Diff of the two buildlogs: -- --- b1/build.log 2024-05-11 22:59:05.912636004 +0000 +++ b2/build.log 2024-05-11 23:03:06.430392751 +0000 @@ -1,6 +1,6 @@ I: pbuilder: network access will be disabled during build -I: Current time: Sat May 11 10:55:34 -12 2024 -I: pbuilder-time-stamp: 1715468134 +I: Current time: Sun May 12 12:59:17 +14 2024 +I: pbuilder-time-stamp: 1715468357 I: Building the build Environment I: extracting base tarball [/var/cache/pbuilder/unstable-reproducible-base.tgz] I: copying local configuration @@ -25,52 +25,84 @@ dpkg-source: info: unpacking libgridxc_2.0.1-1.debian.tar.xz I: using fakeroot in build. I: Installing the build-deps -I: user script /srv/workspace/pbuilder/10433/tmp/hooks/D02_print_environment starting +I: user script /srv/workspace/pbuilder/20466/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 May 11 22:59 /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/20466/tmp/hooks/D01_modify_environment finished +I: user script /srv/workspace/pbuilder/20466/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='unstable' - 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]="21" [3]="1" [4]="release" [5]="arm-unknown-linux-gnueabihf") + BASH_VERSION='5.2.21(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=unstable + EUID=0 + FUNCNAME=([0]="Echo" [1]="main") + GROUPS=() + HOME=/root + HOSTNAME=i-capture-the-hostname + HOSTTYPE=arm + HOST_ARCH=armhf IFS=' ' - INVOCATION_ID='4c687399c8c240de967ae9902ad01e9b' - 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='10433' - PS1='# ' - PS2='> ' + INVOCATION_ID=24849a4f870a49afa96c2b4d8538971e + 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=20466 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.SqtPYgBk/pbuilderrc_i2wl --distribution unstable --hookdir /etc/pbuilder/first-build-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.SqtPYgBk/b1 --logfile b1/build.log libgridxc_2.0.1-1.dsc' - SUDO_GID='110' - SUDO_UID='103' - 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.SqtPYgBk/pbuilderrc_VBWB --distribution unstable --hookdir /etc/pbuilder/rebuild-hooks --debbuildopts -b --basetgz /var/cache/pbuilder/unstable-reproducible-base.tgz --buildresult /srv/reproducible-results/rbuild-debian/r-b-build.SqtPYgBk/b2 --logfile b2/build.log libgridxc_2.0.1-1.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 virt32z 6.1.0-21-armmp-lpae #1 SMP Debian 6.1.90-1 (2024-05-03) armv7l GNU/Linux + Linux i-capture-the-hostname 6.1.0-21-arm64 #1 SMP Debian 6.1.90-1 (2024-05-03) aarch64 GNU/Linux I: ls -l /bin - lrwxrwxrwx 1 root root 7 May 10 07:45 /bin -> usr/bin -I: user script /srv/workspace/pbuilder/10433/tmp/hooks/D02_print_environment finished + lrwxrwxrwx 1 root root 7 May 9 07:43 /bin -> usr/bin +I: user script /srv/workspace/pbuilder/20466/tmp/hooks/D02_print_environment finished -> Attempting to satisfy build-dependencies -> Creating pbuilder-satisfydepends-dummy package Package: pbuilder-satisfydepends-dummy @@ -177,7 +209,7 @@ Get: 61 http://deb.debian.org/debian unstable/main armhf pkgconf-bin armhf 1.8.1-1+b2 [28.9 kB] Get: 62 http://deb.debian.org/debian unstable/main armhf pkgconf armhf 1.8.1-1+b2 [26.2 kB] Get: 63 http://deb.debian.org/debian unstable/main armhf pkg-config armhf 1.8.1-1+b2 [14.0 kB] -Fetched 48.5 MB in 1s (61.6 MB/s) +Fetched 48.5 MB in 8s (6097 kB/s) debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libproc2-0: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 ... 19445 files and directories currently installed.) @@ -451,7 +483,11 @@ fakeroot is already the newest version (1.33-1). 0 upgraded, 0 newly installed, 0 to remove and 0 not upgraded. I: Building the package -I: Running cd /build/reproducible-path/libgridxc-2.0.1/ && 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 > ../libgridxc_2.0.1-1_source.changes +I: user script /srv/workspace/pbuilder/20466/tmp/hooks/A99_set_merged_usr starting +Not re-configuring usrmerge for unstable +I: user script /srv/workspace/pbuilder/20466/tmp/hooks/A99_set_merged_usr finished +hostname: Name or service not known +I: Running cd /build/reproducible-path/libgridxc-2.0.1/ && 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 > ../libgridxc_2.0.1-1_source.changes dpkg-buildpackage: info: source package libgridxc dpkg-buildpackage: info: source version 2.0.1-1 dpkg-buildpackage: info: source distribution unstable @@ -508,8 +544,8 @@ -- Searching for libXC library - found -- Configuring docs -- Configuring libgridxc tests... --- Configuring done (2.3s) --- Generating done (0.2s) +-- Configuring done (1.3s) +-- Generating done (0.1s) CMake Warning: Manually-specified variables were not used by the project: @@ -521,7 +557,7 @@ -- Build files have been written to: /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf make[1]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1' dh_auto_build -O--buildsystem=cmake - cd obj-arm-linux-gnueabihf && make -j3 "INSTALL=install --strip-program=true" VERBOSE=1 + cd obj-arm-linux-gnueabihf && make -j4 "INSTALL=install --strip-program=true" VERBOSE=1 make[1]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' /usr/bin/cmake -S/build/reproducible-path/libgridxc-2.0.1 -B/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/CMakeFiles /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf//CMakeFiles/progress.marks @@ -536,94 +572,94 @@ make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make -f CMakeFiles/libgridxc-lib.dir/build.make CMakeFiles/libgridxc-lib.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -[ 1%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/alloc.F90.o -/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/alloc.F90 -o CMakeFiles/libgridxc-lib.dir/src/alloc.F90.o [ 3%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/precision.F90.o -/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/precision.F90 -o CMakeFiles/libgridxc-lib.dir/src/precision.F90.o +[ 5%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/alloc.F90.o [ 5%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/sys.F90.o +/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/alloc.F90 -o CMakeFiles/libgridxc-lib.dir/src/alloc.F90.o +/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/precision.F90 -o CMakeFiles/libgridxc-lib.dir/src/precision.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/sys.F90 -o CMakeFiles/libgridxc-lib.dir/src/sys.F90.o [ 7%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/gridxc_config.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/gridxc_config.F90 -o CMakeFiles/libgridxc-lib.dir/src/gridxc_config.F90.o -/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_precision.mod CMakeFiles/libgridxc-lib.dir/gridxc_precision.mod.stamp GNU [ 9%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/m_walltime.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/m_walltime.F90 -o CMakeFiles/libgridxc-lib.dir/src/m_walltime.F90.o -/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_sys.mod CMakeFiles/libgridxc-lib.dir/gridxc_sys.mod.stamp GNU +/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_precision.mod CMakeFiles/libgridxc-lib.dir/gridxc_precision.mod.stamp GNU /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_config.mod CMakeFiles/libgridxc-lib.dir/gridxc_config.mod.stamp GNU -[ 11%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/ldaxc.F90.o -/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/ldaxc.F90 -o CMakeFiles/libgridxc-lib.dir/src/ldaxc.F90.o -[ 13%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/xc_xwpbe.F90.o +[ 11%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/xc_xwpbe.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/xc_xwpbe.F90 -o CMakeFiles/libgridxc-lib.dir/src/xc_xwpbe.F90.o -[ 15%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/interpolation.F90.o -/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/interpolation.F90 -o CMakeFiles/libgridxc-lib.dir/src/interpolation.F90.o -[ 17%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/bessph.F90.o -/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/bessph.F90 -o CMakeFiles/libgridxc-lib.dir/src/bessph.F90.o -[ 19%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/gridxc_fft_gpfa.F90.o -/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/gridxc_fft_gpfa.F90 -o CMakeFiles/libgridxc-lib.dir/src/gridxc_fft_gpfa.F90.o -[ 21%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/cellsubs.F90.o -/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/cellsubs.F90 -o CMakeFiles/libgridxc-lib.dir/src/cellsubs.F90.o -[ 23%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/sorting.F90.o +[ 13%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/sorting.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/sorting.F90 -o CMakeFiles/libgridxc-lib.dir/src/sorting.F90.o -[ 25%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/m_io.F90.o -/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/m_io.F90 -o CMakeFiles/libgridxc-lib.dir/src/m_io.F90.o +[ 15%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/cellsubs.F90.o +/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/cellsubs.F90 -o CMakeFiles/libgridxc-lib.dir/src/cellsubs.F90.o /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/gridxc_config.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_walltime.mod CMakeFiles/libgridxc-lib.dir/gridxc_walltime.