0.02, 0.16) -183: angle ( -1.222, 1.435, -0.686) ( -1.222, 1.436, -0.686) ( 0.05, 0.04, 0.00) -183: strbnd ( -0.562, 0.515, 1.009) ( -0.562, 0.515, 1.009) ( 0.00, 0.00, 0.00) -183: torsion ( -1.037, 0.246, -0.289) ( -1.037, 0.246, -0.289) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.936, -1.598, 1.950) ( 2.936, -1.598, 1.950) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 31 ( 0.438, 0.182, 0.134) ( 0.439, 0.183, 0.137) ( 0.04, 0.02, 0.04) -183: bond ( -1.114, 1.979, 6.032) ( -1.114, 1.980, 6.035) ( 0.01, 0.02, 0.05) -183: angle ( -0.690, 1.900, -0.751) ( -0.689, 1.901, -0.751) ( 0.04, 0.03, 0.01) -183: strbnd ( 0.022, -0.078, -2.039) ( 0.022, -0.078, -2.039) ( 0.00, 0.00, 0.00) -183: torsion ( 0.783, 1.067, -0.206) ( 0.783, 1.067, -0.206) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.437, -4.688, -2.903) ( 1.437, -4.687, -2.903) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 32 ( 1.763, 0.235, -0.010) ( 1.764, 0.236, -0.007) ( 0.05, 0.03, 0.00) -183: bond ( -0.495, 1.091, 2.241) ( -0.495, 1.092, 2.244) ( 0.01, 0.06, 0.12) -183: angle ( -0.145, 0.135, -0.098) ( -0.144, 0.135, -0.098) ( 0.01, 0.01, 0.00) -183: strbnd ( -0.003, -0.325, -0.202) ( -0.003, -0.325, -0.202) ( 0.00, 0.00, 0.00) -183: torsion ( 1.861, 0.535, 0.150) ( 1.861, 0.535, 0.150) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.545, -1.202, -2.101) ( 0.545, -1.202, -2.101) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 33 ( 0.648, 0.036, -0.155) ( 0.650, 0.037, -0.153) ( 0.11, 0.00, 0.03) -183: bond ( 2.130, -0.511, 2.443) ( 2.132, -0.511, 2.445) ( 0.07, 0.00, 0.08) -183: angle ( 2.580, -0.905, -2.439) ( 2.580, -0.904, -2.439) ( 0.01, 0.05, 0.01) -183: strbnd ( -0.613, 0.221, -1.607) ( -0.613, 0.221, -1.607) ( 0.00, 0.00, 0.00) -183: torsion ( -2.226, 0.124, 1.967) ( -2.226, 0.125, 1.967) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.223, 1.107, -0.518) ( -1.223, 1.107, -0.518) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 34 ( 0.623, -0.025, -0.099) ( 0.624, -0.024, -0.096) ( 0.07, 0.00, 0.02) -183: bond ( 1.205, -1.083, -2.206) ( 1.205, -1.082, -2.204) ( 0.05, 0.05, 0.10) -183: angle ( 4.429, -0.679, 2.755) ( 4.430, -0.679, 2.755) ( 0.01, 0.03, 0.01) -183: strbnd ( -0.025, 0.560, 1.229) ( -0.025, 0.560, 1.229) ( 0.00, 0.00, 0.00) -183: torsion ( -1.189, -0.747, -0.284) ( -1.189, -0.747, -0.284) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.797, 1.923, -1.593) ( -3.797, 1.923, -1.593) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 35 ( 0.727, 0.236, 0.113) ( 0.728, 0.237, 0.115) ( 0.07, 0.02, 0.03) -183: bond ( -1.135, 1.111, 3.160) ( -1.134, 1.111, 3.163) ( 0.03, 0.03, 0.08) -183: angle ( 2.191, 0.137, 0.737) ( 2.191, 0.138, 0.737) ( 0.03, 0.01, 0.01) -183: strbnd ( 1.028, -1.182, -0.643) ( 1.028, -1.182, -0.643) ( 0.00, 0.00, 0.00) -183: torsion ( 0.059, -1.190, 0.439) ( 0.059, -1.190, 0.439) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.416, 1.359, -3.581) ( -1.416, 1.359, -3.581) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 36 ( 0.488, 0.270, -0.116) ( 0.489, 0.274, -0.116) ( 0.04, 0.09, 0.01) -183: bond ( 0.456, -2.299, 0.220) ( 0.456, -2.296, 0.220) ( 0.01, 0.14, 0.00) -183: angle ( 2.467, 0.624, 1.393) ( 2.468, 0.624, 1.393) ( 0.02, 0.00, 0.04) -183: strbnd ( 0.024, 1.326, 0.945) ( 0.024, 1.326, 0.945) ( 0.00, 0.00, 0.00) -183: torsion ( 0.177, -0.003, -0.400) ( 0.177, -0.003, -0.399) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.636, 0.622, -2.274) ( -2.636, 0.622, -2.274) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 37 ( 0.151, 1.287, 0.431) ( 0.152, 1.288, 0.434) ( 0.02, 0.05, 0.13) -183: bond ( 1.073, -0.388, -2.975) ( 1.074, -0.388, -2.972) ( 0.04, 0.00, 0.10) -183: angle ( -0.794, 2.840, -0.658) ( -0.793, 2.841, -0.658) ( 0.04, 0.02, 0.00) -183: strbnd ( -0.284, 0.981, 1.653) ( -0.284, 0.981, 1.653) ( 0.00, 0.00, 0.00) -183: torsion ( -1.057, -0.640, -0.298) ( -1.057, -0.640, -0.298) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.212, -1.506, 2.709) ( 1.212, -1.506, 2.709) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 38 ( 0.339, 0.476, 1.257) ( 0.340, 0.479, 1.258) ( 0.03, 0.15, 0.04) -183: bond ( -0.805, 4.071, 0.318) ( -0.805, 4.074, 0.318) ( 0.01, 0.08, 0.00) -183: angle ( 5.353, 1.181, -1.582) ( 5.354, 1.181, -1.581) ( 0.01, 0.00, 0.03) -183: strbnd ( 0.930, -1.391, -0.658) ( 0.930, -1.391, -0.658) ( 0.00, 0.00, 0.00) -183: torsion ( -1.899, -0.571, 2.506) ( -1.899, -0.571, 2.506) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.240, -2.814, 0.673) ( -3.240, -2.814, 0.673) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 39 ( -0.459, 2.457, -0.480) ( -0.460, 2.464, -0.456) ( 0.02, 0.30, 1.11) -183: bond ( -0.322, 6.022, -1.065) ( -0.322, 6.026, -1.065) ( 0.00, 0.06, 0.01) -183: angle ( -3.546, -0.243, -0.303) ( -3.546, -0.243, -0.303) ( 0.02, 0.00, 0.00) -183: strbnd ( 0.529, -2.091, 0.417) ( 0.529, -2.091, 0.417) ( 0.00, 0.00, 0.00) -183: torsion ( 0.017, 0.060, 0.336) ( 0.017, 0.060, 0.337) ( 0.00, 0.00, 0.01) -183: oop ( 0.010, -0.029, -0.170) ( 0.009, -0.026, -0.147) ( 0.00, 0.01, 0.39) -183: vdw ( 2.635, -1.088, 0.220) ( 2.635, -1.088, 0.220) ( 0.00, 0.00, 0.00) -183: electro ( 0.219, -0.174, 0.085) ( 0.219, -0.174, 0.085) ( 0.00, 0.00, 0.00) -183: 40 ( 0.840, -0.019, -0.312) ( 0.841, -0.018, -0.309) ( 0.11, 0.00, 0.07) -183: bond ( -1.264, 0.699, -1.919) ( -1.263, 0.699, -1.917) ( 0.07, 0.02, 0.11) -183: angle ( 0.476, 0.291, -0.208) ( 0.477, 0.292, -0.208) ( 0.02, 0.02, 0.00) -183: strbnd ( 0.323, 0.150, 1.507) ( 0.323, 0.150, 1.507) ( 0.00, 0.00, 0.00) -183: torsion ( 0.949, 0.716, -0.364) ( 0.949, 0.716, -0.364) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.355, -1.875, 0.672) ( 0.355, -1.875, 0.672) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 41 ( 0.302, 0.253, -0.644) ( 0.303, 0.254, -0.641) ( 0.04, 0.02, 0.15) -183: bond ( -1.052, 0.652, 1.694) ( -1.051, 0.653, 1.696) ( 0.08, 0.02, 0.13) -183: angle ( 1.336, 3.153, -0.385) ( 1.337, 3.153, -0.384) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.202, 0.175, -1.360) ( 0.202, 0.175, -1.360) ( 0.00, 0.00, 0.00) -183: torsion ( -0.348, -0.299, -0.101) ( -0.348, -0.299, -0.101) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.164, -3.428, -0.491) ( 0.164, -3.428, -0.491) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 42 ( 0.242, -0.051, 0.087) ( 0.243, -0.051, 0.090) ( 0.02, 0.00, 0.03) -183: bond ( 0.344, 0.091, -1.789) ( 0.344, 0.091, -1.786) ( 0.00, 0.00, 0.18) -183: angle ( -2.274, 1.718, -0.351) ( -2.274, 1.718, -0.351) ( 0.02, 0.03, 0.00) -183: strbnd ( 0.055, 0.966, 0.467) ( 0.055, 0.966, 0.467) ( 0.00, 0.00, 0.00) -183: torsion ( 0.347, 0.529, 0.094) ( 0.347, 0.529, 0.094) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.770, -3.355, 1.666) ( 1.770, -3.355, 1.666) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 43 ( 0.647, 0.422, -0.099) ( 0.648, 0.424, -0.099) ( 0.07, 0.12, 0.01) -183: bond ( -0.598, 1.361, 0.419) ( -0.597, 1.363, 0.420) ( 0.03, 0.19, 0.01) -183: angle ( 0.254, 1.061, -3.086) ( 0.255, 1.061, -3.085) ( 0.01, 0.01, 0.02) -183: strbnd ( 0.585, 0.274, -0.771) ( 0.585, 0.274, -0.771) ( 0.00, 0.00, 0.00) -183: torsion ( -0.431, -0.894, 2.291) ( -0.431, -0.894, 2.291) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.837, -1.379, 1.046) ( 0.837, -1.379, 1.046) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 44 ( -0.948, 0.980, 0.797) ( -0.947, 0.982, 0.799) ( 0.08, 0.11, 0.21) -183: bond ( -0.079, -0.094, -0.209) ( -0.078, -0.094, -0.207) ( 0.00, 0.00, 0.05) -183: angle ( -1.561, 3.754, -1.115) ( -1.561, 3.755, -1.115) ( 0.03, 0.01, 0.01) -183: strbnd ( -1.025, 0.299, 0.384) ( -1.025, 0.299, 0.384) ( 0.00, 0.00, 0.00) -183: torsion ( 0.309, -1.025, 0.349) ( 0.309, -1.025, 0.349) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.408, -1.954, 1.389) ( 1.408, -1.954, 1.389) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 45 ( 0.684, 0.907, 1.369) ( 0.687, 0.908, 1.370) ( 0.16, 0.08, 0.09) -183: bond ( -1.901, 0.820, 1.194) ( -1.899, 0.820, 1.195) ( 0.11, 0.03, 0.07) -183: angle ( -0.217, -0.147, -0.244) ( -0.216, -0.146, -0.243) ( 0.00, 0.01, 0.01) -183: strbnd ( -0.303, -0.559, -1.117) ( -0.303, -0.559, -1.117) ( 0.00, 0.00, 0.00) -183: torsion ( 1.043, 1.144, 0.873) ( 1.043, 1.144, 0.873) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.062, -0.352, 0.663) ( 2.062, -0.352, 0.663) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 46 ( 0.367, -0.348, 0.007) ( 0.368, -0.346, 0.010) ( 0.03, 0.04, 0.00) -183: bond ( -0.743, 1.942, 5.648) ( -0.743, 1.943, 5.651) ( 0.01, 0.02, 0.05) -183: angle ( -0.834, 2.429, -0.945) ( -0.833, 2.430, -0.945) ( 0.05, 0.03, 0.01) -183: strbnd ( -0.401, -0.284, -2.968) ( -0.401, -0.284, -2.968) ( 0.00, 0.00, 0.00) -183: torsion ( -0.439, -1.217, 0.361) ( -0.439, -1.217, 