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/precision.F90.o.provides.build +/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_sys.mod CMakeFiles/libgridxc-lib.dir/gridxc_sys.mod.stamp GNU +/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_cellsubs.mod CMakeFiles/libgridxc-lib.dir/gridxc_cellsubs.mod.stamp GNU +[ 17%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/m_io.F90.o +/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/m_io.F90 -o CMakeFiles/libgridxc-lib.dir/src/m_io.F90.o +/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/m_walltime.F90.o.provides.build /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/sys.F90.o.provides.build -[ 27%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/am05.F90.o +[ 19%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/am05.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/am05.F90 -o CMakeFiles/libgridxc-lib.dir/src/am05.F90.o -[ 29%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/array.F90.o +[ 21%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/array.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/array.F90 -o CMakeFiles/libgridxc-lib.dir/src/array.F90.o +[ 23%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/ldaxc.F90.o +/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/ldaxc.F90 -o CMakeFiles/libgridxc-lib.dir/src/ldaxc.F90.o +[ 25%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/interpolation.F90.o +/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/interpolation.F90 -o CMakeFiles/libgridxc-lib.dir/src/interpolation.F90.o +[ 27%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/bessph.F90.o +/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/bessph.F90 -o CMakeFiles/libgridxc-lib.dir/src/bessph.F90.o +[ 29%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/gridxc_fft_gpfa.F90.o +/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/gridxc_fft_gpfa.F90 -o CMakeFiles/libgridxc-lib.dir/src/gridxc_fft_gpfa.F90.o +/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/cellsubs.F90.o.provides.build +/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_sorting.mod CMakeFiles/libgridxc-lib.dir/gridxc_sorting.mod.stamp GNU +/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_io.mod CMakeFiles/libgridxc-lib.dir/gridxc_io.mod.stamp GNU +/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/sorting.F90.o.provides.build +/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_am05.mod CMakeFiles/libgridxc-lib.dir/gridxc_am05.mod.stamp GNU +/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_array.mod CMakeFiles/libgridxc-lib.dir/gridxc_array.mod.stamp GNU /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_lda.mod CMakeFiles/libgridxc-lib.dir/gridxc_lda.mod.stamp GNU -/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_xwpbe.mod CMakeFiles/libgridxc-lib.dir/gridxc_xwpbe.mod.stamp GNU /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_interpolation.mod CMakeFiles/libgridxc-lib.dir/gridxc_interpolation.mod.stamp GNU /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_bessph.mod CMakeFiles/libgridxc-lib.dir/gridxc_bessph.mod.stamp GNU -/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_cellsubs.mod CMakeFiles/libgridxc-lib.dir/gridxc_cellsubs.mod.stamp GNU -/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_sorting.mod CMakeFiles/libgridxc-lib.dir/gridxc_sorting.mod.stamp GNU -/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_io.mod CMakeFiles/libgridxc-lib.dir/gridxc_io.mod.stamp GNU +[ 31%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/minvec.F90.o +/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/minvec.F90 -o CMakeFiles/libgridxc-lib.dir/src/minvec.F90.o /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/interpolation.F90.o.provides.build /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/ldaxc.F90.o.provides.build /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/m_io.F90.o.provides.build -/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/m_walltime.F90.o.provides.build -/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/sorting.F90.o.provides.build -/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/xc_xwpbe.F90.o.provides.build -/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_alloc.mod CMakeFiles/libgridxc-lib.dir/gridxc_alloc.mod.stamp GNU -/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_am05.mod CMakeFiles/libgridxc-lib.dir/gridxc_am05.mod.stamp GNU -[ 31%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/xc_hybrids.F90.o -/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/xc_hybrids.F90 -o CMakeFiles/libgridxc-lib.dir/src/xc_hybrids.F90.o +/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/am05.F90.o.provides.build +/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/array.F90.o.provides.build [ 33%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/mesh1d.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/mesh1d.F90 -o CMakeFiles/libgridxc-lib.dir/src/mesh1d.F90.o /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/bessph.F90.o.provides.build -/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/cellsubs.F90.o.provides.build -[ 35%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/minvec.F90.o -/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/minvec.F90 -o CMakeFiles/libgridxc-lib.dir/src/minvec.F90.o -/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/alloc.F90.o.provides.build -/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/am05.F90.o.provides.build -/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_array.mod CMakeFiles/libgridxc-lib.dir/gridxc_array.mod.stamp GNU -/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_hybrids.mod CMakeFiles/libgridxc-lib.dir/gridxc_hybrids.mod.stamp GNU /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_minvec.mod CMakeFiles/libgridxc-lib.dir/gridxc_minvec.mod.stamp GNU -[ 37%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/mesh3d.F90.o +/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_xwpbe.mod CMakeFiles/libgridxc-lib.dir/gridxc_xwpbe.mod.stamp GNU +[ 35%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/chkgmx.F90.o +/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/chkgmx.F90 -o CMakeFiles/libgridxc-lib.dir/src/chkgmx.F90.o +/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/minvec.F90.o.provides.build +/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/xc_xwpbe.F90.o.provides.build +/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_mesh1d.mod CMakeFiles/libgridxc-lib.dir/gridxc_mesh1d.mod.stamp GNU +[ 37%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/xc_hybrids.F90.o +/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/xc_hybrids.F90 -o CMakeFiles/libgridxc-lib.dir/src/xc_hybrids.F90.o +/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_chkgmx.mod CMakeFiles/libgridxc-lib.dir/gridxc_chkgmx.mod.stamp GNU +/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/mesh1d.F90.o.provides.build +/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/chkgmx.F90.o.provides.build +/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_alloc.mod CMakeFiles/libgridxc-lib.dir/gridxc_alloc.mod.stamp GNU +/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/alloc.F90.o.provides.build +[ 39%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/mesh3d.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/mesh3d.F90 -o CMakeFiles/libgridxc-lib.dir/src/mesh3d.F90.o -[ 39%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/moreParallelSubs.F90.o +[ 41%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/moreParallelSubs.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/moreParallelSubs.F90 -o CMakeFiles/libgridxc-lib.dir/src/moreParallelSubs.F90.o -/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/minvec.F90.o.provides.build -/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/xc_hybrids.F90.o.provides.build -/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/array.F90.o.provides.build -[ 41%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/ggaxc.F90.o +/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_hybrids.mod CMakeFiles/libgridxc-lib.dir/gridxc_hybrids.mod.stamp GNU +[ 43%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/ggaxc.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/ggaxc.F90 -o CMakeFiles/libgridxc-lib.dir/src/ggaxc.F90.o -/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_mesh1d.mod CMakeFiles/libgridxc-lib.dir/gridxc_mesh1d.mod.stamp GNU -[ 43%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/chkgmx.F90.o -/usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/chkgmx.F90 -o CMakeFiles/libgridxc-lib.dir/src/chkgmx.F90.o +/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/xc_hybrids.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_moreparallelsubs.mod CMakeFiles/libgridxc-lib.dir/gridxc_moreparallelsubs.mod.stamp GNU -/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/mesh1d.F90.o.provides.build -/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/moreParallelSubs.F90.o.provides.build -/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_gga.mod CMakeFiles/libgridxc-lib.dir/gridxc_gga.mod.stamp GNU -/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_chkgmx.mod CMakeFiles/libgridxc-lib.dir/gridxc_chkgmx.mod.stamp GNU [ 45%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/debugxc.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/debugxc.F90 -o CMakeFiles/libgridxc-lib.dir/src/debugxc.F90.o -/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/ggaxc.F90.o.provides.build -/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/chkgmx.F90.o.provides.build +/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/moreParallelSubs.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_debugxc.mod CMakeFiles/libgridxc-lib.dir/gridxc_debugxc.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/debugxc.F90.o.provides.build +/usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_gga.mod CMakeFiles/libgridxc-lib.dir/gridxc_gga.mod.stamp GNU +/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/ggaxc.