0.361) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.784, -3.218, -2.089) ( 2.784, -3.218, -2.089) ( 0.00, 0.01, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 47 ( 0.015, -0.265, 0.203) ( 0.016, -0.264, 0.204) ( 0.00, 0.04, 0.03) -183: bond ( 0.405, -0.387, -0.424) ( 0.406, -0.386, -0.423) ( 0.05, 0.04, 0.05) -183: angle ( -2.172, -2.780, 0.450) ( -2.171, -2.779, 0.451) ( 0.02, 0.01, 0.02) -183: strbnd ( -0.734, 0.044, 1.793) ( -0.734, 0.044, 1.793) ( 0.00, 0.00, 0.00) -183: torsion ( -0.276, -0.075, -0.196) ( -0.276, -0.075, -0.196) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.791, 2.933, -1.421) ( 2.791, 2.933, -1.421) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 48 ( -0.723, -0.153, -2.370) ( -0.721, -0.151, -2.369) ( 0.12, 0.03, 0.05) -183: bond ( -0.977, 1.037, 0.786) ( -0.976, 1.038, 0.787) ( 0.12, 0.13, 0.06) -183: angle ( -0.242, 0.074, -0.397) ( -0.241, 0.074, -0.397) ( 0.01, 0.00, 0.01) -183: strbnd ( 0.015, -0.149, -2.101) ( 0.015, -0.149, -2.101) ( 0.00, 0.00, 0.00) -183: torsion ( -0.303, 0.391, -0.890) ( -0.303, 0.391, -0.890) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.783, -1.505, 0.233) ( 0.783, -1.505, 0.233) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 49 ( 0.608, -1.419, -1.523) ( 0.609, -1.418, -1.520) ( 0.04, 0.06, 0.21) -183: bond ( -0.234, 0.800, -3.501) ( -0.234, 0.800, -3.498) ( 0.00, 0.01, 0.09) -183: angle ( -0.364, -2.283, -0.498) ( -0.363, -2.283, -0.498) ( 0.02, 0.02, 0.00) -183: strbnd ( -1.308, 0.802, 1.925) ( -1.308, 0.802, 1.925) ( 0.00, 0.00, 0.00) -183: torsion ( 1.209, -1.267, -0.371) ( 1.209, -1.267, -0.371) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.305, 0.529, 0.922) ( 1.305, 0.529, 0.922) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 50 ( -1.926, -0.688, -1.325) ( -1.925, -0.687, -1.323) ( 0.05, 0.11, 0.15) -183: bond ( 1.132, -1.684, -2.127) ( 1.132, -1.683, -2.125) ( 0.04, 0.07, 0.08) -183: angle ( -0.386, 0.713, -0.771) ( -0.386, 0.714, -0.771) ( 0.02, 0.03, 0.02) -183: strbnd ( -0.234, -0.477, 1.916) ( -0.234, -0.478, 1.916) ( 0.00, 0.00, 0.00) -183: torsion ( -0.839, 0.814, -1.092) ( -0.839, 0.814, -1.092) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.600, -0.054, 0.749) ( -1.600, -0.054, 0.749) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 51 ( 0.141, -0.997, -1.237) ( 0.142, -0.996, -1.234) ( 0.01, 0.10, 0.23) -183: bond ( -0.459, 0.602, -1.366) ( -0.459, 0.603, -1.364) ( 0.01, 0.03, 0.19) -183: angle ( -4.840, -2.593, 0.483) ( -4.839, -2.592, 0.483) ( 0.01, 0.02, 0.01) -183: strbnd ( -0.066, -0.914, -1.669) ( -0.066, -0.914, -1.669) ( 0.00, 0.00, 0.00) -183: torsion ( 0.609, -0.569, -0.456) ( 0.609, -0.569, -0.456) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 4.897, 2.477, 1.772) ( 4.897, 2.477, 1.772) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 52 ( -2.339, 0.741, 1.932) ( -2.338, 0.742, 1.935) ( 0.04, 0.05, 0.15) -183: bond ( -0.579, 0.431, -1.609) ( -0.579, 0.431, -1.606) ( 0.02, 0.01, 0.17) -183: angle ( -0.609, 2.084, 0.779) ( -0.609, 2.085, 0.779) ( 0.03, 0.02, 0.01) -183: strbnd ( 0.098, 0.859, 1.399) ( 0.098, 0.859, 1.399) ( 0.00, 0.00, 0.00) -183: torsion ( -0.384, -0.338, 0.048) ( -0.384, -0.338, 0.048) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.864, -2.295, 1.315) ( -0.864, -2.295, 1.315) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 53 ( 0.056, -1.491, 2.539) ( 0.057, -1.489, 2.541) ( 0.01, 0.13, 0.06) -183: bond ( -1.594, 2.825, 2.595) ( -1.593, 2.827, 2.597) ( 0.03, 0.05, 0.05) -183: angle ( -1.514, -2.295, 1.569) ( -1.514, -2.295, 1.569) ( 0.03, 0.01, 0.02) -183: strbnd ( 0.494, -0.602, -2.308) ( 0.494, -0.602, -2.308) ( 0.00, 0.00, 0.00) -183: torsion ( 1.240, -0.042, 0.806) ( 1.240, -0.042, 0.806) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 1.431, -1.377, -0.123) ( 1.431, -1.377, -0.123) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 54 ( -1.751, -1.353, 0.152) ( -1.750, -1.352, 0.155) ( 0.04, 0.06, 0.05) -183: bond ( -0.353, 0.090, 4.018) ( -0.353, 0.090, 4.021) ( 0.00, 0.00, 0.08) -183: angle ( -0.173, -0.584, -0.002) ( -0.173, -0.583, -0.002) ( 0.01, 0.04, 0.00) -183: strbnd ( 0.100, -0.938, -1.958) ( 0.100, -0.938, -1.958) ( 0.00, 0.00, 0.00) -183: torsion ( -1.477, -0.328, -0.122) ( -1.476, -0.328, -0.122) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.153, 0.407, -1.784) ( 0.153, 0.407, -1.784) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 55 ( -0.691, -0.566, -0.526) ( -0.688, -0.566, -0.525) ( 0.22, 0.04, 0.04) -183: bond ( -0.658, -0.057, -0.193) ( -0.655, -0.057, -0.193) ( 0.21, 0.00, 0.01) -183: angle ( 0.205, -4.548, 0.655) ( 0.205, -4.547, 0.655) ( 0.00, 0.01, 0.03) -183: strbnd ( -0.169, -0.573, -0.356) ( -0.169, -0.573, -0.356) ( 0.00, 0.00, 0.00) -183: torsion ( 0.064, 0.110, -0.250) ( 0.064, 0.110, -0.250) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.132, 4.501, -0.381) ( -0.132, 4.502, -0.381) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 56 ( -1.939, -2.205, 0.809) ( -1.938, -2.204, 0.812) ( 0.03, 0.03, 0.27) -183: bond ( -0.033, -0.223, -1.036) ( -0.033, -0.223, -1.033) ( 0.00, 0.00, 0.31) -183: angle ( 0.267, -3.200, 0.682) ( 0.267, -3.200, 0.682) ( 0.01, 0.02, 0.00) -183: strbnd ( 0.445, -0.392, 0.323) ( 0.445, -0.392, 0.323) ( 0.00, 0.00, 0.00) -183: torsion ( -0.267, -0.189, 0.049) ( -0.267, -0.189, 0.049) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.350, 1.799, 0.791) ( -2.350, 1.799, 0.791) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 57 ( -0.222, -0.711, 1.702) ( -0.221, -0.708, 1.703) ( 0.02, 0.16, 0.07) -183: bond ( -1.423, -3.015, 1.849) ( -1.423, -3.013, 1.849) ( 0.03, 0.07, 0.04) -183: angle ( 1.191, -0.586, -0.038) ( 1.192, -0.586, -0.038) ( 0.04, 0.01, 0.00) -183: strbnd ( 0.927, 0.636, -0.840) ( 0.927, 0.636, -0.840) ( 0.00, 0.00, 0.00) -183: torsion ( 0.670, 0.208, 0.854) ( 0.670, 0.208, 0.854) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.587, 2.046, -0.123) ( -1.587, 2.046, -0.123) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 58 ( -1.065, -1.279, -1.213) ( -1.063, -1.277, -1.212) ( 0.14, 0.19, 0.05) -183: bond ( -0.341, 0.461, 0.108) ( -0.340, 0.463, 0.108) ( 0.04, 0.10, 0.00) -183: angle ( -2.386, -1.529, -0.965) ( -2.386, -1.529, -0.964) ( 0.01, 0.01, 0.04) -183: strbnd ( -0.455, -0.647, -0.480) ( -0.455, -0.647, -0.480) ( 0.00, 0.00, 0.00) -183: torsion ( 0.014, 0.020, -0.041) ( 0.014, 0.020, -0.041) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.104, 0.416, 0.164) ( 2.104, 0.416, 0.164) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 59 ( -1.070, -1.140, -0.343) ( -1.069, -1.138, -0.342) ( 0.10, 0.20, 0.03) -183: bond ( -1.369, -2.487, 1.248) ( -1.368, -2.484, 1.248) ( 0.05, 0.09, 0.04) -183: angle ( -1.624, 0.072, -1.636) ( -1.623, 0.072, -1.636) ( 0.03, 0.00, 0.03) -183: strbnd ( -0.372, 0.804, -0.765) ( -0.372, 0.804, -0.765) ( 0.00, 0.00, 0.00) -183: torsion ( -0.290, 0.448, 0.574) ( -0.290, 0.448, 0.574) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.584, 0.022, 0.237) ( 2.584, 0.022, 0.237) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 60 ( -0.358, -1.910, -0.423) ( -0.357, -1.909, -0.420) ( 0.02, 0.03, 0.14) -183: bond ( 0.061, -0.358, -2.470) ( 0.061, -0.358, -2.467) ( 0.00, 0.00, 0.13) -183: angle ( -2.334, -1.222, 0.119) ( -2.334, -1.222, 0.119) ( 0.02, 0.04, 0.00) -183: strbnd ( -0.879, 0.068, 0.565) ( -0.879, 0.068, 0.565) ( 0.00, 0.00, 0.00) -183: torsion ( 0.016, -0.218, 0.032) ( 0.016, -0.218, 0.032) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.778, -0.179, 1.331) ( 2.778, -0.179, 1.331) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 61 ( -1.170, -0.189, 0.037) ( -1.168, -0.188, 0.038) ( 0.25, 0.01, 0.00) -183: bond ( -0.428, -0.103, -0.175) ( -0.426, -0.103, -0.175) ( 0.12, 0.00, 0.01) -183: angle ( -0.331, -3.245, 2.709) ( -0.331, -3.244, 2.710) ( 0.00, 0.01, 0.02) -183: strbnd ( -0.890, -0.655, 0.505) ( -0.890, -0.655, 0.505) ( 0.00, 0.00, 0.00) -183: torsion ( -0.146, 0.349, 0.151) ( -0.146, 0.349, 0.152) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.626, 3.464, -3.153) ( 0.626, 3.464, -3.153) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 62 ( -1.757, 0.318, 0.260) ( -1.756, 0.322, 0.261) ( 0.03, 0.11, 0.02) -183: bond ( 0.021, 0.242, -0.008) ( 0.021, 0.246, -0.008) ( 0.00, 0.08, 0.00) -183: angle ( 2.576, -0.098, 3.676) ( 2.576, -0.098, 3.677) ( 0.02, 0.00, 0.01) -183: strbnd ( 0.261, 0.641, 0.904) ( 0.261, 0.642, 0.904) ( 0.00, 0.00, 0.00) -183: torsion ( 1.156, -0.106, -0.183) ( 1.156, -0.106, -0.183) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -5.770, -0.362, -4.129) ( -5.770, -0.362, -4.129) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 63 ( -1.163, 0.855, -0.571) ( -1.161, 0.856, -0.570) ( 0.16, 0.08, 0.09) -183: bond ( -1.786, 1.024, 1.583) ( -1.785, 1.024, 1.584) ( 0.09, 0.05, 0.08) -183: angle ( 0.428, -0.094, 0.542) ( 0.428, -0.094, 0.543) ( 0.01, 0.00, 0.02) -183: strbnd ( 0.673, -0.673, 0.446) ( 0.673, -0.673, 0.446) ( 0.00, 0.00, 0.00) -183: torsion ( -0.227, -0.276, -0.077) ( -0.227, -0.276, -0.077) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.250, 0.874, -3.065) ( -0.250, 0.874, -3.065) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 64 ( 0.790, -0.989, 0.790) ( 0.793, -0.989, 0.791) ( 0.25, 0.06, 0.06) -183: bond ( 0.666, 0.107, -0.162) ( 0.670, 0.108, -0.162) ( 0.21, 0.00, 0.00) -183: angle ( -0.821, -2.989, -5.388) ( -0.821, -2.989, -5.387) ( 0.00, 0.02, 0.01) -183: strbnd ( -1.303, -0.763, -0.758) ( -1.303, -0.763, -0.758) ( 0.00, 0.00, 0.00) -183: torsion ( 0.159, -0.563, 0.283) ( 0.159, -0.563, 0.283) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 2.089, 3.218, 6.815) ( 2.089, 3.218, 6.815) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 65 ( 1.612, 1.583, -0.244) ( 1.613, 1.584, -0.242) ( 0.09, 0.07, 0.05) -183: bond ( -0.305, 0.226, -0.426) ( -0.304, 0.227, -0.424) ( 0.03, 0.01, 0.08) -183: angle ( 3.626, -2.262, -3.808) ( 3.626, -2.262, -3.808) ( 0.01, 0.02, 0.01) -183: strbnd ( 0.994, -1.017, -0.192) ( 0.994, -1.017, -0.192) ( 0.00, 0.00, 0.00) -183: torsion ( 0.256, 0.264, -0.043) ( 0.256, 0.264, -0.043) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -2.959, 4.372, 4.225) ( -2.958, 4.372, 4.225) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 66 ( -1.078, 0.552, -0.760) ( -1.078, 0.556, -0.759) ( 0.06, 0.19, 0.05) -183: bond ( 0.016, 0.113, 0.003) ( 0.016, 0.116, 0.003) ( 0.00, 0.04, 0.00) -183: angle ( 2.563, -0.264, -3.412) ( 2.563, -0.264, -3.411) ( 0.02, 0.00, 0.02) -183: strbnd ( 0.510, 0.950, -1.109) ( 0.510, 0.950, -1.109) ( 0.00, 0.00, 0.00) -183: torsion ( -0.450, 0.067, -0.151) ( -0.450, 0.067, -0.151) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.718, -0.314, 3.909) ( -3.717, -0.314, 3.909) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 67 ( 0.335, 0.250, 0.082) ( 0.336, 0.253, 0.082) ( 0.02, 0.08, 0.00) -183: bond ( 0.214, -2.095, 0.090) ( 0.214, -2.092, 0.090) ( 0.00, 0.16, 0.00) -183: angle ( 1.574, 0.246, 1.978) ( 1.575, 0.246, 1.979) ( 0.04, 0.00, 0.03) -183: strbnd ( -0.777, 1.004, 0.844) ( -0.777, 1.004, 0.844) ( 0.00, 0.00, 0.00) -183: torsion ( 0.181, -0.026, -1.050) ( 0.181, -0.026, -1.050) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.857, 1.121, -1.781) ( -0.857, 1.121, -1.781) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 68 ( 0.121, 0.190, 0.044) ( 0.122, 0.191, 0.047) ( 0.01, 0.02, 0.01) -183: bond ( -0.946, 0.945, 2.916) ( -0.946, 0.945, 2.919) ( 0.03, 0.03, 0.09) -183: angle ( 2.086, -0.263, 0.761) ( 2.086, -0.263, 0.761) ( 0.03, 0.01, 0.01) -183: strbnd ( 0.013, -1.433, -0.930) ( 0.013, -1.433, -0.930) ( 0.00, 0.00, 0.00) -183: torsion ( 0.192, -1.114, 0.423) ( 0.192, -1.114, 0.423) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -1.224, 2.055, -3.126) ( -1.224, 2.055, -3.126) ( 0.01, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 69 ( 0.670, 0.306, 0.584) ( 0.671, 0.308, 0.587) ( 0.08, 0.04, 0.14) -183: bond ( -0.089, 0.102, 0.156) ( -0.088, 0.103, 0.158) ( 0.01, 0.01, 0.03) -183: angle ( 0.439, -2.980, 2.180) ( 0.440, -2.979, 2.180) ( 0.02, 0.02, 0.01) -183: strbnd ( 0.329, 0.312, 1.723) ( 0.329, 0.312, 1.723) ( 0.00, 0.00, 0.00) -183: torsion ( 0.972, -0.601, 0.932) ( 0.972, -0.601, 0.933) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -0.982, 3.473, -4.407) ( -0.982, 3.473, -4.407) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 70 ( 0.106, 0.582, 0.566) ( 0.107, 0.583, 0.568) ( 0.02, 0.04, 0.13) -183: bond ( 1.818, -0.560, 2.482) ( 1.819, -0.560, 2.484) ( 0.06, 0.01, 0.08) -183: angle ( -0.401, -1.568, -0.060) ( -0.400, -1.567, -0.060) ( 0.01, 0.04, 0.00) -183: strbnd ( -0.251, -0.339, -2.165) ( -0.251, -0.339, -2.165) ( 0.00, 0.00, 0.00) -183: torsion ( -1.175, 0.745, 1.028) ( -1.175, 0.745, 1.028) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.115, 2.304, -0.719) ( 0.115, 2.304, -0.719) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 71 ( 0.738, 0.197, 0.250) ( 0.741, 0.198, 0.251) ( 0.20, 0.02, 0.02) -183: bond ( 1.848, 0.749, -0.682) ( 1.850, 0.749, -0.682) ( 0.14, 0.03, 0.02) -183: angle ( -0.676, -2.968, -5.094) ( -0.676, -2.967, -5.094) ( 0.01, 0.02, 0.01) -183: strbnd ( -1.187, -1.166, -0.503) ( -1.187, -1.166, -0.503) ( 0.00, 0.00, 0.00) -183: torsion ( 0.213, -0.324, 0.223) ( 0.213, -0.324, 0.223) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( 0.541, 3.906, 6.307) ( 0.541, 3.906, 6.307) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 72 ( 0.699, 1.329, -0.078) ( 0.701, 1.330, -0.076) ( 0.13, 0.05, 0.02) -183: bond ( -0.821, 0.235, -0.916) ( -0.820, 0.235, -0.914) ( 0.12, 0.00, 0.17) -183: angle ( 3.757, -0.301, -3.447) ( 3.757, -0.301, -3.447) ( 0.01, 0.01, 0.01) -183: strbnd ( 1.187, -0.802, -0.115) ( 1.187, -0.802, -0.115) ( 0.00, 0.00, 0.00) -183: torsion ( -0.090, -0.149, 0.042) ( -0.090, -0.149, 0.042) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: vdw ( -3.334, 2.346, 4.357) ( -3.333, 2.346, 4.357) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) -183: 73 ( -0.259, 0.501, -0.385) ( -0.258, 0.505, -0.385) ( 0.01, 0.17, 0.02) -183: bond ( -0.024, 0.218, -0.017) ( -0.024, 0.221, -0.017) ( 0.00, 0.07, 0.00) -183: angle ( 2.747, 0.023, -3.607) ( 2.748, 0.023, -3.606) ( 0.02, 0.00, 0.02) -183: strbnd ( 0.214, 0.580, -1.173) ( 0.214, 0.580, -1.173) ( 0.00, 0.00, 0.00) -183: torsion ( -0.122, -0.015, -0.032) ( -0.122, -0.015, -0.032) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.075, -0.304, 4.442) ( -3.075, -0.304, 4.443) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) @@ -171879,6 +171891,7 @@ 183: 183: ATOM IDX NUMERICAL GRADIENT ANALYTICAL GRADIENT REL. ERROR (%) 183: ---------------------------------------------------------------------------------------- +214: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf 183: 1 ( -0.390, -0.080, -0.086) ( -0.400, -0.036, -0.040) ( 0.41, 0.35, 0.40) 183: bond ( 6.718, 6.276, -0.511) ( 6.723, 6.283, -0.510) ( 0.07, 0.11, 0.05) 183: angle ( 7.350, 2.161, 1.524) ( 7.352, 2.163, 1.524) ( 0.02, 0.08, 0.00) @@ -172046,7 +172059,7 @@ 183: torsion ( 0.085, 0.141, 0.107) ( 0.085, 0.141, 0.107) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.173, 5.843, 3.461) ( 2.173, 5.843, 3.461) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 22 ( 0.001, 0.003, -0.029) ( 0.002, 0.004, -0.025) ( 0.00, 0.00, 0.01) 183: bond ( -0.285, 1.036, -3.315) ( -0.285, 1.036, -3.312) ( 0.00, 0.03, 0.09) 183: angle ( 0.181, -1.068, -0.350) ( 0.182, -1.067, -0.350) ( 0.01, 0.05, 0.00) @@ -172070,7 +172083,7 @@ 183: torsion ( 0.187, -0.049, 0.048) ( 0.187, -0.049, 0.048) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.856, -0.925, -2.194) ( 3.857, -0.925, -2.194) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( -2.189, 0.946, 0.748) ( -2.183, 0.951, 0.754) ( 0.26, 0.50, 0.41) 183: bond (-13.633, 0.941, 12.416) (-13.629, 0.945, 12.421) ( 0.03, 0.39, 0.04) 183: angle ( 2.350, 2.416, -9.408) ( 2.353, 2.418, -9.406) ( 0.09, 0.08, 0.02) @@ -172086,7 +172099,7 @@ 183: torsion ( -0.469, 0.506, 0.301) ( -0.469, 0.506, 0.301) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 4.645, -1.519, 1.461) ( 4.645, -1.518, 1.461) ( 0.00, 0.01, 0.00) -183: electro ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 27 (-12.122, -7.423, -2.247) (-12.117, -7.418, -2.244) ( 0.05, 0.07, 0.13) 183: bond (-15.148, -5.941, -10.039) (-15.143, -5.937, -10.037) ( 0.03, 0.08, 0.02) 183: angle ( -5.200, -8.059, 8.744) ( -5.198, -8.058, 8.745) ( 0.03, 0.02, 0.02) @@ -172102,7 +172115,8 @@ 183: torsion ( 0.438, -1.586, -0.782) ( 0.438, -1.586, -0.782) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.714, 3.690, -0.674) ( -0.714, 3.690, -0.674) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +17: /Volumes/Home/ghutchis/Desktop/UFF/phenyl-pyr.gpr +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 29 ( 0.008, 0.030, 0.008) ( 0.008, 0.032, 0.009) ( 0.00, 0.01, 0.00) 183: bond ( -0.087, -1.217, -1.051) ( -0.087, -1.215, -1.050) ( 0.00, 0.16, 0.14) 183: angle ( -0.252, 0.112, -0.110) ( -0.251, 0.113, -0.110) ( 0.02, 0.00, 0.00) @@ -172110,7 +172124,7 @@ 183: torsion ( -0.210, 0.236, -0.255) ( -0.210, 0.236, -0.255) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.441, 0.855, 0.093) ( 0.441, 0.855, 0.093) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( -0.057, 0.017, 0.002) ( -0.054, 0.018, 0.002) ( 0.02, 0.00, 0.00) 183: bond ( -1.435, 0.851, -0.093) ( -1.433, 0.852, -0.093) ( 0.17, 0.08, 0.00) 183: angle ( -0.122, -0.244, -0.343) ( -0.122, -0.243, -0.342) ( 0.00, 0.01, 0.02) @@ -172977,7 +172991,7 @@ 183: torsion ( 0.025, 0.048, 0.772) ( 0.025, 0.048, 