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_mesh3d.mod CMakeFiles/libgridxc-lib.dir/gridxc_mesh3d.mod.stamp GNU /usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/mesh3d.F90.o.provides.build /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc_fft_gpfa.mod CMakeFiles/libgridxc-lib.dir/gridxc_fft_gpfa.mod.stamp GNU @@ -665,9 +701,9 @@ [ 62%] Building Fortran object CMakeFiles/libgridxc-lib.dir/src/gridxc.F90.o /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -Jinclude -fPIC -c /build/reproducible-path/libgridxc-2.0.1/src/gridxc.F90 -o CMakeFiles/libgridxc-lib.dir/src/gridxc.F90.o /usr/bin/cmake -E cmake_copy_f90_mod include/gridxc.mod CMakeFiles/libgridxc-lib.dir/gridxc.mod.stamp GNU +/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/gridxc.F90.o.provides.build [ 64%] Linking Fortran static library libgridxc.a /usr/bin/cmake -P CMakeFiles/libgridxc-lib.dir/cmake_clean_target.cmake -/usr/bin/cmake -E touch CMakeFiles/libgridxc-lib.dir/src/gridxc.F90.o.provides.build /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-lib.dir/link.txt --verbose=1 /usr/bin/ar qc libgridxc.a "CMakeFiles/libgridxc-lib.dir/src/alloc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/am05.F90.o" "CMakeFiles/libgridxc-lib.dir/src/array.F90.o" "CMakeFiles/libgridxc-lib.dir/src/atomxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/bessph.F90.o" "CMakeFiles/libgridxc-lib.dir/src/cellsubs.F90.o" "CMakeFiles/libgridxc-lib.dir/src/cellxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/chkgmx.F90.o" "CMakeFiles/libgridxc-lib.dir/src/debugxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/fft3d.F90.o" "CMakeFiles/libgridxc-lib.dir/src/fftr.F90.o" "CMakeFiles/libgridxc-lib.dir/src/ggaxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/gridxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/gridxc_config.F90.o" "CMakeFiles/libgridxc-lib.dir/src/gridxc_fft_gpfa.F90.o" "CMakeFiles/libgridxc-lib.dir/src/interpolation.F90.o" "CMakeFiles/libgridxc-lib.dir/src/ldaxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/m_io.F90.o" "CMakeFiles/libgridxc-lib.dir/src/m_walltime.F90.o" "CMakeFiles/libgridxc-lib.dir/src/mesh1d.F90.o" "CMakeFiles/libgridxc-lib.dir/src/mesh3d.F90.o" "CMakeFiles/libgridxc-lib.dir/src/minvec.F90.o" "CMakeFiles/libgridxc-lib.dir/src/moreParallelSubs.F90.o" "CMakeFiles/libgridxc-lib.dir/src/precision.F90.o" "CMakeFiles/libgridxc-lib.dir/src/radfft.F90.o" "CMakeFiles/libgridxc-lib.dir/src/sorting.F90.o" "CMakeFiles/libgridxc-lib.dir/src/sys.F90.o" "CMakeFiles/libgridxc-lib.dir/src/vdwxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/vv_vdwxc.F90.o" "CMakeFiles/libgridxc-lib.dir/src/xc_hybrids.F90.o" "CMakeFiles/libgridxc-lib.dir/src/xc_xwpbe.F90.o" "CMakeFiles/libgridxc-lib.dir/src/xcmod.F90.o" /usr/bin/ranlib libgridxc.a @@ -677,120 +713,121 @@ make -f Testers/CMakeFiles/libgridxc-test2.dir/build.make Testers/CMakeFiles/libgridxc-test2.dir/depend make -f Testers/CMakeFiles/libgridxc-test3.dir/build.make Testers/CMakeFiles/libgridxc-test3.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test1.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test2.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test1.dir/DependInfo.cmake "--color=" cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test3.dir/DependInfo.cmake "--color=" +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test2.dir/DependInfo.cmake "--color=" +make -f Testers/CMakeFiles/libgridxc-test4.dir/build.make Testers/CMakeFiles/libgridxc-test4.dir/depend +make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test4.dir/DependInfo.cmake "--color=" +Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test1.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test1.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test2.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test2.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test2.dir/depend.internal". +Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test1.dir/depend.internal". Scanning dependencies of target libgridxc-test2 +Scanning dependencies of target libgridxc-test1 make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -make -f Testers/CMakeFiles/libgridxc-test2.dir/build.make Testers/CMakeFiles/libgridxc-test2.dir/build +make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +make -f Testers/CMakeFiles/libgridxc-test1.dir/build.make Testers/CMakeFiles/libgridxc-test1.dir/build Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test3.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test3.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test3.dir/depend.internal". -make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +make -f Testers/CMakeFiles/libgridxc-test2.dir/build.make Testers/CMakeFiles/libgridxc-test2.dir/build Scanning dependencies of target libgridxc-test3 -Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test1.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test1.dir/depend.internal". -Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test1.dir/depend.internal". +make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test3.dir/build.make Testers/CMakeFiles/libgridxc-test3.dir/build -Scanning dependencies of target libgridxc-test1 -make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -make -f Testers/CMakeFiles/libgridxc-test1.dir/build.make Testers/CMakeFiles/libgridxc-test1.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -[ 66%] Building Fortran object Testers/CMakeFiles/libgridxc-test2.dir/test2.F90.o -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -c /build/reproducible-path/libgridxc-2.0.1/Testers/test2.F90 -o CMakeFiles/libgridxc-test2.dir/test2.F90.o -[ 68%] Building Fortran object Testers/CMakeFiles/libgridxc-test1.dir/test1.f90.o -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -c /build/reproducible-path/libgridxc-2.0.1/Testers/test1.f90 -o CMakeFiles/libgridxc-test1.dir/test1.f90.o -[ 70%] Building Fortran object Testers/CMakeFiles/libgridxc-test3.dir/test3.F90.o -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -c /build/reproducible-path/libgridxc-2.0.1/Testers/test3.F90 -o CMakeFiles/libgridxc-test3.dir/test3.F90.o -[ 72%] Linking Fortran executable libgridxc-test2 -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test2.dir/link.txt --verbose=1 -/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test2.dir/test2.F90.o" -o libgridxc-test2 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so -make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -[ 72%] Built target libgridxc-test2 -make -f Testers/CMakeFiles/libgridxc-test4.dir/build.make Testers/CMakeFiles/libgridxc-test4.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -[ 74%] Linking Fortran executable libgridxc-test1 -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test4.dir/DependInfo.cmake "--color=" -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test1.dir/link.txt --verbose=1 Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test4.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test4.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test4.dir/depend.internal". Scanning dependencies of target libgridxc-test4 make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test4.dir/build.make Testers/CMakeFiles/libgridxc-test4.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test1.dir/test1.f90.o" -o libgridxc-test1 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so -[ 76%] Building Fortran object Testers/CMakeFiles/libgridxc-test4.dir/test4.F90.o +[ 66%] Building Fortran object Testers/CMakeFiles/libgridxc-test1.dir/test1.f90.o +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -c /build/reproducible-path/libgridxc-2.0.1/Testers/test1.f90 -o CMakeFiles/libgridxc-test1.dir/test1.f90.o +[ 68%] Building Fortran object Testers/CMakeFiles/libgridxc-test3.dir/test3.F90.o +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -c /build/reproducible-path/libgridxc-2.0.1/Testers/test3.F90 -o CMakeFiles/libgridxc-test3.dir/test3.F90.o +[ 70%] Building Fortran object Testers/CMakeFiles/libgridxc-test2.dir/test2.F90.o +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -c /build/reproducible-path/libgridxc-2.0.1/Testers/test2.F90 -o CMakeFiles/libgridxc-test2.dir/test2.F90.o +[ 72%] Building Fortran object Testers/CMakeFiles/libgridxc-test4.dir/test4.F90.o cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -c /build/reproducible-path/libgridxc-2.0.1/Testers/test4.F90 -o CMakeFiles/libgridxc-test4.dir/test4.F90.o +[ 74%] Linking Fortran executable libgridxc-test2 +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test2.dir/link.txt --verbose=1 +/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test2.dir/test2.F90.o" -o libgridxc-test2 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -[ 76%] Built target libgridxc-test1 +[ 74%] Built target libgridxc-test2 make -f Testers/CMakeFiles/libgridxc-test6.dir/build.make Testers/CMakeFiles/libgridxc-test6.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test6.dir/DependInfo.cmake "--color=" -[ 78%] Linking Fortran executable libgridxc-test3 -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test3.dir/link.txt --verbose=1 Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test6.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test6.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test6.dir/depend.internal". -/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test3.dir/test3.F90.o" -o libgridxc-test3 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so Scanning dependencies of target libgridxc-test6 make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test6.dir/build.make Testers/CMakeFiles/libgridxc-test6.