0.772) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.506, -1.612, -0.646) ( -1.506, -1.612, -0.646) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 17 ( 23.103, 21.401, -13.776) ( 23.104, 21.402, -13.774) ( 0.00, 0.01, 0.01) 183: bond ( 0.013, 7.722, 8.189) ( 0.013, 7.723, 8.191) ( 0.00, 0.02, 0.02) 183: angle ( 23.319, 18.754, -17.721) ( 23.319, 18.754, -17.721) ( 0.00, 0.00, 0.00) @@ -172993,7 +173007,7 @@ 183: torsion ( 0.050, -0.044, -0.038) ( 0.050, -0.044, -0.038) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.372, -1.509, -0.461) ( -1.372, -1.509, -0.461) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 19 ( 7.842, 13.549, 15.910) ( 7.843, 13.550, 15.912) ( 0.01, 0.01, 0.01) 183: bond ( 4.298, -5.557, 10.878) ( 4.298, -5.556, 10.880) ( 0.01, 0.01, 0.02) 183: angle ( 5.140, 17.037, 6.669) ( 5.140, 17.038, 6.669) ( 0.01, 0.00, 0.00) @@ -173041,7 +173055,7 @@ 183: torsion ( 0.199, -0.107, 0.107) ( 0.199, -0.107, 0.107) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.832, 1.079, 1.011) ( -0.832, 1.079, 1.011) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( -2.164, 11.131, -4.375) ( -2.098, 11.194, -4.198) ( 3.06, 0.57, 4.03) 183: bond ( -0.517, -0.905, 0.501) ( -0.517, -0.903, 0.502) ( 0.04, 0.21, 0.04) 183: angle ( -5.394, 1.536, -2.786) ( -5.394, 1.537, -2.786) ( 0.01, 0.01, 0.00) @@ -173081,7 +173095,7 @@ 183: torsion ( -0.296, 0.484, 0.090) ( -0.296, 0.484, 0.090) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.355, -4.745, -4.467) ( -1.355, -4.744, -4.467) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( -8.350, 0.131, 25.967) ( -8.349, 0.134, 25.968) ( 0.01, 0.04, 0.00) 183: bond ( -1.481, 11.557, 2.165) ( -1.481, 11.560, 2.165) ( 0.01, 0.03, 0.01) 183: angle ( -9.788, -6.150, 26.139) ( -9.788, -6.150, 26.139) ( 0.00, 0.00, 0.00) @@ -173105,7 +173119,7 @@ 183: torsion ( -0.030, 0.061, -0.037) ( -0.030, 0.061, -0.037) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 1.567, -0.863, -2.222) ( 1.567, -0.863, -2.222) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 33 ( 15.026, -20.398, -24.613) ( 15.025, -20.394, -24.614) ( 0.01, 0.02, 0.00) 183: bond ( -4.753, -12.511, 5.560) ( -4.753, -12.507, 5.561) ( 0.01, 0.03, 0.01) 183: angle ( 21.861, -17.415, -20.481) ( 21.860, -17.414, -20.482) ( 0.00, 0.00, 0.00) @@ -173146,7 +173160,7 @@ 183: torsion ( -0.341, 0.212, 1.185) ( -0.341, 0.212, 1.185) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.730, -0.167, -0.086) ( -1.730, -0.167, -0.086) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 4 ( 0.009, -0.000, 0.009) ( 0.010, 0.001, 0.011) ( 0.00, 0.00, 0.00) 183: bond ( 0.230, -0.232, -0.242) ( 0.231, -0.231, -0.241) ( 0.03, 0.03, 0.03) 183: angle ( 3.596, 2.214, 1.320) ( 3.596, 2.214, 1.320) ( 0.01, 0.01, 0.02) @@ -173154,7 +173168,7 @@ 183: torsion ( 0.004, 0.023, -0.019) ( 0.004, 0.023, -0.019) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.478, -1.627, -0.730) ( -4.478, -1.627, -0.730) ( 0.00, 0.00, 0.00) -183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 5 ( -0.022, -0.019, 0.016) ( -0.022, -0.018, 0.019) ( 0.00, 0.00, 0.01) 183: bond ( 0.002, -0.007, 0.018) ( 0.002, -0.007, 0.021) ( 0.00, 0.00, 0.01) 183: angle ( 0.435, -0.097, -0.074) ( 0.436, -0.096, -0.074) ( 0.02, 0.00, 0.00) @@ -173162,7 +173176,7 @@ 183: torsion ( -0.046, 0.322, 0.110) ( -0.046, 0.322, 0.110) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -0.730, -0.080, -0.631) ( -0.730, -0.080, -0.631) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 6 ( -1.261, -10.162, -2.054) ( -1.171, -10.002, -2.417) ( 7.10, 1.58, 17.66) 183: bond ( -2.835, 3.345, 0.762) ( -2.831, 3.350, 0.763) ( 0.13, 0.16, 0.02) 183: angle ( -1.494, -1.139, -0.542) ( -1.493, -1.138, -0.541) ( 0.03, 0.02, 0.01) @@ -173257,6 +173271,7 @@ 183: strbnd ( 3.433, -7.634, 3.029) ( 3.432, -7.635, 3.028) ( 0.02, 0.01, 0.02) 183: torsion ( -1.295, -0.201, -0.359) ( -1.295, -0.201, -0.359) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +17: /Volumes/Home/ghutchis/Desktop/UFF/viagra.gpr 183: vdw ( 0.436, 1.064, -0.784) ( 0.436, 1.064, -0.784) ( 0.00, 0.00, 0.00) 183: electro ( 0.019, -0.933, 0.477) ( 0.019, -0.933, 0.477) ( 0.00, 0.00, 0.00) 183: 18 ( 4.892, -0.985, 0.285) ( 5.287, -1.716, -0.060) ( 8.09, 71.97, 9.84) @@ -173298,7 +173313,7 @@ 183: torsion ( -2.329, -0.221, -0.069) ( -2.329, -0.221, -0.069) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.131, 0.609, 4.454) ( 2.131, 0.609, 4.454) ( 0.01, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 23 ( -3.234, 0.160, 0.213) ( -3.041, 0.205, 0.050) ( 5.98, 0.73, 3.48) 183: bond ( 2.346, -0.713, 2.597) ( 2.348, -0.708, 2.600) ( 0.09, 0.35, 0.10) 183: angle ( -9.647, 2.693, -9.181) ( -9.647, 2.694, -9.181) ( 0.00, 0.05, 0.00) @@ -173314,7 +173329,7 @@ 183: torsion ( -0.038, 0.002, 0.057) ( -0.038, 0.002, 0.057) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.329, 1.697, 1.256) ( 2.329, 1.697, 1.256) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 25 ( -0.012, -0.040, -0.043) ( -0.010, -0.039, -0.041) ( 0.00, 0.01, 0.01) 183: bond ( -1.200, -1.265, 1.435) ( -1.199, -1.264, 1.436) ( 0.08, 0.08, 0.10) 183: angle ( -2.311, -0.524, -2.391) ( -2.311, -0.524, -2.391) ( 0.01, 0.02, 0.01) @@ -173338,7 +173353,7 @@ 183: torsion ( -0.250, -0.232, 0.047) ( -0.250, -0.232, 0.047) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.074, -1.282, -3.176) ( 2.074, -1.282, -3.176) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 28 ( -0.034, -0.055, -0.010) ( -0.032, -0.053, -0.008) ( 0.01, 0.01, 0.00) 183: bond ( 1.317, 0.998, 0.899) ( 1.318, 0.999, 0.900) ( 0.13, 0.10, 0.07) 183: angle ( -2.910, 1.945, 2.102) ( -2.910, 1.946, 2.102) ( 0.01, 0.02, 0.02) @@ -173354,7 +173369,7 @@ 183: torsion ( 0.274, -0.031, 0.167) ( 0.274, -0.031, 0.167) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.531, -2.539, -2.875) ( 2.532, -2.539, -2.875) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 30 ( 7.205, 2.240, 7.247) ( 7.205, 2.245, 7.247) ( 0.01, 0.22, 0.01) 183: bond ( -0.177, 0.738, -0.096) ( -0.177, 0.743, -0.096) ( 0.01, 0.36, 0.00) 183: angle ( 8.417, 3.317, 10.163) ( 8.417, 3.317, 10.163) ( 0.00, 0.00, 0.00) @@ -173424,6 +173439,26 @@ 183: bond ( 16.822, 1.066, 6.232) ( 16.827, 1.068, 6.236) ( 0.03, 0.19, 0.07) 183: angle ( -4.438, 2.007, 1.762) ( -4.436, 2.007, 1.763) ( 0.05, 0.03, 0.09) 183: strbnd ( -2.127, -1.024, -2.150) ( -2.127, -1.024, -2.150) ( 0.01, 0.00, 0.01) +214: ......./usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +214: self.stdin = io.open(p2cwrite, 'wb', bufsize) +214: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +214: self.stdout = io.open(c2pread, 'rb', bufsize) +214: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +214: self.stderr = io.open(errread, 'rb', bufsize) +214: ...... +214: ---------------------------------------------------------------------- +214: Ran 13 tests in 61.008s +214: +214: OK +214: +211/229 Test #214: pytest_babel ..................... Passed 62.39 sec +test 215 + Start 215: pytest_sym + +215: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pytest_sym.cmake" +215: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +215: Test timeout computed to be: 1500 +215: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf 183: torsion ( -0.016, -0.084, 0.056) ( -0.016, -0.083, 0.056) ( 0.00, 0.01, 0.00) 183: oop ( 0.013, 0.071, -0.048) ( 0.011, 0.060, -0.040) ( 0.00, 0.08, 0.04) 183: vdw (-10.436, -2.488, -6.572) (-10.436, -2.488, -6.572) ( 0.00, 0.00, 0.00) @@ -173563,7 +173598,7 @@ 183: torsion ( -0.442, 0.487, 0.072) ( -0.442, 0.487, 0.072) ( 0.00, 0.00, 0.00) 183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.399, 2.293, 2.016) ( 0.399, 2.293, 2.016) ( 0.00, 0.00, 0.00) -183: electro ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 24 ( 0.016, 0.004, -0.000) ( 0.017, 0.005, 0.001) ( 0.00, 0.00, 0.00) 183: bond ( 0.712, -0.619, -0.845) ( 0.713, -0.618, -0.844) ( 0.08, 0.05, 0.13) 183: angle ( -4.410, -0.925, -3.048) ( -4.410, -0.925, -3.048) ( 0.01, 0.03, 0.01) @@ -173610,7 +173645,7 @@ 183: angle ( 10.823, -6.670, -7.661) ( 10.824, -6.668, -7.659) ( 0.02, 0.03, 0.02) 183: strbnd ( -1.302, -1.496, -3.384) ( -1.303, -1.496, -3.384) ( 0.04, 0.04, 0.02) 183: torsion ( -0.752, -0.481, -0.404) ( -0.752, -0.481, -0.404) ( 0.01, 0.01, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.697, 3.940, 6.118) ( 2.697, 3.940, 6.118) ( 0.00, 0.00, 0.00) 183: electro ( 2.864, -0.239, 3.155) ( 2.864, -0.239, 3.155) ( 0.00, 0.00, 0.00) 183: 2 (-36.010, 4.515, 17.051) (-36.005, 4.520, 17.057) ( 0.01, 0.12, 0.03) @@ -173634,7 +173669,7 @@ 183: angle ( 0.591, 21.684, 6.844) ( 0.593, 21.686, 6.845) ( 0.09, 0.01, 0.02) 183: strbnd ( 1.406, -5.851, -0.013) ( 1.406, -5.852, -0.014) ( 0.04, 0.01, 0.00) 183: torsion ( 0.184, -1.989, -0.339) ( 0.185, -1.989, -0.339) ( 0.00, 