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -[ 80%] Building Fortran object Testers/CMakeFiles/libgridxc-test6.dir/test6.f90.o +[ 76%] Building Fortran object Testers/CMakeFiles/libgridxc-test6.dir/test6.f90.o cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -c /build/reproducible-path/libgridxc-2.0.1/Testers/test6.f90 -o CMakeFiles/libgridxc-test6.dir/test6.f90.o +[ 78%] Linking Fortran executable libgridxc-test4 +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test4.dir/link.txt --verbose=1 +/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test4.dir/test4.F90.o" -o libgridxc-test4 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so +[ 80%] Linking Fortran executable libgridxc-test1 +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test1.dir/link.txt --verbose=1 +/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test1.dir/test1.f90.o" -o libgridxc-test1 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -[ 80%] Built target libgridxc-test3 +[ 80%] Built target libgridxc-test4 make -f Testers/CMakeFiles/libgridxc-test_libxc.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc.dir/DependInfo.cmake "--color=" -[ 82%] Linking Fortran executable libgridxc-test4 -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test4.dir/link.txt --verbose=1 Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc.dir/depend.internal". +make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' Scanning dependencies of target libgridxc-test_libxc make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test_libxc.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc.dir/build -/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test4.dir/test4.F90.o" -o libgridxc-test4 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -[ 84%] Building Fortran object Testers/CMakeFiles/libgridxc-test_libxc.dir/test_libxc.F90.o -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -c /build/reproducible-path/libgridxc-2.0.1/Testers/test_libxc.F90 -o CMakeFiles/libgridxc-test_libxc.dir/test_libxc.F90.o -make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -[ 84%] Built target libgridxc-test4 +[ 80%] Built target libgridxc-test1 make -f Testers/CMakeFiles/libgridxc-test_libxc2.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc2.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc2.dir/DependInfo.cmake "--color=" -[ 86%] Linking Fortran executable libgridxc-test6 -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test6.dir/link.txt --verbose=1 Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc2.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc2.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc2.dir/depend.internal". -[ 88%] Linking Fortran executable libgridxc-test_libxc Scanning dependencies of target libgridxc-test_libxc2 make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test_libxc2.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc2.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test_libxc.dir/link.txt --verbose=1 -/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test6.dir/test6.f90.o" -o libgridxc-test6 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so -[ 90%] Building Fortran object Testers/CMakeFiles/libgridxc-test_libxc2.dir/test_libxc2.F90.o +[ 82%] Building Fortran object Testers/CMakeFiles/libgridxc-test_libxc.dir/test_libxc.F90.o +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -c /build/reproducible-path/libgridxc-2.0.1/Testers/test_libxc.F90 -o CMakeFiles/libgridxc-test_libxc.dir/test_libxc.F90.o +[ 84%] Building Fortran object Testers/CMakeFiles/libgridxc-test_libxc2.dir/test_libxc2.F90.o cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -c /build/reproducible-path/libgridxc-2.0.1/Testers/test_libxc2.F90 -o CMakeFiles/libgridxc-test_libxc2.dir/test_libxc2.F90.o -/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test_libxc.dir/test_libxc.F90.o" -o libgridxc-test_libxc ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so +[ 86%] Linking Fortran executable libgridxc-test6 +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test6.dir/link.txt --verbose=1 +/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test6.dir/test6.f90.o" -o libgridxc-test6 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -[ 90%] Built target libgridxc-test6 +[ 86%] Built target libgridxc-test6 make -f Testers/CMakeFiles/libgridxc-test_match.dir/build.make Testers/CMakeFiles/libgridxc-test_match.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_match.dir/DependInfo.cmake "--color=" +[ 88%] Linking Fortran executable libgridxc-test3 +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test3.dir/link.txt --verbose=1 Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_match.dir/DependInfo.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_match.dir/depend.internal". Dependee "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/CMakeDirectoryInformation.cmake" is newer than depender "/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_match.dir/depend.internal". Scanning dependencies of target libgridxc-test_match make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test_match.dir/build.make Testers/CMakeFiles/libgridxc-test_match.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -[ 92%] Building Fortran object Testers/CMakeFiles/libgridxc-test_match.dir/test_match.F90.o +/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test3.dir/test3.F90.o" -o libgridxc-test3 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so +[ 90%] Building Fortran object Testers/CMakeFiles/libgridxc-test_match.dir/test_match.F90.o cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -c /build/reproducible-path/libgridxc-2.0.1/Testers/test_match.F90 -o CMakeFiles/libgridxc-test_match.dir/test_match.F90.o -[ 92%] Built target libgridxc-test_libxc +[ 92%] Linking Fortran executable libgridxc-test_libxc2 +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test_libxc2.dir/link.txt --verbose=1 +[ 94%] Linking Fortran executable libgridxc-test_libxc +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test_libxc.dir/link.txt --verbose=1 +/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test_libxc2.dir/test_libxc2.F90.o" -o libgridxc-test_libxc2 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so +/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test_libxc.dir/test_libxc.F90.o" -o libgridxc-test_libxc ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so +make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +[ 94%] Built target libgridxc-test3 make -f Testers/CMakeFiles/libgridxc-test_hse06.dir/build.make Testers/CMakeFiles/libgridxc-test_hse06.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_hse06.dir/DependInfo.cmake "--color=" @@ -800,31 +837,30 @@ make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test_hse06.dir/build.make Testers/CMakeFiles/libgridxc-test_hse06.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -[ 94%] Linking Fortran executable libgridxc-test_libxc2 -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test_libxc2.dir/link.txt --verbose=1 [ 96%] Building Fortran object Testers/CMakeFiles/libgridxc-test_hse06.dir/test_hse06.F90.o cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/f95 -DHAVE_LIBXC -I/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/include -I/usr/include -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace -c /build/reproducible-path/libgridxc-2.0.1/Testers/test_hse06.F90 -o CMakeFiles/libgridxc-test_hse06.dir/test_hse06.F90.o -/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test_libxc2.dir/test_libxc2.F90.o" -o libgridxc-test_libxc2 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so [ 98%] Linking Fortran executable libgridxc-test_match cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test_match.dir/link.txt --verbose=1 +make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' /usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test_match.dir/test_match.F90.o" -o libgridxc-test_match ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so +[ 98%] Built target libgridxc-test_libxc make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' [ 98%] Built target libgridxc-test_libxc2 +make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' [100%] Linking Fortran executable libgridxc-test_hse06 cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers && /usr/bin/cmake -E cmake_link_script CMakeFiles/libgridxc-test_hse06.dir/link.txt --verbose=1 -make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test_hse06.dir/test_hse06.F90.o" -o libgridxc-test_hse06 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so [100%] Built target libgridxc-test_match +/usr/bin/f95 -Wl,-z,relro -g -O2 -ffile-prefix-map=/build/reproducible-path/libgridxc-2.0.1=. -fstack-protector-strong -fstack-clash-protection -fallow-argument-mismatch -g -Ofast -march=native -fbacktrace "CMakeFiles/libgridxc-test_hse06.dir/test_hse06.F90.o" -o libgridxc-test_hse06 ../libgridxc.a /usr/lib/arm-linux-gnueabihf/libxcf03.so /usr/lib/arm-linux-gnueabihf/libxc.so make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' [100%] Built target libgridxc-test_hse06 make[2]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/CMakeFiles 0 make[1]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' dh_auto_test -O--buildsystem=cmake - cd obj-arm-linux-gnueabihf && make -j3 test ARGS\+=--verbose ARGS\+=-j3 + cd obj-arm-linux-gnueabihf && make -j4 test ARGS\+=--verbose ARGS\+=-j4 make[1]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' 