0.01, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -5.463, -3.294, -7.182) ( -5.463, -3.294, -7.182) ( 0.00, 0.00, 0.00) 183: electro ( -1.941, -0.746, -2.788) ( -1.941, -0.746, -2.788) ( 0.00, 0.00, 0.00) 183: 5 ( 15.539, -6.936, -11.710) ( 15.544, -6.931, -11.704) ( 0.03, 0.08, 0.05) @@ -173650,7 +173685,7 @@ 183: angle ( 1.263, 4.370, -10.670) ( 1.265, 4.372, -10.668) ( 0.18, 0.05, 0.02) 183: strbnd ( 1.829, 0.313, 6.376) ( 1.828, 0.312, 6.375) ( 0.03, 0.02, 0.02) 183: torsion ( 2.320, 0.305, 0.903) ( 2.321, 0.305, 0.903) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 7.013, 1.540, -5.601) ( 7.013, 1.540, -5.601) ( 0.00, 0.00, 0.00) 183: electro ( 1.260, 1.567, 2.216) ( 1.260, 1.567, 2.216) ( 0.00, 0.00, 0.00) 183: 7 ( -5.272, -8.082, -8.394) ( -5.266, -8.076, -8.389) ( 0.11, 0.07, 0.07) @@ -173658,7 +173693,7 @@ 183: angle ( -0.655, -5.211, -2.282) ( -0.653, -5.209, -2.280) ( 0.12, 0.03, 0.08) 183: strbnd ( 5.025, 4.822, 7.145) ( 5.024, 4.821, 7.144) ( 0.01, 0.02, 0.01) 183: torsion ( 0.524, -0.894, 0.352) ( 0.524, -0.894, 0.352) ( 0.00, 0.01, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -4.384, -0.621, -5.255) ( -4.383, -0.621, -5.255) ( 0.00, 0.00, 0.00) 183: electro ( -0.016, -0.029, 0.035) ( -0.016, -0.029, 0.035) ( 0.00, 0.00, 0.00) 183: 8 ( 1.728, 10.474, 24.887) ( 1.734, 10.474, 24.938) ( 0.32, 0.00, 0.20) @@ -173874,7 +173909,7 @@ 183: angle ( 3.342, 1.196, -0.586) ( 3.343, 1.196, -0.585) ( 0.02, 0.01, 0.03) 183: strbnd ( -1.346, -0.265, -0.102) ( -1.346, -0.265, -0.102) ( 0.00, 0.00, 0.00) 183: torsion ( 0.449, 0.094, -1.417) ( 0.449, 0.094, -1.417) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -3.769, 1.870, 2.782) ( -3.769, 1.870, 2.782) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 35 ( 3.186, 4.348, -12.560) ( 3.187, 4.349, -12.557) ( 0.03, 0.02, 0.02) @@ -173906,7 +173941,7 @@ 183: angle ( -1.029, -0.520, -0.457) ( -1.029, -0.520, -0.457) ( 0.05, 0.02, 0.00) 183: strbnd ( 0.813, 0.452, -0.424) ( 0.813, 0.452, -0.424) ( 0.00, 0.00, 0.00) 183: torsion ( 0.168, 0.305, 0.160) ( 0.168, 0.305, 0.160) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.572, 0.942, -0.759) ( 2.572, 0.942, -0.759) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 39 ( -2.366, 11.043, -1.302) ( -2.365, 11.045, -1.301) ( 0.04, 0.02, 0.05) @@ -173946,7 +173981,7 @@ 183: angle ( 0.239, -0.414, 2.123) ( 0.239, -0.413, 2.123) ( 0.00, 0.02, 0.02) 183: strbnd ( -0.632, -0.208, -0.263) ( -0.633, -0.208, -0.263) ( 0.00, 0.00, 0.00) 183: torsion ( -0.014, 0.348, -0.265) ( -0.014, 0.348, -0.265) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -1.406, -0.348, -2.640) ( -1.406, -0.348, -2.640) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 44 ( -3.360, -5.091, 10.354) ( -3.359, -5.090, 10.356) ( 0.02, 0.02, 0.03) @@ -174018,7 +174053,7 @@ 183: angle ( 0.750, 1.477, -1.453) ( 0.750, 1.478, -1.453) ( 0.03, 0.03, 0.02) 183: strbnd ( 0.385, 0.337, 0.420) ( 0.385, 0.337, 0.420) ( 0.00, 0.00, 0.00) 183: torsion ( -1.909, 1.279, 0.487) ( -1.909, 1.279, 0.487) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.246, -0.685, 1.314) ( 0.246, -0.685, 1.314) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 53 ( 13.213, -8.643, 4.216) ( 13.227, -8.641, 4.183) ( 0.11, 0.02, 0.79) @@ -174034,7 +174069,7 @@ 183: angle ( -3.795, 1.395, -1.482) ( -3.795, 1.395, -1.482) ( 0.01, 0.01, 0.03) 183: strbnd ( -1.388, -0.259, -0.495) ( -1.388, -0.259, -0.495) ( 0.00, 0.00, 0.00) 183: torsion ( 0.002, -0.000, -0.006) ( 0.002, -0.000, -0.006) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.191, 0.071, 0.806) ( 2.191, 0.071, 0.806) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 55 (-10.238, 6.128, 6.355) (-10.237, 6.129, 6.357) ( 0.01, 0.02, 0.02) @@ -174042,7 +174077,7 @@ 183: angle ( -3.786, -2.269, -1.680) ( -3.786, -2.268, -1.680) ( 0.01, 0.01, 0.02) 183: strbnd ( -1.833, 0.486, 0.087) ( -1.833, 0.486, 0.087) ( 0.00, 0.00, 0.00) 183: torsion ( 0.000, 0.001, -0.001) ( 0.000, 0.001, -0.001) ( 0.00, 0.00, 0.00) -183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 3.040, 1.129, -0.155) ( 3.040, 1.129, -0.155) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 56 ( -3.327, 4.630, -12.310) ( -3.326, 4.631, -12.307) ( 0.02, 0.02, 0.02) @@ -174050,7 +174085,7 @@ 183: angle ( -3.994, -2.155, -0.872) ( -3.993, -2.155, -0.872) ( 0.01, 0.02, 0.01) 183: strbnd ( -1.307, 0.375, -1.326) ( -1.307, 0.375, -1.326) ( 0.00, 0.00, 0.00) 183: torsion ( -0.002, 0.012, 0.005) ( -0.002, 0.012, 0.005) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 2.154, 1.213, 1.884) ( 2.154, 1.213, 1.884) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 57 ( -0.307, -9.122, -8.188) ( -0.306, -9.120, -8.187) ( 0.02, 0.02, 0.02) @@ -174058,7 +174093,7 @@ 183: angle ( 0.266, 0.885, -1.246) ( 0.266, 0.885, -1.246) ( 0.01, 0.02, 0.03) 183: strbnd ( 0.564, 0.787, 0.734) ( 0.564, 0.787, 0.734) ( 0.00, 0.00, 0.00) 183: torsion ( 0.170, -0.005, 0.024) ( 0.170, -0.005, 0.024) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.131, 1.130, 0.592) ( -2.131, 1.130, 0.592) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 58 ( 9.212, 6.945, -1.363) ( 9.214, 6.946, -1.362) ( 0.03, 0.02, 0.05) @@ -174066,7 +174101,7 @@ 183: angle ( 0.058, -0.350, -1.218) ( 0.058, -0.349, -1.217) ( 0.00, 0.01, 0.04) 183: strbnd ( -0.521, -1.011, 0.065) ( -0.521, -1.011, 0.065) ( 0.00, 0.00, 0.00) 183: torsion ( 0.181, -0.338, -0.064) ( 0.181, -0.338, -0.064) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( -2.678, 1.870, 1.221) ( -2.678, 1.870, 1.222) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 59 (-10.799, -6.712, -0.430) (-10.797, -6.711, -0.429) ( 0.02, 0.02, 0.03) @@ -174074,7 +174109,7 @@ 183: angle ( 0.385, -0.545, 0.558) ( 0.385, -0.545, 0.558) ( 0.01, 0.02, 0.03) 183: strbnd ( 0.887, 0.269, 0.033) ( 0.887, 0.269, 0.033) ( 0.00, 0.00, 0.00) 183: torsion ( 0.569, -0.988, -0.256) ( 0.569, -0.988, -0.256) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, 0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.191, 2.279, -2.071) ( 0.191, 2.279, -2.071) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: 60 ( 9.776, -8.215, 3.975) ( 9.777, -8.214, 3.976) ( 0.02, 0.02, 0.02) @@ -174106,11 +174141,11 @@ 183: angle ( 0.410, 1.448, 2.720) ( 0.410, 1.449, 2.720) ( 0.01, 0.02, 0.02) 183: strbnd ( 0.495, -0.112, 0.334) ( 0.495, -0.112, 0.334) ( 0.00, 0.00, 0.00) 183: torsion ( -0.316, -0.287, 0.358) ( -0.316, -0.287, 0.358) ( 0.00, 0.00, 0.00) -183: oop ( 0.000, -0.000, 0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) +183: oop ( -0.000, 0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: vdw ( 0.419, -1.051, -4.577) ( 0.419, -1.051, -4.577) ( 0.00, 0.00, 0.00) 183: electro ( -0.000, -0.000, -0.000) ( 0.000, 0.000, 0.000) ( 0.00, 0.00, 0.00) 183: ok 36 # gradients -213/229 Test #183: test_ffmmff94_5 .................. Passed 184.69 sec +212/229 Test #183: test_ffmmff94_5 .................. Passed 221.96 sec test 216 Start 216: pytest_smartssym @@ -174118,19 +174153,7 @@ 216: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 216: Test timeout computed to be: 1500 216: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf -216: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -216: self.stdin = io.open(p2cwrite, 'wb', bufsize) -216: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -216: self.stdout = io.open(c2pread, 'rb', bufsize) -216: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -216: self.stderr = io.open(errread, 'rb', bufsize) -216: .... -216: ---------------------------------------------------------------------- -216: Ran 4 tests in 8.072s -216: -216: OK -216: -214/229 Test #216: pytest_smartssym ................. Passed 8.34 sec +213/229 Test #17: test_builder_1 ................... Passed 1017.86 sec test 217 Start 217: pytest_fastsearch @@ -174140,11 +174163,11 @@ 217: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf 217: . 217: ---------------------------------------------------------------------- -217: Ran 1 test in 0.439s +217: Ran 1 test in 1.109s 217: 217: OK 217: -215/229 Test #217: pytest_fastsearch ................ Passed 0.77 sec +214/229 Test #217: pytest_fastsearch ................ Passed 1.78 sec test 218 Start 218: pytest_distgeom @@ -174152,19 +174175,19 @@ 218: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 218: Test timeout computed to be: 1500 218: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf -218: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -218: self.stdin = io.open(p2cwrite, 'wb', bufsize) -218: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -218: self.stdout = io.open(c2pread, 'rb', bufsize) -218: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -218: self.stderr = io.open(errread, 'rb', bufsize) -218: . -218: ---------------------------------------------------------------------- -218: Ran 1 test in 773.311s -218: -218: OK -218: -216/229 Test #218: pytest_distgeom .................. Passed 773.64 sec +216: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +216: self.stdin = io.open(p2cwrite, 'wb', bufsize) +216: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +216: self.stdout = io.open(c2pread, 'rb', bufsize) +216: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used +216: self.stderr = io.open(errread, 'rb', bufsize) +216: .... +216: ---------------------------------------------------------------------- +216: Ran 4 tests in 18.153s +216: +216: OK +216: +215/229 Test #216: pytest_smartssym ................. Passed 18.80 sec test 219 Start 219: pytest_unique @@ -174180,11 +174203,11 @@ 219: self.stderr = io.open(errread, 'rb', bufsize) 219: . 219: ---------------------------------------------------------------------- -219: Ran 1 test in 1.503s +219: Ran 1 test in 3.761s 219: 219: OK 219: -217/229 Test #219: pytest_unique .................... Passed 1.76 sec +216/229 Test #219: pytest_unique .................... Passed 4.48 sec test 220 Start 220: pytest_kekule @@ -174200,11 +174223,11 @@ 220: self.stderr = io.open(errread, 'rb', bufsize) 220: ... 220: ---------------------------------------------------------------------- -220: Ran 3 tests in 3.576s +220: Ran 3 tests in 9.630s 220: 220: OK 220: -218/229 Test #220: pytest_kekule .................... Passed 3.85 sec +217/229 Test #220: pytest_kekule .................... Passed 10.41 sec test 221 Start 221: pytest_pdbformat @@ -174220,11 +174243,11 @@ 221: self.stderr = io.open(errread, 'rb', bufsize) 221: . 221: ---------------------------------------------------------------------- -221: Ran 1 test in 0.153s +221: Ran 1 test in 0.477s 221: 221: OK 221: -219/229 Test #221: pytest_pdbformat ................. Passed 0.43 sec +218/229 Test #221: pytest_pdbformat ................. Passed 1.19 sec test 222 Start 222: pytest_RInChI @@ -174234,11 +174257,11 @@ 222: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf 222: .. 222: ---------------------------------------------------------------------- -222: Ran 2 tests in 6.315s +222: Ran 2 tests in 17.850s 222: 222: OK 222: -220/229 Test #222: pytest_RInChI .................... Passed 6.62 sec +219/229 Test #222: pytest_RInChI .................... Passed 18.61 sec test 223 Start 223: pybindtest_bindings @@ -174246,245 +174269,6 @@ 223: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test 223: Test timeout computed to be: 1500 223: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf -215: /usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -215: self.stdin = io.open(p2cwrite, 'wb', bufsize) -215: /usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -215: self.stdout = io.open(c2pread, 'rb', bufsize) -215: /usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used -215: self.stderr = io.open(errread, 'rb', bufsize) -215: F.........F.F...F....FF... -215: ====================================================================== -215: FAIL: testInChItoSMI (__main__.TestCisTransSym.testInChItoSMI) -215: Verify that the InChI is read correctly -215: ---------------------------------------------------------------------- -215: Traceback (most recent call last): -215: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testsym.py", line 28, in testInChItoSMI -215: self.assertEqual(output.rstrip(), self.cansmi) -215: AssertionError: '' != 'Cl/C=C/C=C\\Br' -215: + Cl/C=C/C=C\Br -215: -215: ====================================================================== -215: FAIL: testSMILEStoInChI (__main__.TestConversions.testSMILEStoInChI) -215: ---------------------------------------------------------------------- -215: Traceback (most recent call last): -215: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testsym.py", line 166, in testSMILEStoInChI -215: self.assertEqual(output.rstrip(), can) -215: AssertionError: '' != 'FC=CCl' -215: + FC=CCl -215: -215: ====================================================================== -215: FAIL: testInChItoSMI (__main__.TestLonePairTetSym.testInChItoSMI) -215: Verify that the InChI is read correctly -215: ---------------------------------------------------------------------- -215: Traceback (most recent call last): -215: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testsym.py", line 28, in testInChItoSMI -215: self.assertEqual(output.rstrip(), self.cansmi) -215: AssertionError: '' != 'C[S@](=O)Cl' -215: + C[S@](=O)Cl -215: -215: ====================================================================== -215: FAIL: testInChItoSMI (__main__.TestRingBondCisTransSym.testInChItoSMI) -215: Verify that the InChI is read correctly -215: ---------------------------------------------------------------------- -215: Traceback (most recent call last): -215: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testsym.py", line 28, in testInChItoSMI -215: self.assertEqual(output.rstrip(), self.cansmi) -215: AssertionError: '' != 'I/C=C/1\\CN1' -215: + I/C=C/1\CN1 -215: -215: ====================================================================== -215: FAIL: testInChIToSMILES_Bug (__main__.TestStereoConversion.testInChIToSMILES_Bug) -215: PR#2101034- InChI <-> SMILES conv misrepresents stereo -215: ---------------------------------------------------------------------- -215: Traceback (most recent call last): -215: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testsym.py", line 341, in testInChIToSMILES_Bug -215: self.assertEqual(output.rstrip(), "C=C/C=C/c1ccccc1") -215: AssertionError: '' != 'C=C/C=C/c1ccccc1' -215: + C=C/C=C/c1ccccc1 -215: -215: ====================================================================== -215: FAIL: testInChItoSMI (__main__.TestTetSym.testInChItoSMI) -215: Verify that the InChI is read correctly -215: ---------------------------------------------------------------------- -215: Traceback (most recent call last): -215: File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testsym.py", line 28, in testInChItoSMI -215: self.assertEqual(output.rstrip(), self.cansmi) -215: AssertionError: '' != 'C[C@](Br)(Cl)F' -215: + C[C@](Br)(Cl)F -215: -215: ---------------------------------------------------------------------- -215: Ran 26 tests in 935.350s -215: -215: FAILED (failures=6) -215: -215: CMake Error at pytest_sym.cmake:20 (MESSAGE): -215: 1 -215: -215: -221/229 Test #215: pytest_sym .......................***Failed Error regular expression found in output. Regex=[FAIL]935.70 sec -/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf -/usr/lib/python3.11/subprocess.py:1008: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used - self.stdin = io.open(p2cwrite, 'wb', bufsize) -/usr/lib/python3.11/subprocess.py:1014: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used - self.stdout = io.open(c2pread, 'rb', bufsize) -/usr/lib/python3.11/subprocess.py:1019: RuntimeWarning: line buffering (buffering=1) isn't supported in binary mode, the default buffer size will be used - self.stderr = io.open(errread, 'rb', bufsize) -F.........F.F...F....FF... -====================================================================== -FAIL: testInChItoSMI (__main__.TestCisTransSym.testInChItoSMI) -Verify that the InChI is read correctly ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testsym.py", line 28, in testInChItoSMI - self.assertEqual(output.rstrip(), self.cansmi) -AssertionError: '' != 'Cl/C=C/C=C\\Br' -+ Cl/C=C/C=C\Br - -====================================================================== -FAIL: testSMILEStoInChI (__main__.TestConversions.testSMILEStoInChI) ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testsym.py", line 166, in testSMILEStoInChI - self.assertEqual(output.rstrip(), can) -AssertionError: '' != 'FC=CCl' -+ FC=CCl - -====================================================================== -FAIL: testInChItoSMI (__main__.TestLonePairTetSym.testInChItoSMI) -Verify that the InChI is read correctly ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testsym.py", line 28, in testInChItoSMI - self.assertEqual(output.rstrip(), self.cansmi) -AssertionError: '' != 'C[S@](=O)Cl' -+ C[S@](=O)Cl - -====================================================================== -FAIL: testInChItoSMI (__main__.TestRingBondCisTransSym.testInChItoSMI) -Verify that the InChI is read correctly ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testsym.py", line 28, in testInChItoSMI - self.assertEqual(output.rstrip(), self.cansmi) -AssertionError: '' != 'I/C=C/1\\CN1' -+ I/C=C/1\CN1 - -====================================================================== -FAIL: testInChIToSMILES_Bug (__main__.TestStereoConversion.testInChIToSMILES_Bug) -PR#2101034- InChI <-> SMILES conv misrepresents stereo ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testsym.py", line 341, in testInChIToSMILES_Bug - self.assertEqual(output.rstrip(), "C=C/C=C/c1ccccc1") -AssertionError: '' != 'C=C/C=C/c1ccccc1' -+ C=C/C=C/c1ccccc1 - -====================================================================== -FAIL: testInChItoSMI (__main__.TestTetSym.testInChItoSMI) -Verify that the InChI is read correctly ----------------------------------------------------------------------- -Traceback (most recent call last): - File "/build/reproducible-path/openbabel-3.1.1+dfsg/test/testsym.py", line 28, in testInChItoSMI - self.assertEqual(output.rstrip(), self.cansmi) -AssertionError: '' != 'C[C@](Br)(Cl)F' -+ C[C@](Br)(Cl)F - ----------------------------------------------------------------------- -Ran 26 tests in 935.350s - -FAILED (failures=6) - -CMake Error at pytest_sym.cmake:20 (MESSAGE): - 1 - - - -test 224 - Start 224: pybindtest__pybel - -224: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest__pybel.cmake" -224: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -224: Test timeout computed to be: 1500 -224: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf -224: .........................