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/libgridxc-2.0.1/obj-arm-linux-gnueabihf/DartConfiguration.tcl UpdateCTestConfiguration from :/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/DartConfiguration.tcl Test project /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf @@ -852,6 +888,12 @@ 3: Test command: /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/libgridxc-test3 3: Working Directory: /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers 3: Test timeout computed to be: 10000000 +test 4 + Start 4: libgridxc_test4 + +4: Test command: /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/libgridxc-test4 +4: Working Directory: /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers +4: Test timeout computed to be: 10000000 1: 1: iSpin dens gradDens 1: 1 0.012454543 -0.061346294 -0.068923405 -0.106577679 @@ -876,7 +918,7 @@ 1: LDA PW92 0 3 Ex 0.015230537 0.015230537 0.000000000 0 1: LDA PW92 0 3 Ec -0.004947624 -0.004947624 0.000000000 0 1: LDA PW92 0 4 Ex -0.001071693 -0.001071693 0.000000000 0 -1: LDA PW92 0 4 Ec 0.000348138 0.000348139 0.000000001 0 +1: LDA PW92 0 4 Ec 0.000348138 0.000348139 0.000000000 0 1: 1: GGA PW91 0 1 Ex -0.568922409 -0.526661612 0.042260796 2 1: GGA PW91 0 1 Ec -0.001425545 -0.001425545 0.000000000 0 @@ -950,7 +992,7 @@ 1: GGA RPBE 1 1 Ec -0.000075105 -0.000075105 0.000000000 0 1: GGA RPBE 2 1 Ex 0.000216459 0.000216459 0.000000000 0 1: GGA RPBE 2 1 Ec -0.000017137 -0.000017137 0.000000000 0 -1: GGA RPBE 3 1 Ex 0.000413082 0.000413082 0.000000000 0 +1: GGA RPBE 3 1 Ex 0.000413082 0.000413083 0.000000000 0 1: GGA RPBE 3 1 Ec -0.000031245 -0.000031245 0.000000000 0 1: GGA RPBE 0 2 Ex -0.468026093 -0.463691864 0.004334228 2 1: GGA RPBE 0 2 Ec -0.001121107 -0.001121107 0.000000000 0 @@ -968,7 +1010,7 @@ 1: GGA RPBE 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA RPBE 3 3 Ex -0.000187127 -0.000187127 0.000000000 0 1: GGA RPBE 3 3 Ec -0.000000000 0.000000000 0.000000000 0 -1: GGA RPBE 0 4 Ex -0.001746221 0.007983582 0.009729803 2 +1: GGA RPBE 0 4 Ex -0.001746221 0.007983586 0.009729807 2 1: GGA RPBE 0 4 Ec 0.000003410 0.000003410 0.000000000 0 1: GGA RPBE 1 4 Ex -0.000000286 -0.000000286 0.000000000 0 1: GGA RPBE 1 4 Ec 0.000000000 0.000000000 0.000000000 0 @@ -1018,15 +1060,15 @@ 1: GGA LYP 2 1 Ec -0.002571267 -0.002571267 0.000000000 0 1: GGA LYP 3 1 Ex 0.022095283 0.022095283 0.000000000 0 1: GGA LYP 3 1 Ec -0.004013279 -0.004013279 0.000000000 0 -1: GGA LYP 0 2 Ex -0.324571439 -0.223724283 0.100847155 2 -1: GGA LYP 0 2 Ec -0.736538508 -0.401475815 0.335062692 2 +1: GGA LYP 0 2 Ex -0.324571439 -0.223724284 0.100847155 2 +1: GGA LYP 0 2 Ec -0.736538508 -0.401475815 0.335062693 2 1: GGA LYP 1 2 Ex 0.021096720 0.021096720 0.000000000 0 1: GGA LYP 1 2 Ec -0.072622260 -0.072622260 0.000000000 0 1: GGA LYP 2 2 Ex 0.000183379 0.000183379 0.000000000 0 1: GGA LYP 2 2 Ec -0.004167960 -0.004167960 0.000000000 0 1: GGA LYP 3 2 Ex -0.000055750 -0.000055750 0.000000000 0 1: GGA LYP 3 2 Ec -0.006554576 -0.006554576 0.000000000 0 -1: GGA LYP 0 3 Ex -0.016349233 -0.046198503 0.029849271 2 +1: GGA LYP 0 3 Ex -0.016349233 -0.046198504 0.029849271 2 1: GGA LYP 0 3 Ec -0.279322501 -0.586824084 0.307501583 2 1: GGA LYP 1 3 Ex 0.009831155 0.009831155 0.000000000 0 1: GGA LYP 1 3 Ec -0.014976876 -0.014976876 0.000000000 0 @@ -1067,7 +1109,7 @@ 1: GGA WC 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA WC 3 3 Ex -0.001814734 -0.001814734 0.000000000 0 1: GGA WC 3 3 Ec -0.000000000 0.000000000 0.000000000 0 -1: GGA WC 0 4 Ex 0.000211694 0.097402554 0.097190860 2 +1: GGA WC 0 4 Ex 0.000211694 0.097402556 0.097190862 2 1: GGA WC 0 4 Ec 0.000003410 0.000003410 0.000000000 0 1: GGA WC 1 4 Ex -0.000013724 -0.000013724 0.000000000 0 1: GGA WC 1 4 Ec 0.000000000 0.000000000 0.000000000 0 @@ -1100,7 +1142,7 @@ 1: GGA PBEJsJrLO 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBEJsJrLO 3 3 Ex -0.002144131 -0.002144131 0.000000000 0 1: GGA PBEJsJrLO 3 3 Ec -0.000000000 0.000000000 0.000000000 0 -1: GGA PBEJsJrLO 0 4 Ex 0.000669009 0.115564149 0.114895140 2 +1: GGA PBEJsJrLO 0 4 Ex 0.000669009 0.115564151 0.114895142 2 1: GGA PBEJsJrLO 0 4 Ec 0.000006789 0.000006789 0.000000000 0 1: GGA PBEJsJrLO 1 4 Ex -0.000016458 -0.000016458 0.000000000 0 1: GGA PBEJsJrLO 1 4 Ec 0.000000000 0.000000000 0.000000000 0 @@ -1199,7 +1241,7 @@ 1: GGA PBEGcGxHEG 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PBEGcGxHEG 3 3 Ex -0.001316739 -0.001316739 0.000000000 0 1: GGA PBEGcGxHEG 3 3 Ec -0.000000000 0.000000000 0.000000000 0 -1: GGA PBEGcGxHEG 0 4 Ex -0.000068942 0.070387375 0.070456316 2 +1: GGA PBEGcGxHEG 0 4 Ex -0.000068942 0.070387371 0.070456312 2 1: GGA PBEGcGxHEG 0 4 Ec 0.000003410 0.000003410 0.000000000 0 1: GGA PBEGcGxHEG 1 4 Ex -0.000009712 -0.000009712 0.000000000 0 1: GGA PBEGcGxHEG 1 4 Ec 0.000000000 0.000000000 0.000000000 0 @@ -1253,11 +1295,11 @@ 1: GGA AM05 0 2 Ec -0.044047816 -0.044256050 0.000208234 2 1: GGA AM05 1 2 Ex 0.014074201 0.014074201 0.000000000 0 1: GGA AM05 1 2 Ec -0.000001461 -0.000001461 0.000000000 0 -1: GGA AM05 2 2 Ex 0.000136929 0.000136929 0.000000000 0 +1: GGA AM05 2 2 Ex 0.000136929 0.000136928 0.000000000 0 1: GGA AM05 2 2 Ec -0.000002082 -0.000002082 0.000000000 0 1: GGA AM05 3 2 Ex -0.000009359 -0.000009359 0.000000000 0 1: GGA AM05 3 2 Ec -0.000003943 -0.000003943 0.000000000 0 -1: GGA AM05 0 3 Ex -0.009692921 -0.030624133 0.020931212 2 +1: GGA AM05 0 3 Ex -0.009692921 -0.030624134 0.020931213 2 1: GGA AM05 0 3 Ec -0.003871464 -0.003725038 0.000146426 2 1: GGA AM05 1 3 Ex 0.006560244 0.006560244 0.000000000 0 1: GGA AM05 1 3 Ec -0.000000910 -0.000000910 0.000000000 0 @@ -1265,7 +1307,7 @@ 1: GGA AM05 2 3 Ec 0.000005022 0.000005022 0.000000000 0 1: GGA AM05 3 3 Ex -0.008494955 -0.008494955 0.000000000 0 1: GGA AM05 3 3 Ec 0.000009598 0.000009598 0.000000000 0 -1: GGA AM05 0 4 Ex 0.000682040 0.558577318 0.557895278 2 +1: GGA AM05 0 4 Ex 0.000682040 0.558577314 0.557895274 2 1: GGA AM05 0 4 Ec 0.000272415 -0.000239399 0.000511814 2 1: GGA AM05 1 4 Ex -0.000461610 -0.000461610 0.000000000 0 1: GGA AM05 1 4 Ec 0.000000064 0.000000064 0.000000000 0 @@ -1298,7 +1340,7 @@ 1: GGA PW86 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA PW86 3 3 Ex -0.005332975 -0.005332975 0.000000000 0 1: GGA PW86 3 3 Ec -0.000000000 0.000000000 0.000000000 0 -1: GGA PW86 0 4 Ex 0.000783146 0.335821401 0.335038256 2 +1: GGA PW86 0 4 Ex 0.000783146 0.335821398 0.335038252 2 1: GGA PW86 0 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA PW86 1 4 Ex -0.000231119 -0.000231119 0.000000000 0 1: GGA PW86 1 4 Ec 0.000000000 0.000000000 0.000000000 0 @@ -1340,7 +1382,7 @@ 1: GGA B88 3 4 Ex 0.000889486 0.000889486 0.000000000 0 1: GGA B88 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: -1: GGA C09 0 1 Ex -0.399966563 -0.530093401 0.130126838 2 +1: GGA C09 0 1 Ex -0.399966563 -0.530093402 0.130126838 2 1: GGA C09 0 1 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA C09 1 1 Ex -0.000031320 -0.000031320 0.000000000 0 1: GGA C09 1 1 Ec 0.000000000 0.000000000 0.000000000 0 @@ -1356,7 +1398,7 @@ 1: GGA C09 2 2 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA C09 3 2 Ex 0.002438529 0.002438529 0.000000000 0 1: GGA C09 3 2 Ec 0.000000000 0.000000000 0.000000000 0 -1: GGA C09 0 3 Ex -0.055100299 -0.146066399 0.090966100 2 +1: GGA C09 0 3 Ex -0.055100299 -0.146066399 0.090966099 2 1: GGA C09 0 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA C09 1 3 Ex 0.000691064 0.000691064 0.000000000 0 1: GGA C09 1 3 Ec -0.000000000 0.000000000 0.000000000 0 @@ -1364,7 +1406,7 @@ 1: GGA C09 2 3 Ec -0.000000000 0.000000000 0.000000000 0 1: GGA C09 3 3 Ex -0.006102335 -0.006102335 0.000000000 0 1: GGA C09 3 3 Ec -0.000000000 0.000000000 0.000000000 0 -1: GGA C09 0 4 Ex 0.003877119 0.331338048 0.327460929 2 +1: GGA C09 0 4 Ex 0.003877119 0.331338055 0.327460936 2 1: GGA C09 0 4 Ec 0.000000000 0.000000000 0.000000000 0 1: GGA C09 1 4 Ex -0.000048627 -0.000048627 0.000000000 0 1: GGA C09 1 4 Ec 0.000000000 0.000000000 0.000000000 0 @@ -1406,6 +1448,10 @@ 1: GGA BH 3 4 Ex 0.000360470 0.000360470 0.000000000 0 1: GGA BH 3 4 Ec 0.000000000 0.000000000 0.000000000 0 1: +3: +3: funcs= VDW +3: auths= BH +3: nMesh, Ecut = 9 18 27 30.000000 1: 1: iSpin dens gradDens 1: 1 0.821564647 -2.446241869 -0.134113570 -6.147510250 @@ -1417,18 +1463,18 @@ 1: GGA PW91 0 3 Ex -0.326841415 -0.352503028 0.025661613 2 1: GGA PW91 0 4 Ex -0.099884348 -0.018068123 0.081816225 2 1: GGA PBE 0 1 Ex -1.361508244 -1.493472321 0.131964077 2 -1: GGA PBE 0 2 Ex -1.363958631 -1.231994540 0.131964091 2 -1: GGA PBE 0 3 Ex -0.113460842 -0.173773378 0.060312535 2 +1: GGA PBE 0 2 Ex -1.363958631 -1.231994540 0.131964092 2 +1: GGA PBE 0 3 Ex -0.113460842 -0.173773377 0.060312535 2 1: GGA PBE 0 4 Ex -0.034674193 0.158017573 0.192691766 2 1: GGA RPBE 0 1 Ex -1.393706020 -1.540098129 0.146392110 2 1: GGA RPBE 0 2 Ex -1.397332823 -1.250940699 0.146392124 2 1: GGA RPBE 0 3 Ex -0.167932707 -0.234718215 0.066785508 2 1: GGA RPBE 0 4 Ex -0.051321064 0.162041750 0.213362813 2 1: GGA revPBE 0 1 Ex -1.484818814 -1.633685028 0.148866214 2 -1: GGA revPBE 0 2 Ex -1.490205257 -1.341339028 0.148866229 2 -1: GGA revPBE 0 3 Ex -0.249409694 -0.317573645 0.068163952 2 -1: GGA revPBE 0 4 Ex -0.076220833 0.141565099 0.217785932 2 -1: GGA LYP 0 1 Ex -1.141326207 -1.370010614 0.228684407 2 +1: GGA revPBE 0 2 Ex -1.490205257 -1.341339027 0.148866229 2 +1: GGA revPBE 0 3 Ex -0.249409694 -0.317573645 0.068163951 2 +1: GGA revPBE 0 4 Ex -0.076220833 0.141565099 0.217785931 2 +1: GGA LYP 0 1 Ex -1.141326207 -1.370010615 0.228684407 2 1: GGA LYP 0 1 Ec -0.366503849 -0.341245178 0.025258671 2 1: GGA LYP 0 2 Ex -1.138946085 -0.910261678 0.228684407 2 1: GGA LYP 0 2 Ec -0.371011885 -0.396270556 0.025258671 2 @@ -1443,22 +1489,22 @@ 1: GGA PBEJsJrLO 0 1 Ex -1.354656942 -1.455545734 0.100888792 2 1: GGA PBEJsJrLO 0 2 Ex -1.356505875 -1.255617068 0.100888807 2 1: GGA PBEJsJrLO 0 3 Ex -0.085611556 -0.131790357 0.046178801 2 -1: GGA PBEJsJrLO 0 4 Ex -0.026163314 0.121378097 0.147541411 2 +1: GGA PBEJsJrLO 0 4 Ex -0.026163314 0.121378098 0.147541411 2 1: GGA PBEJsJrHEG 0 1 Ex -1.283361002 -1.374224145 0.090863143 2 1: GGA PBEJsJrHEG 0 2 Ex -1.283502332 -1.192639175 0.090863157 2 1: GGA PBEJsJrHEG 0 3 Ex -0.006544038 -0.048071407 0.041527369 2 -1: GGA PBEJsJrHEG 0 4 Ex -0.001999890 0.130675363 0.132675253 2 +1: GGA PBEJsJrHEG 0 4 Ex -0.001999890 0.130675363 0.132675254 2 1: GGA PBEGcGxLO 0 1 Ex -1.348046267 -1.434834642 0.086788375 2 1: GGA PBEGcGxLO 0 2 Ex -1.349520956 -1.262732567 0.086788389 2 -1: GGA PBEGcGxLO 0 3 Ex -0.068282879 -0.108058164 0.039775285 2 +1: GGA PBEGcGxLO 0 3 Ex -0.068282879 -0.108058163 0.039775285 2 1: GGA PBEGcGxLO 0 4 Ex -0.020867584 0.106218480 0.127086064 2 1: GGA PBEGcGxHEG 0 1 Ex -1.281302845 -1.359888770 0.078585925 2 -1: GGA PBEGcGxHEG 0 2 Ex -1.281227792 -1.202641853 0.078585939 2 +1: GGA PBEGcGxHEG 0 2 Ex -1.281227792 -1.202641854 0.078585939 2 1: GGA PBEGcGxHEG 0 3 Ex 0.003475180 -0.032466287 0.035941467 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.001062032 0.115892912 0.114830880 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.001062032 0.115892913 0.114830881 2 1: GGA PBESOL 0 1 Ex -1.348046267 -1.434834642 0.086788375 2 1: GGA PBESOL 0 2 Ex -1.349520956 -1.262732567 0.086788389 2 -1: GGA PBESOL 0 3 Ex -0.068282879 -0.108058164 0.039775285 2 +1: GGA PBESOL 0 3 Ex -0.068282879 -0.108058163 0.039775285 2 1: GGA PBESOL 0 4 Ex -0.020867584 0.106218480 0.127086064 2 1: GGA AM05 0 1 Ex -1.080333634 -1.180492772 0.100159137 2 1: GGA AM05 0 1 Ec -0.083387592 -0.079137588 0.004250004 2 @@ -1466,11 +1512,11 @@ 1: GGA AM05 0 2 Ec -0.083846136 -0.088096140 0.004250004 2 1: GGA AM05 0 3 Ex 0.217417013 0.169456157 0.047960857 2 1: GGA AM05 0 3 Ec -0.021232070 -0.019292899 0.001939172 2 -1: GGA AM05 0 4 Ex 0.066443712 0.219842087 0.153398375 2 +1: GGA AM05 0 4 Ex 0.066443712 0.219842086 0.153398374 2 1: GGA AM05 0 4 Ec -0.006488625 -0.012683808 0.006195183 2 1: GGA PW86 0 1 Ex -1.250367059 -1.451707665 0.201340607 2 1: GGA PW86 0 2 Ex -1.251322316 -1.049981694 0.201340622 2 -1: GGA PW86 0 3 Ex -0.044231495 -0.137310049 0.093078553 2 +1: GGA PW86 0 3 Ex -0.044231495 -0.137310049 0.093078554 2 1: GGA PW86 0 4 Ex -0.013517363 0.283939939 0.297457303 2 1: GGA B88 0 1 Ex -1.140361185 -1.368938997 0.228577812 2 1: GGA B88 0 2 Ex -1.137987617 -0.909409788 0.228577828 2 @@ -1479,9 +1525,9 @@ 1: GGA C09 0 1 Ex -1.539210571 -1.612411008 0.073200438 2 1: GGA C09 0 2 Ex -1.544522522 -1.471322070 0.073200452 2 1: GGA C09 0 3 Ex -0.245960485 -0.279520253 0.033559767 2 -1: GGA C09 0 4 Ex -0.075166737 0.032061042 0.107227780 2 -1: GGA BH 0 1 Ex -1.303410040 -1.410921963 0.107511924 2 -1: GGA BH 0 2 Ex -1.303904971 -1.196393032 0.107511938 2 +1: GGA C09 0 4 Ex -0.075166737 0.032061043 0.107227781 2 +1: GGA BH 0 1 Ex -1.303410040 -1.410921964 0.107511924 2 +1: GGA BH 0 2 Ex -1.303904971 -1.196393033 0.107511938 2 1: GGA BH 0 3 Ex -0.022916893 -0.073137338 0.050220445 2 1: GGA BH 0 4 Ex -0.007003516 0.153528930 0.160532445 2 1: @@ -1492,7 +1538,7 @@ 1: 4 -0.030464043 0.083170119 0.271878970 -0.323087025 1: GGA PW91 0 1 Ex -0.055817912 -0.076184938 0.020367026 2 1: GGA PW91 0 2 Ex -0.652148933 -0.631781906 0.020367027 2 -1: GGA PW91 0 3 Ex 0.158723093 0.198020453 0.039297360 2 +1: GGA PW91 0 3 Ex 0.158723093 0.198020452 0.039297359 2 1: GGA PW91 0 4 Ex 0.102029536 0.100415777 0.001613759 2 1: GGA PBE 0 1 Ex -0.364934263 -0.385002823 0.020068559 2 1: GGA PBE 0 2 Ex -0.675428422 -0.655359864 0.020068558 2 @@ -1515,22 +1561,22 @@ 1: GGA LYP 0 4 Ex -0.032136092 -0.018458918 0.013677175 2 1: GGA LYP 0 4 Ec -0.084157979 -0.100319987 0.016162008 2 1: GGA WC 0 1 Ex -0.365698659 -0.382247782 0.016549123 2 -1: GGA WC 0 2 Ex -0.684918505 -0.668369383 0.016549122 2 -1: GGA WC 0 3 Ex 0.084965497 0.116895307 0.031929810 2 +1: GGA WC 0 2 Ex -0.684918505 -0.668369382 0.016549123 2 +1: GGA WC 0 3 Ex 0.084965497 0.116895306 0.031929810 2 1: GGA WC 0 4 Ex 0.054617069 0.053307465 0.001309604 2 1: GGA PBEJsJrLO 0 1 Ex -0.365675234 -0.380179994 0.014504760 2 -1: GGA PBEJsJrLO 0 2 Ex -0.684478302 -0.669973542 0.014504760 2 +1: GGA PBEJsJrLO 0 2 Ex -0.684478302 -0.669973542 0.014504759 2 1: GGA PBEJsJrLO 0 3 Ex 0.084854564 0.112839994 0.027985430 2 -1: GGA PBEJsJrLO 0 4 Ex 0.054545760 0.053397930 0.001147830 2 +1: GGA PBEJsJrLO 0 4 Ex 0.054545760 0.053397931 0.001147830 2 1: GGA PBEJsJrHEG 0 1 Ex -0.322503832 -0.336330459 0.013826627 2 -1: GGA PBEJsJrHEG 0 2 Ex -0.682734482 -0.668907855 0.013826627 2 +1: GGA PBEJsJrHEG 0 2 Ex -0.682734482 -0.668907856 0.013826627 2 1: GGA PBEJsJrHEG 0 3 Ex 0.095881182 0.122558259 0.026677077 2 1: GGA PBEJsJrHEG 0 4 Ex 0.061633832 0.060539613 0.001094219 2 1: GGA PBEGcGxLO 0 1 Ex -0.366009809 -0.378077413 0.012067605 2 1: GGA PBEGcGxLO 0 2 Ex -0.688627762 -0.676560158 0.012067604 2 1: GGA PBEGcGxLO 0 3 Ex 0.085869957 0.109153121 0.023283163 2 1: GGA PBEGcGxLO 0 4 Ex 0.055198470 0.054243550 0.000954920 2 -1: GGA PBEGcGxHEG 0 1 Ex -0.322796908 -0.334396856 0.011599949 2 +1: GGA PBEGcGxHEG 0 1 Ex -0.322796908 -0.334396856 0.011599948 2 1: GGA PBEGcGxHEG 0 2 Ex -0.686301867 -0.674701919 0.011599948 2 1: GGA PBEGcGxHEG 0 3 Ex 0.096752692 0.119133606 0.022380914 2 1: GGA PBEGcGxHEG 0 4 Ex 0.062194052 0.061276072 0.000917980 2 @@ -1538,7 +1584,7 @@ 1: GGA PBESOL 0 2 Ex -0.688627762 -0.676560158 0.012067604 2 1: GGA PBESOL 0 3 Ex 0.085869957 0.109153121 0.023283163 2 1: GGA PBESOL 0 4 Ex 0.055198470 0.054243550 0.000954920 2 -1: GGA AM05 0 1 Ex -0.788008280 -0.775341448 0.012666832 2 +1: GGA AM05 0 1 Ex -0.788008280 -0.775341447 0.012666833 2 1: GGA AM05 0 1 Ec -0.165594914 -0.164560848 0.001034065 2 1: GGA AM05 0 2 Ex -0.737679606 -0.750346439 0.012666832 2 1: GGA AM05 0 2 Ec -0.047782504 -0.048816569 0.001034065 2 @@ -1552,7 +1598,7 @@ 1: GGA PW86 0 4 Ex -0.020381237 -0.021043778 0.000662541 2 1: GGA B88 0 1 Ex -0.911393049 -0.905151401 0.006241648 2 1: GGA B88 0 2 Ex -0.723428880 -0.729670564 0.006241685 2 -1: GGA B88 0 3 Ex -0.050029687 -0.070546800 0.020517113 2 +1: GGA B88 0 3 Ex -0.050029687 -0.070546801 0.020517114 2 1: GGA B88 0 4 Ex -0.032159818 -0.018482527 0.013677290 2 1: GGA C09 0 1 Ex -0.442296889 -0.451895527 0.009598638 2 1: GGA C09 0 2 Ex -0.698866884 -0.689268246 0.009598638 2 @@ -1570,13 +1616,13 @@ 1: 4 -0.053249830 0.401096796 0.477135350 -1.354955282 1: GGA PW91 0 1 Ex -0.697750259 -0.703115434 0.005365176 2 1: GGA PW91 0 2 Ex -0.891063650 -0.885698488 0.005365163 2 -1: GGA PW91 0 3 Ex 0.105208285 0.097126474 0.008081811 2 +1: GGA PW91 0 3 Ex 0.105208285 0.097126473 0.008081812 2 1: GGA PW91 0 4 Ex 0.030456581 0.075401028 0.044944447 2 1: GGA PBE 0 1 Ex -0.885876417 -0.886747583 0.000871166 2 1: GGA PBE 0 2 Ex -0.919455914 -0.918584757 0.000871157 2 1: GGA PBE 0 3 Ex 0.018275202 0.003981360 0.014293842 2 1: GGA PBE 0 4 Ex 0.005290460 0.057431421 0.052140961 2 -1: GGA RPBE 0 1 Ex -0.895689449 -0.897009334 0.001319884 2 +1: GGA RPBE 0 1 Ex -0.895689449 -0.897009334 0.001319885 2 1: GGA RPBE 0 2 Ex -0.874695321 -0.873375446 0.001319875 2 1: GGA RPBE 0 3 Ex -0.011425780 -0.029431690 0.018005910 2 1: GGA RPBE 0 4 Ex -0.003307631 0.063080234 0.066387865 2 @@ -1584,21 +1630,21 @@ 1: GGA revPBE 0 2 Ex -0.914459904 -0.913592406 0.000867498 2 1: GGA revPBE 0 3 Ex -0.065405840 -0.082893089 0.017487250 2 1: GGA revPBE 0 4 Ex -0.018934234 0.044226324 0.063160557 2 -1: GGA LYP 0 1 Ex -0.719107231 -0.705201249 0.013905982 2 +1: GGA LYP 0 1 Ex -0.719107231 -0.705201248 0.013905983 2 1: GGA LYP 0 1 Ec -0.004955888 -0.014068979 0.009113091 2 1: GGA LYP 0 2 Ex -0.885593833 -0.899499816 0.013905983 2 1: GGA LYP 0 2 Ec 0.023287886 0.032400977 0.009113091 2 1: GGA LYP 0 3 Ex 0.090608155 0.057336877 0.033271278 2 1: GGA LYP 0 3 Ec -0.015371305 -0.018842042 0.003470737 2 -1: GGA LYP 0 4 Ex 0.026230012 0.097029416 0.070799404 2 +1: GGA LYP 0 4 Ex 0.026230012 0.097029417 0.070799405 2 1: GGA LYP 0 4 Ec -0.004449815 0.036460607 0.040910422 2 1: GGA WC 0 1 Ex -0.887883129 -0.888423269 0.000540141 2 1: GGA WC 0 2 Ex -0.955674913 -0.955134781 0.000540132 2 1: GGA WC 0 3 Ex 0.036894792 0.026589145 0.010305647 2 1: GGA WC 0 4 Ex 0.010680615 0.047994335 0.037313720 2 -1: GGA PBEJsJrLO 0 1 Ex -0.878419155 -0.879027838 0.000608684 2 +1: GGA PBEJsJrLO 0 1 Ex -0.878419155 -0.879027838 0.000608683 2 1: GGA PBEJsJrLO 0 2 Ex -0.922717212 -0.922108538 0.000608675 2 -1: GGA PBEJsJrLO 0 3 Ex 0.024108638 0.012372189 0.011736449 2 +1: GGA PBEJsJrLO 0 3 Ex 0.024108638 0.012372189 0.011736450 2 1: GGA PBEJsJrLO 0 4 Ex 0.006979172 0.049452939 0.042473767 2 1: GGA PBEJsJrHEG 0 1 Ex -0.793043801 -0.793643790 0.000599989 2 1: GGA PBEJsJrHEG 0 2 Ex -0.926453171 -0.925853192 0.000599979 2 @@ -1607,39 +1653,39 @@ 1: GGA PBEGcGxLO 0 1 Ex -0.873651502 -0.874107747 0.000456245 2 1: GGA PBEGcGxLO 0 2 Ex -0.927559214 -0.927102978 0.000456236 2 1: GGA PBEGcGxLO 0 3 Ex 0.029338567 0.018960649 0.010377918 2 -1: GGA PBEGcGxLO 0 4 Ex 0.008493176 0.045790295 0.037297119 2 +1: GGA PBEGcGxLO 0 4 Ex 0.008493176 0.045790296 0.037297120 2 1: GGA PBEGcGxHEG 0 1 Ex -0.790315219 -0.790818968 0.000503749 2 1: GGA PBEGcGxHEG 0 2 Ex -0.926827016 -0.926323276 0.000503740 2 -1: GGA PBEGcGxHEG 0 3 Ex 0.074294760 0.065420918 0.008873842 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.021507473 0.053759716 0.032252244 2 +1: GGA PBEGcGxHEG 0 