============================== -224: *** Open Babel Warning in WriteMolecule -224: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. -224: .....============================== -224: *** Open Babel Error in SMARTSError -224: SMARTS Error: -224: [#NOEL][#NOEL] -224: ^ -224: -224: .... -224: ---------------------------------------------------------------------- -224: Ran 34 tests in 65.526s -224: -224: OK -224: -222/229 Test #224: pybindtest__pybel ................ Passed 66.48 sec -test 225 - Start 225: pybindtest_example - -225: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_example.cmake" -225: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -225: Test timeout computed to be: 1500 -225: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf -225: .. -225: ---------------------------------------------------------------------- -225: Ran 2 tests in 0.002s -225: -225: OK -225: -223/229 Test #225: pybindtest_example ............... Passed 0.60 sec -test 226 - Start 226: pybindtest_obconv_writers - -226: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_obconv_writers.cmake" -226: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -226: Test timeout computed to be: 1500 -226: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf -226: ............................................................................................................................................. -226: ---------------------------------------------------------------------- -226: Ran 141 tests in 0.553s -226: -226: OK -226: -224/229 Test #226: pybindtest_obconv_writers ........ Passed 1.14 sec -test 227 - Start 227: pybindtest_cdjsonformat - -227: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_cdjsonformat.cmake" -227: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -227: Test timeout computed to be: 1500 -227: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf -227: .......... -227: ---------------------------------------------------------------------- -227: Ran 10 tests in 0.029s -227: -227: OK -227: -225/229 Test #227: pybindtest_cdjsonformat .......... Passed 0.86 sec -test 228 - Start 228: pybindtest_pcjsonformat - -228: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_pcjsonformat.cmake" -228: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -228: Test timeout computed to be: 1500 -228: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf -228: ................. -228: ---------------------------------------------------------------------- -228: Ran 17 tests in 0.081s -228: -228: OK -228: -226/229 Test #228: pybindtest_pcjsonformat .......... Passed 0.74 sec -test 229 - Start 229: pybindtest_roundtrip - -229: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_roundtrip.cmake" -229: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test -229: Test timeout computed to be: 1500 -229: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf 223: ...============================== 223: *** Open Babel Warning in WriteMolecule 223: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. @@ -174555,14 +174339,14 @@ 223: *** Open Babel Warning in ParseSmiles 223: Failed to kekulize aromatic SMILES 223: -223: ...terminate called after throwing an instance of 'std::bad_alloc' -223: what(): std::bad_alloc +223: ...terminate called after throwing an instance of 'std::length_error' +223: what(): basic_string::_M_create 223: 223: CMake Error at pybindtest_bindings.cmake:20 (MESSAGE): 223: Subprocess aborted 223: 223: -227/229 Test #223: pybindtest_bindings ..............***Failed 141.59 sec +220/229 Test #223: pybindtest_bindings ..............***Failed 326.45 sec /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf ...============================== *** Open Babel Warning in WriteMolecule @@ -174634,15 +174418,101 @@ *** Open Babel Warning in ParseSmiles Failed to kekulize aromatic SMILES -...terminate called after throwing an instance of 'std::bad_alloc' - what(): std::bad_alloc +...terminate called after throwing an instance of 'std::length_error' + what(): basic_string::_M_create CMake Error at pybindtest_bindings.cmake:20 (MESSAGE): Subprocess aborted -228/229 Test #213: inchiSteffen_PubChem.smi_Test ....***Timeout 1500.12 sec +test 224 + Start 224: pybindtest__pybel + +224: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest__pybel.cmake" +224: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +224: Test timeout computed to be: 1500 +224: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +224: .........................============================== +224: *** Open Babel Warning in WriteMolecule +224: No 2D or 3D coordinates exist. Stereochemical information will be stored using an Open Babel extension. To generate 2D or 3D coordinates instead use --gen2D or --gen3D. +224: .....============================== +224: *** Open Babel Error in SMARTSError +224: SMARTS Error: +224: [#NOEL][#NOEL] +224: ^ +224: +224: .... +224: ---------------------------------------------------------------------- +224: Ran 34 tests in 162.646s +224: +224: OK +224: +221/229 Test #224: pybindtest__pybel ................ Passed 164.56 sec +test 225 + Start 225: pybindtest_example + +225: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_example.cmake" +225: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +225: Test timeout computed to be: 1500 +225: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +225: .. +225: ---------------------------------------------------------------------- +225: Ran 2 tests in 0.006s +225: +225: OK +225: +222/229 Test #225: pybindtest_example ............... Passed 1.71 sec +test 226 + Start 226: pybindtest_obconv_writers + +226: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_obconv_writers.cmake" +226: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +226: Test timeout computed to be: 1500 +226: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +226: ............................................................................................................................................. +226: ---------------------------------------------------------------------- +226: Ran 141 tests in 1.211s +226: +226: OK +226: +223/229 Test #226: pybindtest_obconv_writers ........ Passed 3.10 sec +test 227 + Start 227: pybindtest_cdjsonformat + +227: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_cdjsonformat.cmake" +227: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +227: Test timeout computed to be: 1500 +227: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +227: .......... +227: ---------------------------------------------------------------------- +227: Ran 10 tests in 0.035s +227: +227: OK +227: +224/229 Test #227: pybindtest_cdjsonformat .......... Passed 1.79 sec +test 228 + Start 228: pybindtest_pcjsonformat + +228: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_pcjsonformat.cmake" +228: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +228: Test timeout computed to be: 1500 +228: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +228: ................. +228: ---------------------------------------------------------------------- +228: Ran 17 tests in 0.210s +228: +228: OK +228: +225/229 Test #228: pybindtest_pcjsonformat .......... Passed 1.98 sec +test 229 + Start 229: pybindtest_roundtrip + +229: Test command: /usr/bin/cmake "-P" "/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test/pybindtest_roundtrip.cmake" +229: Working Directory: /build/reproducible-path/openbabel-3.1.1+dfsg/builddir/test +229: Test timeout computed to be: 1500 +229: /build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf +226/229 Test #213: inchiSteffen_PubChem.smi_Test ....***Timeout 1500.12 sec ============================== *** Open Babel Warning in InChI code #6 :Accepted unusual valence(s): C(3); @@ -174653,6 +174523,12 @@ *** Open Babel Warning in InChI code #30 :Salt was disconnected; +227/229 Test #215: pytest_sym .......................***Timeout 1500.16 sec +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf + +228/229 Test #218: pytest_distgeom ..................***Timeout 1500.14 sec +/build/reproducible-path/openbabel-3.1.1+dfsg/scripts/python:/build/reproducible-path/openbabel-3.1.1+dfsg/builddir/lib/arm-linux-gnueabihf + 229: ============================== 229: *** Open Babel Error in TetStereoToWedgeHash 229: Failed to set stereochemistry as unable to find an available bond @@ -174754,15 +174630,15 @@ 229: ResourceWarning: Enable tracemalloc to get the object allocation traceback 229: . 229: ---------------------------------------------------------------------- -229: Ran 1 test in 753.386s +229: Ran 1 test in 1323.546s 229: 229: OK 229: -229/229 Test #229: pybindtest_roundtrip ............. Passed 754.21 sec +229/229 Test #229: pybindtest_roundtrip ............. Passed 1325.30 sec -97% tests passed, 7 tests failed out of 229 +97% tests passed, 8 tests failed out of 229 -Total Test time (real) = 2167.16 sec +Total Test time (real) = 2887.31 sec The following tests FAILED: 82 - test_regressions_1 (Subprocess aborted) @@ -174770,12 +174646,13 @@ 149 - test_tautomer_22 (Subprocess aborted) 154 - test_tautomer_27 (Subprocess aborted) 213 - inchiSteffen_PubChem.smi_Test (Timeout) - 215 - pytest_sym (Failed) + 215 - pytest_sym (Timeout) + 218 - pytest_distgeom (Timeout) 223 - pybindtest_bindings (Failed) Errors while running CTest make[2]: *** [Makefile:74: test] Error 8 make[2]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' -dh_auto_test: error: cd builddir && make -j3 test ARGS\+=--verbose ARGS\+=-j3 returned exit code 2 +dh_auto_test: error: cd builddir && make -j4 test ARGS\+=--verbose ARGS\+=-j4 returned exit code 2 make[1]: [debian/rules:54: override_dh_auto_test] Error 25 (ignored) make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' create-stamp debian/debhelper-build-stamp @@ -174784,7 +174661,7 @@ debian/rules override_dh_auto_install make[1]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_auto_install - cd builddir && make -j3 install DESTDIR=/build/reproducible-path/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" + cd builddir && make -j4 install DESTDIR=/build/reproducible-path/openbabel-3.1.1\+dfsg/debian/tmp AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" make[2]: Entering directory '/build/reproducible-path/openbabel-3.1.1+dfsg/builddir' /usr/bin/cmake -S/build/reproducible-path/openbabel-3.1.1+dfsg -B/build/reproducible-path/openbabel-3.1.1+dfsg/builddir --check-build-system CMakeFiles/Makefile.cmake 0 make -f CMakeFiles/Makefile2 preinstall @@ -175157,25 +175034,25 @@ make[1]: Leaving directory '/build/reproducible-path/openbabel-3.1.1+dfsg' dh_makeshlibs -a -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_shlibdeps -a -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obspectrophore contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obconformer contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obfitall contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obgrep contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obsym contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obenergy contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obtautomer contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obabel contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obgen contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obdistgen contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obrotamer contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obprobe contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obminimize contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obsym contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obthermo contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obspectrophore contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obrotate contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obfit contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obprop contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obabel contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obgen contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obconformer contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obthermo contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obrms contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obminimize contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obmm contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obfit contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin -dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obenergy contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obfitall contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obprobe contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin +dpkg-shlibdeps: warning: debian/openbabel/usr/bin/obrotamer contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin dpkg-shlibdeps: warning: symbol __aeabi_atexit@CXXABI_ARM_1.3.3 used by debian/libopenbabel7/usr/lib/arm-linux-gnueabihf/libopenbabel.so.7.0.0 found in none of the libraries dpkg-shlibdeps: warning: debian/openbabel-gui/usr/bin/obgui contains an unresolvable reference to symbol __aeabi_atexit@GLIBC_2.4: it's probably a plugin dh_installdeb -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir @@ -175184,18 +175061,18 @@ dpkg-gencontrol: warning: Provides field of package python3-openbabel: substitution variable ${python3:Provides} used, but is not defined dh_md5sums -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir dh_builddeb -O--builddirectory=/build/reproducible-path/openbabel-3.1.1\+dfsg/builddir -dpkg-deb: building package 'libopenbabel-dev' in '../libopenbabel-dev_3.1.1+dfsg-9_armhf.deb'. -dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_3.1.1+dfsg-9_armhf.deb'. dpkg-deb: building package 'openbabel' in '../openbabel_3.1.1+dfsg-9_armhf.deb'. +dpkg-deb: building package 'python3-openbabel-dbgsym' in '../python3-openbabel-dbgsym_3.1.1+dfsg-9_armhf.deb'. +dpkg-deb: building package 'libopenbabel7-dbgsym' in '../libopenbabel7-dbgsym_3.1.1+dfsg-9_armhf.deb'. +dpkg-deb: building package 'openbabel-gui-dbgsym' in '../openbabel-gui-dbgsym_3.1.1+dfsg-9_armhf.deb'. dpkg-deb: building package 'openbabel-dbgsym' in '../openbabel-dbgsym_3.1.1+dfsg-9_armhf.deb'. -dpkg-deb: building package 'libopenbabel7' in '../libopenbabel7_3.1.1+dfsg-9_armhf.deb'. +dpkg-deb: building package 'libopenbabel-dev' in '../libopenbabel-dev_3.1.1+dfsg-9_armhf.deb'. dpkg-deb: building package 'openbabel-gui' in '../openbabel-gui_3.1.1+dfsg-9_armhf.deb'. -dpkg-deb: building package 'openbabel-gui-dbgsym' in '../openbabel-gui-dbgsym_3.1.1+dfsg-9_armhf.deb'. -dpkg-deb: building package 'python3-openbabel-dbgsym' in '../python3-openbabel-dbgsym_3.1.1+dfsg-9_armhf.deb'. +dpkg-deb: building package 'libopenbabel7' in '../libopenbabel7_3.1.1+dfsg-9_armhf.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl' in '../libchemistry-openbabel-perl_3.1.1+dfsg-9_armhf.deb'. dpkg-deb: building package 'libchemistry-openbabel-perl-dbgsym' in '../libchemistry-openbabel-perl-dbgsym_3.1.1+dfsg-9_armhf.deb'. -dpkg-deb: building package 'libopenbabel7-dbgsym' in '../libopenbabel7-dbgsym_3.1.1+dfsg-9_armhf.deb'. dpkg-deb: building package 'libopenbabel-doc' in '../libopenbabel-doc_3.1.1+dfsg-9_all.deb'. +dpkg-deb: building package 'python3-openbabel' in '../python3-openbabel_3.1.1+dfsg-9_armhf.deb'. dpkg-genbuildinfo --build=binary -O../openbabel_3.1.1+dfsg-9_armhf.buildinfo dpkg-genchanges --build=binary -O../openbabel_3.1.1+dfsg-9_armhf.changes dpkg-genchanges: info: binary-only upload (no source code included) @@ -175203,12 +175080,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: not including original source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/26182/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/26182/tmp/hooks/B01_cleanup finished I: unmounting dev/ptmx filesystem I: unmounting dev/pts filesystem I: unmounting dev/shm filesystem I: unmounting proc filesystem I: unmounting sys filesystem I: cleaning the build env -I: removing directory /srv/workspace/pbuilder/7988 and its subdirectories -I: Current time: Mon Jan 15 16:53:41 -12 2024 -I: pbuilder-time-stamp: 1705380821 +I: removing directory /srv/workspace/pbuilder/26182 and its subdirectories +I: Current time: Tue Jan 16 20:53:54 +14 2024 +I: pbuilder-time-stamp: 1705388034