3 Ex 0.074294760 0.065420917 0.008873842 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.021507473 0.053759715 0.032252242 2 1: GGA PBESOL 0 1 Ex -0.873651502 -0.874107747 0.000456245 2 1: GGA PBESOL 0 2 Ex -0.927559214 -0.927102978 0.000456236 2 1: GGA PBESOL 0 3 Ex 0.029338567 0.018960649 0.010377918 2 -1: GGA PBESOL 0 4 Ex 0.008493176 0.045790295 0.037297119 2 -1: GGA AM05 0 1 Ex -0.622785714 -0.613287409 0.009498304 2 +1: GGA PBESOL 0 4 Ex 0.008493176 0.045790296 0.037297120 2 +1: GGA AM05 0 1 Ex -0.622785714 -0.613287409 0.009498305 2 1: GGA AM05 0 1 Ec -0.112813009 -0.112798846 0.000014163 2 1: GGA AM05 0 2 Ex -0.878646201 -0.888144506 0.009498305 2 1: GGA AM05 0 2 Ec -0.057981744 -0.057995908 0.000014163 2 1: GGA AM05 0 3 Ex 0.139248723 0.120540120 0.018708603 2 1: GGA AM05 0 3 Ec -0.029841199 -0.029640166 0.000201033 2 -1: GGA AM05 0 4 Ex 0.040310894 0.074793599 0.034482705 2 +1: GGA AM05 0 4 Ex 0.040310894 0.074793598 0.034482704 2 1: GGA AM05 0 4 Ec -0.008638682 -0.009378073 0.000739391 2 1: GGA PW86 0 1 Ex -0.848099665 -0.844323196 0.003776469 2 1: GGA PW86 0 2 Ex -0.936544663 -0.940321141 0.003776477 2 1: GGA PW86 0 3 Ex 0.048135033 0.027762019 0.020373014 2 -1: GGA PW86 0 4 Ex 0.013934535 0.072325516 0.058390982 2 -1: GGA B88 0 1 Ex -0.718885374 -0.704980315 0.013905060 2 +1: GGA PW86 0 4 Ex 0.013934535 0.072325516 0.058390981 2 +1: GGA B88 0 1 Ex -0.718885374 -0.704980315 0.013905059 2 1: GGA B88 0 2 Ex -0.885087241 -0.898992305 0.013905064 2 1: GGA B88 0 3 Ex 0.090453192 0.057188795 0.033264397 2 1: GGA B88 0 4 Ex 0.026185152 0.096963747 0.070778595 2 1: GGA C09 0 1 Ex -1.036283949 -1.036415834 0.000131884 2 1: GGA C09 0 2 Ex -0.950997967 -0.950866090 0.000131877 2 1: GGA C09 0 3 Ex -0.046415780 -0.056795913 0.010380133 2 -1: GGA C09 0 4 Ex -0.013436831 0.022838555 0.036275386 2 +1: GGA C09 0 4 Ex -0.013436831 0.022838556 0.036275387 2 1: GGA BH 0 1 Ex -0.850210085 -0.846363581 0.003846504 2 1: GGA BH 0 2 Ex -0.898993173 -0.902839683 0.003846510 2 -1: GGA BH 0 3 Ex 0.026549557 0.009903287 0.016646271 2 -1: GGA BH 0 4 Ex 0.007685790 0.052980959 0.045295170 2 +1: GGA BH 0 3 Ex 0.026549557 0.009903286 0.016646271 2 +1: GGA BH 0 4 Ex 0.007685790 0.052980960 0.045295171 2 1: 1: iSpin dens gradDens 1: 1 0.088828450 0.531912135 1.060639279 -0.647199272 @@ -1648,35 +1694,35 @@ 1: 4 0.018983055 1.022777800 0.196412358 0.683920693 1: GGA PW91 0 1 Ex -0.804833471 -0.929634957 0.124801486 2 1: GGA PW91 0 2 Ex -0.784617337 -0.659815833 0.124801504 2 -1: GGA PW91 0 3 Ex -0.004818303 -0.034176435 0.029358132 2 -1: GGA PW91 0 4 Ex 0.009350044 -0.140698328 0.150048373 2 +1: GGA PW91 0 3 Ex -0.004818303 -0.034176433 0.029358129 2 +1: GGA PW91 0 4 Ex 0.009350044 -0.140698329 0.150048373 2 1: GGA PBE 0 1 Ex -0.725823715 -0.818099765 0.092276050 2 1: GGA PBE 0 2 Ex -0.767426544 -0.675150476 0.092276069 2 -1: GGA PBE 0 3 Ex 0.009915597 -0.119713207 0.129628804 2 -1: GGA PBE 0 4 Ex -0.019241477 -0.185799422 0.166557944 2 +1: GGA PBE 0 3 Ex 0.009915597 -0.119713205 0.129628803 2 +1: GGA PBE 0 4 Ex -0.019241477 -0.185799421 0.166557944 2 1: GGA RPBE 0 1 Ex -0.854197157 -0.979919246 0.125722089 2 1: GGA RPBE 0 2 Ex -0.852503316 -0.726781207 0.125722109 2 1: GGA RPBE 0 3 Ex -0.000403709 -0.061684454 0.061280745 2 -1: GGA RPBE 0 4 Ex 0.000783409 -0.166710702 0.167494111 2 +1: GGA RPBE 0 4 Ex 0.000783409 -0.166710703 0.167494111 2 1: GGA revPBE 0 1 Ex -0.710311822 -0.865243707 0.154931885 2 -1: GGA revPBE 0 2 Ex -0.722652790 -0.567720883 0.154931906 2 -1: GGA revPBE 0 3 Ex 0.002941340 -0.249537382 0.252478722 2 -1: GGA revPBE 0 4 Ex -0.005707748 -0.303308670 0.297600923 2 +1: GGA revPBE 0 2 Ex -0.722652790 -0.567720884 0.154931906 2 +1: GGA revPBE 0 3 Ex 0.002941340 -0.249537381 0.252478721 2 +1: GGA revPBE 0 4 Ex -0.005707748 -0.303308671 0.297600923 2 1: GGA LYP 0 1 Ex -0.507914278 -0.676084962 0.168170684 2 1: GGA LYP 0 1 Ec -0.124887661 -0.321005564 0.196117903 2 1: GGA LYP 0 2 Ex -0.565218671 -0.397047987 0.168170684 2 1: GGA LYP 0 2 Ec -0.144932498 0.051185404 0.196117903 2 -1: GGA LYP 0 3 Ex 0.013657900 -0.487624845 0.501282745 2 +1: GGA LYP 0 3 Ex 0.013657900 -0.487624846 0.501282747 2 1: GGA LYP 0 3 Ec 0.004777476 0.292531134 0.287753658 2 1: GGA LYP 0 4 Ex -0.026503515 -0.466631148 0.440127633 2 1: GGA LYP 0 4 Ec -0.009270819 -0.073001911 0.063731093 2 1: GGA WC 0 1 Ex -0.674196998 -0.794408642 0.120211644 2 1: GGA WC 0 2 Ex -0.686623610 -0.566411948 0.120211662 2 -1: GGA WC 0 3 Ex 0.002961752 -0.152982161 0.155943914 2 +1: GGA WC 0 3 Ex 0.002961752 -0.152982161 0.155943913 2 1: GGA WC 0 4 Ex -0.005747359 -0.216066490 0.210319131 2 1: GGA PBEJsJrLO 0 1 Ex -0.664429971 -0.763916427 0.099486456 2 1: GGA PBEJsJrLO 0 2 Ex -0.699505962 -0.600019488 0.099486474 2 -1: GGA PBEJsJrLO 0 3 Ex 0.008359994 -0.149947223 0.158307217 2 +1: GGA PBEJsJrLO 0 3 Ex 0.008359994 -0.149947222 0.158307216 2 1: GGA PBEJsJrLO 0 4 Ex -0.016222789 -0.205354373 0.189131584 2 1: GGA PBEJsJrHEG 0 1 Ex -0.671362457 -0.734638661 0.063276204 2 1: GGA PBEJsJrHEG 0 2 Ex -0.723579701 -0.660303481 0.063276220 2 @@ -1687,8 +1733,8 @@ 1: GGA PBEGcGxLO 0 3 Ex 0.008192528 -0.164300453 0.172492981 2 1: GGA PBEGcGxLO 0 4 Ex -0.015897816 -0.213414299 0.197516483 2 1: GGA PBEGcGxHEG 0 1 Ex -0.648335529 -0.714887912 0.066552382 2 -1: GGA PBEGcGxHEG 0 2 Ex -0.697530593 -0.630978195 0.066552398 2 -1: GGA PBEGcGxHEG 0 3 Ex 0.011725127 -0.087988161 0.099713288 2 +1: GGA PBEGcGxHEG 0 2 Ex -0.697530593 -0.630978195 0.066552399 2 +1: GGA PBEGcGxHEG 0 3 Ex 0.011725127 -0.087988161 0.099713287 2 1: GGA PBEGcGxHEG 0 4 Ex -0.022752917 -0.146085538 0.123332621 2 1: GGA PBESOL 0 1 Ex -0.631575794 -0.732056296 0.100480502 2 1: GGA PBESOL 0 2 Ex -0.665949149 -0.565468630 0.100480519 2 @@ -1698,26 +1744,26 @@ 1: GGA AM05 0 1 Ec -0.062600843 -0.062104457 0.000496387 2 1: GGA AM05 0 2 Ex -0.508642275 -0.401652430 0.106989845 2 1: GGA AM05 0 2 Ec -0.050538962 -0.051035349 0.000496387 2 -1: GGA AM05 0 3 Ex 0.014073166 -0.320089311 0.334162477 2 +1: GGA AM05 0 3 Ex 0.014073166 -0.320089313 0.334162479 2 1: GGA AM05 0 3 Ec -0.002874823 -0.002202170 0.000672653 2 -1: GGA AM05 0 4 Ex -0.027309349 -0.315175013 0.287865664 2 +1: GGA AM05 0 4 Ex -0.027309349 -0.315175013 0.287865665 2 1: GGA AM05 0 4 Ec 0.005578669 0.006461933 0.000883264 2 1: GGA PW86 0 1 Ex -0.658647390 -0.758228591 0.099581201 2 -1: GGA PW86 0 2 Ex -0.722114275 -0.622533055 0.099581220 2 -1: GGA PW86 0 3 Ex 0.015126665 -0.226427595 0.241554260 2 +1: GGA PW86 0 2 Ex -0.722114275 -0.622533056 0.099581220 2 +1: GGA PW86 0 3 Ex 0.015126665 -0.226427594 0.241554260 2 1: GGA PW86 0 4 Ex -0.029353692 -0.261486916 0.232133224 2 1: GGA B88 0 1 Ex -0.507806924 -0.675946983 0.168140059 2 1: GGA B88 0 2 Ex -0.565067771 -0.396927690 0.168140081 2 -1: GGA B88 0 3 Ex 0.013647522 -0.487589801 0.501237322 2 +1: GGA B88 0 3 Ex 0.013647522 -0.487589800 0.501237321 2 1: GGA B88 0 4 Ex -0.026483375 -0.466554584 0.440071209 2 1: GGA C09 0 1 Ex -0.462041569 -0.644090423 0.182048854 2 -1: GGA C09 0 2 Ex -0.476735617 -0.294686743 0.182048873 2 -1: GGA C09 0 3 Ex 0.003502172 -0.441622920 0.445125092 2 +1: GGA C09 0 2 Ex -0.476735617 -0.294686744 0.182048873 2 +1: GGA C09 0 3 Ex 0.003502172 -0.441622919 0.445125091 2 1: GGA C09 0 4 Ex -0.006796057 -0.432987675 0.426191618 2 1: GGA BH 0 1 Ex -0.658980784 -0.796352336 0.137371552 2 1: GGA BH 0 2 Ex -0.678069463 -0.540697891 0.137371572 2 1: GGA BH 0 3 Ex 0.004549586 -0.227823535 0.232373122 2 -1: GGA BH 0 4 Ex -0.008828592 -0.277084629 0.268256037 2 +1: GGA BH 0 4 Ex -0.008828592 -0.277084630 0.268256038 2 1: 1: iSpin dens gradDens 1: 1 0.040316982 -0.078210355 -0.016953486 0.164317375 @@ -1726,19 +1772,19 @@ 1: 4 -0.001058677 -0.087141404 -0.169608695 -0.144977357 1: GGA PW91 0 1 Ex -0.388875129 -0.261054218 0.127820910 2 1: GGA PW91 0 2 Ex -0.545203162 -0.673024062 0.127820900 2 -1: GGA PW91 0 3 Ex 0.009125698 -0.659938145 0.669063843 2 -1: GGA PW91 0 4 Ex 0.011449069 -0.327908382 0.339357451 2 +1: GGA PW91 0 3 Ex 0.009125698 -0.659938151 0.669063849 2 +1: GGA PW91 0 4 Ex 0.011449069 -0.327908387 0.339357457 2 1: GGA PBE 0 1 Ex -0.387488712 -0.265747973 0.121740739 2 1: GGA PBE 0 2 Ex -0.552672277 -0.674413006 0.121740729 2 1: GGA PBE 0 3 Ex 0.009642642 -0.644716516 0.654359158 2 1: GGA PBE 0 4 Ex 0.012097626 -0.297470497 0.309568123 2 1: GGA RPBE 0 1 Ex -0.354261439 -0.196947525 0.157313914 2 1: GGA RPBE 0 2 Ex -0.588479005 -0.745792907 0.157313902 2 -1: GGA RPBE 0 3 Ex 0.013672523 -0.851042926 0.864715450 2 -1: GGA RPBE 0 4 Ex 0.017153501 -0.367608050 0.384761551 2 +1: GGA RPBE 0 3 Ex 0.013672523 -0.851042924 0.864715448 2 +1: GGA RPBE 0 4 Ex 0.017153501 -0.367608054 0.384761555 2 1: GGA revPBE 0 1 Ex -0.360293484 -0.178773127 0.181520357 2 1: GGA revPBE 0 2 Ex -0.510195034 -0.691715380 0.181520346 2 -1: GGA revPBE 0 3 Ex 0.008750550 -0.902428808 0.911179357 2 +1: GGA revPBE 0 3 Ex 0.008750550 -0.902428800 0.911179350 2 1: GGA revPBE 0 4 Ex 0.010978410 -0.502008174 0.512986584 2 1: GGA LYP 0 1 Ex -0.377941498 -0.181528867 0.196412631 2 1: GGA LYP 0 1 Ec 0.015375944 0.023612359 0.008236414 2 @@ -1750,52 +1796,52 @@ 1: GGA LYP 0 4 Ec 0.012192052 -0.059135458 0.071327510 2 1: GGA WC 0 1 Ex -0.396086582 -0.271935669 0.124150913 2 1: GGA WC 0 2 Ex -0.485626108 -0.609777011 0.124150903 2 -1: GGA WC 0 3 Ex 0.005226898 -0.587574543 0.592801441 2 -1: GGA WC 0 4 Ex 0.006557648 -0.368530717 0.375088365 2 +1: GGA WC 0 3 Ex 0.005226898 -0.587574545 0.592801443 2 +1: GGA WC 0 4 Ex 0.006557648 -0.368530715 0.375088363 2 1: GGA PBEJsJrLO 0 1 Ex -0.383287927 -0.264927425 0.118360502 2 1: GGA PBEJsJrLO 0 2 Ex -0.504023323 -0.622383815 0.118360492 2 1: GGA PBEJsJrLO 0 3 Ex 0.007047966 -0.593161564 0.600209531 2 1: GGA PBEJsJrLO 0 4 Ex 0.008842355 -0.320809493 0.329651848 2 1: GGA PBEJsJrHEG 0 1 Ex -0.399421073 -0.315833039 0.083588034 2 1: GGA PBEJsJrHEG 0 2 Ex -0.527494013 -0.611082038 0.083588025 2 -1: GGA PBEJsJrHEG 0 3 Ex 0.007476298 -0.442096774 0.449573071 2 +1: GGA PBEJsJrHEG 0 3 Ex 0.007476298 -0.442096772 0.449573069 2 1: GGA PBEJsJrHEG 0 4 Ex 0.009379738 -0.202944381 0.212324119 2 1: GGA PBEGcGxLO 0 1 Ex -0.384024583 -0.269710372 0.114314211 2 1: GGA PBEGcGxLO 0 2 Ex -0.481214942 -0.595529143 0.114314201 2 1: GGA PBEGcGxLO 0 3 Ex 0.005673518 -0.556118073 0.561791590 2 1: GGA PBEGcGxLO 0 4 Ex 0.007117976 -0.325531142 0.332649118 2 -1: GGA PBEGcGxHEG 0 1 Ex -0.397092116 -0.314295364 0.082796753 2 +1: GGA PBEGcGxHEG 0 1 Ex -0.397092116 -0.314295363 0.082796753 2 1: GGA PBEGcGxHEG 0 2 Ex -0.508571283 -0.591368026 0.082796743 2 1: GGA PBEGcGxHEG 0 3 Ex 0.006507631 -0.424875217 0.431382848 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.008164452 -0.213256363 0.221420815 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.008164452 -0.213256361 0.221420813 2 1: GGA PBESOL 0 1 Ex -0.384024583 -0.269710372 0.114314211 2 1: GGA PBESOL 0 2 Ex -0.481214942 -0.595529143 0.114314201 2 1: GGA PBESOL 0 3 Ex 0.005673518 -0.556118073 0.561791590 2 1: GGA PBESOL 0 4 Ex 0.007117976 -0.325531142 0.332649118 2 1: GGA AM05 0 1 Ex -0.376979692 -0.260500490 0.116479201 2 1: GGA AM05 0 1 Ec -0.059127913 -0.061081024 0.001953111 2 -1: GGA AM05 0 2 Ex -0.383111316 -0.499590517 0.116479202 2 +1: GGA AM05 0 2 Ex -0.383111316 -0.499590517 0.116479201 2 1: GGA AM05 0 2 Ec -0.046298162 -0.044345051 0.001953111 2 -1: GGA AM05 0 3 Ex 0.000357935 -0.498326147 0.498684082 2 +1: GGA AM05 0 3 Ex 0.000357935 -0.498326143 0.498684079 2 1: GGA AM05 0 3 Ec -0.000748941 0.012404347 0.013153288 2 -1: GGA AM05 0 4 Ex 0.000449065 -0.397281261 0.397730326 2 +1: GGA AM05 0 4 Ex 0.000449065 -0.397281259 0.397730324 2 1: GGA AM05 0 4 Ec -0.000939618 0.001910399 0.002850018 2 1: GGA PW86 0 1 Ex -0.409231883 -0.278247260 0.130984623 2 1: GGA PW86 0 2 Ex -0.531994060 -0.662978672 0.130984612 2 -1: GGA PW86 0 3 Ex 0.007166280 -0.657770447 0.664936728 2 -1: GGA PW86 0 4 Ex 0.008990791 -0.355255269 0.364246060 2 +1: GGA PW86 0 3 Ex 0.007166280 -0.657770446 0.664936726 2 +1: GGA PW86 0 4 Ex 0.008990791 -0.355255270 0.364246061 2 1: GGA B88 0 1 Ex -0.377900631 -0.181501475 0.196399156 2 1: GGA B88 0 2 Ex -0.421179584 -0.617578729 0.196399144 2 -1: GGA B88 0 3 Ex 0.002526422 -0.893069768 0.895596191 2 +1: GGA B88 0 3 Ex 0.002526422 -0.893069766 0.895596189 2 1: GGA B88 0 4 Ex 0.003169641 -0.623816935 0.626986576 2 1: GGA C09 0 1 Ex -0.368475701 -0.188752306 0.179723395 2 1: GGA C09 0 2 Ex -0.348837408 -0.528560792 0.179723385 2 -1: GGA C09 0 3 Ex -0.001146392 -0.765288273 0.764141881 2 +1: GGA C09 0 3 Ex -0.001146392 -0.765288271 0.764141879 2 1: GGA C09 0 4 Ex -0.001438259 -0.619355740 0.617917481 2 1: GGA BH 0 1 Ex -0.354761472 -0.200498514 0.154262958 2 1: GGA BH 0 2 Ex -0.469790619 -0.624053567 0.154262947 2 -1: GGA BH 0 3 Ex 0.006714862 -0.725032099 0.731746961 2 -1: GGA BH 0 4 Ex 0.008424443 -0.461492924 0.469917368 2 +1: GGA BH 0 3 Ex 0.006714862 -0.725032093 0.731746955 2 +1: GGA BH 0 4 Ex 0.008424443 -0.461492922 0.469917366 2 1: 1: iSpin dens gradDens 1: 1 0.038774578 0.134714593 -0.242167656 -0.465320018 @@ -1829,7 +1875,7 @@ 1: GGA WC 0 1 Ex -0.573764356 -0.519322293 0.054442062 2 1: GGA WC 0 2 Ex -0.532479456 -0.586921539 0.054442083 2 1: GGA WC 0 3 Ex 0.054398061 0.132643822 0.078245761 2 -1: GGA WC 0 4 Ex -0.022720306 0.115156367 0.137876674 2 +1: GGA WC 0 4 Ex -0.022720306 0.115156368 0.137876674 2 1: GGA PBEJsJrLO 0 1 Ex -0.570829070 -0.516087829 0.054741240 2 1: GGA PBEJsJrLO 0 2 Ex -0.527181954 -0.581923215 0.054741261 2 1: GGA PBEJsJrLO 0 3 Ex 0.057510578 0.136230338 0.078719760 2 @@ -1841,31 +1887,31 @@ 1: GGA PBEGcGxLO 0 1 Ex -0.570129967 -0.523974846 0.046155121 2 1: GGA PBEGcGxLO 0 2 Ex -0.528995643 -0.575150784 0.046155142 2 1: GGA PBEGcGxLO 0 3 Ex 0.054199659 0.120811075 0.066611416 2 -1: GGA PBEGcGxLO 0 4 Ex -0.022637440 0.094912790 0.117550231 2 +1: GGA PBEGcGxLO 0 4 Ex -0.022637440 0.094912791 0.117550231 2 1: GGA PBEGcGxHEG 0 1 Ex -0.518911486 -0.475751766 0.043159720 2 -1: GGA PBEGcGxHEG 0 2 Ex -0.504709371 -0.547869109 0.043159739 2 +1: GGA PBEGcGxHEG 0 2 Ex -0.504709371 -0.547869110 0.043159739 2 1: GGA PBEGcGxHEG 0 3 Ex 0.018713077 0.080645423 0.061932346 2 1: GGA PBEGcGxHEG 0 4 Ex -0.007815846 0.101252989 0.109068835 2 1: GGA PBESOL 0 1 Ex -0.570129967 -0.523974846 0.046155121 2 1: GGA PBESOL 0 2 Ex -0.528995643 -0.575150784 0.046155142 2 1: GGA PBESOL 0 3 Ex 0.054199659 0.120811075 0.066611416 2 -1: GGA PBESOL 0 4 Ex -0.022637440 0.094912790 0.117550231 2 +1: GGA PBESOL 0 4 Ex -0.022637440 0.094912791 0.117550231 2 1: GGA AM05 0 1 Ex -0.450489981 -0.457070556 0.006580575 2 1: GGA AM05 0 1 Ec -0.062852290 -0.067275860 0.004423570 2 1: GGA AM05 0 2 Ex -0.473837917 -0.467257342 0.006580575 2 1: GGA AM05 0 2 Ec -0.053975940 -0.049552369 0.004423570 2 1: GGA AM05 0 3 Ex -0.030763850 0.013038741 0.043802591 2 1: GGA AM05 0 3 Ec 0.011695711 0.005384315 0.006311396 2 -1: GGA AM05 0 4 Ex 0.012849063 0.123702110 0.110853047 2 +1: GGA AM05 0 4 Ex 0.012849063 0.123702109 0.110853047 2 1: GGA AM05 0 4 Ec -0.004884919 -0.015976952 0.011092033 2 1: GGA PW86 0 1 Ex -0.566128118 -0.484244854 0.081883264 2 1: GGA PW86 0 2 Ex -0.513462089 -0.595345380 0.081883291 2 -1: GGA PW86 0 3 Ex 0.069394134 0.210197401 0.140803268 2 +1: GGA PW86 0 3 Ex 0.069394134 0.210197401 0.140803267 2 1: GGA PW86 0 4 Ex -0.028983680 0.233739608 0.262723288 2 1: GGA B88 0 1 Ex -0.504714196 -0.470383972 0.034330224 2 1: GGA B88 0 2 Ex -0.491676328 -0.526006590 0.034330262 2 1: GGA B88 0 3 Ex 0.017179036 0.146916923 0.129737887 2 -1: GGA B88 0 4 Ex -0.007175126 0.272259014 0.279434140 2 +1: GGA B88 0 4 Ex -0.007175126 0.272259014 0.279434141 2 1: GGA C09 0 1 Ex -0.681804311 -0.642814081 0.038990230 2 1: GGA C09 0 2 Ex -0.586540620 -0.625530873 0.038990252 2 1: GGA C09 0 3 Ex 0.125521924 0.181476435 0.055954511 2 @@ -1887,22 +1933,22 @@ 1: GGA PBE 0 1 Ex -0.205204735 -0.901817109 0.696612374 2 1: GGA PBE 0 2 Ex -0.254597326 0.442015023 0.696612349 2 1: GGA PBE 0 3 Ex 0.058648797 0.567879040 0.509230243 2 -1: GGA PBE 0 4 Ex 0.016268297 -0.762055140 0.778323437 2 -1: GGA RPBE 0 1 Ex -0.200278503 -1.226031289 1.025752786 2 +1: GGA PBE 0 4 Ex 0.016268297 -0.762055139 0.778323436 2 +1: GGA RPBE 0 1 Ex -0.200278503 -1.226031290 1.025752786 2 1: GGA RPBE 0 2 Ex -0.257619121 0.768133639 1.025752760 2 1: GGA RPBE 0 3 Ex 0.068086291 0.806401917 0.738315626 2 -1: GGA RPBE 0 4 Ex 0.018886116 -1.085656678 1.104542795 2 +1: GGA RPBE 0 4 Ex 0.018886116 -1.085656679 1.104542796 2 1: GGA revPBE 0 1 Ex -0.212525140 -1.262082218 1.049557078 2 1: GGA revPBE 0 2 Ex -0.291614011 0.757943039 1.049557050 2 1: GGA revPBE 0 3 Ex 0.093910182 0.867635083 0.773724901 2 -1: GGA revPBE 0 4 Ex 0.026049277 -1.170010981 1.196060258 2 +1: GGA revPBE 0 4 Ex 0.026049277 -1.170010982 1.196060259 2 1: GGA LYP 0 1 Ex -0.166437270 -1.025876176 0.859438906 2 1: GGA LYP 0 1 Ec -0.028853965 0.053756282 0.082610247 2 1: GGA LYP 0 2 Ex -0.196591832 0.662847074 0.859438906 2 1: GGA LYP 0 2 Ec -0.378919007 -0.461529254 0.082610247 2 1: GGA LYP 0 3 Ex 0.035805548 1.216473042 1.180667494 2 1: GGA LYP 0 3 Ec 0.415667479 0.322339453 0.093328027 2 -1: GGA LYP 0 4 Ex 0.009931922 -2.941807315 2.951739237 2 +1: GGA LYP 0 4 Ex 0.009931922 -2.941807317 2.951739239 2 1: GGA LYP 0 4 Ec 0.115299928 0.326349029 0.211049101 2 1: GGA WC 0 1 Ex -0.191741525 -0.967815992 0.776074468 2 1: GGA WC 0 2 Ex -0.247204288 0.528870156 0.776074444 2 @@ -1911,7 +1957,7 @@ 1: GGA PBEJsJrLO 0 1 Ex -0.196389007 -0.881120941 0.684731934 2 1: GGA PBEJsJrLO 0 2 Ex -0.248366081 0.436365829 0.684731910 2 1: GGA PBEJsJrLO 0 3 Ex 0.061717615 0.565680209 0.503962594 2 -1: GGA PBEJsJrLO 0 4 Ex 0.017119541 -0.760248754 0.777368296 2 +1: GGA PBEJsJrLO 0 4 Ex 0.017119541 -0.760248753 0.777368295 2 1: GGA PBEJsJrHEG 0 1 Ex -0.192179754 -0.670355422 0.478175668 2 1: GGA PBEJsJrHEG 0 2 Ex -0.227052791 0.251122855 0.478175646 2 1: GGA PBEJsJrHEG 0 3 Ex 0.041408270 0.390939290 0.349531021 2 @@ -1920,7 +1966,7 @@ 1: GGA PBEGcGxLO 0 2 Ex -0.245130446 0.413610010 0.658740456 2 1: GGA PBEGcGxLO 0 3 Ex 0.062225873 0.549779417 0.487553544 2 1: GGA PBEGcGxLO 0 4 Ex 0.017260524 -0.740408203 0.757668727 2 -1: GGA PBEGcGxHEG 0 1 Ex -0.188622313 -0.666628452 0.478006139 2 +1: GGA PBEGcGxHEG 0 1 Ex -0.188622313 -0.666628452 0.478006140 2 1: GGA PBEGcGxHEG 0 2 Ex -0.224667036 0.253339082 0.478006118 2 1: GGA PBEGcGxHEG 0 3 Ex 0.042799530 0.393346518 0.350546987 2 1: GGA PBEGcGxHEG 0 4 Ex 0.011871948 -0.526240855 0.538112803 2 @@ -1928,14 +1974,14 @@ 1: GGA PBESOL 0 2 Ex -0.245130446 0.413610010 0.658740456 2 1: GGA PBESOL 0 3 Ex 0.062225873 0.549779417 0.487553544 2 1: GGA PBESOL 0 4 Ex 0.017260524 -0.740408203 0.757668727 2 -1: GGA AM05 0 1 Ex -0.148840153 -0.657275207 0.508435054 2 +1: GGA AM05 0 1 Ex -0.148840153 -0.657275207 0.508435053 2 1: GGA AM05 0 1 Ec -0.033428464 -0.019899971 0.013528493 2 1: GGA AM05 0 2 Ex -0.167353379 0.341081674 0.508435054 2 1: GGA AM05 0 2 Ec -0.031684429 -0.045212922 0.013528493 2 1: GGA AM05 0 3 Ex 0.021982618 0.762965882 0.740983264 2 1: GGA AM05 0 3 Ec -0.002070869 -0.011857554 0.009786685 2 -1: GGA AM05 0 4 Ex 0.006097649 -1.893382947 1.899480596 2 -1: GGA AM05 0 4 Ec -0.000574428 0.014170425 0.014744853 2 +1: GGA AM05 0 4 Ex 0.006097649 -1.893382948 1.899480597 2 +1: GGA AM05 0 4 Ec -0.000574428 0.014170426 0.014744854 2 1: GGA PW86 0 1 Ex -0.201756747 -0.824943687 0.623186940 2 1: GGA PW86 0 2 Ex -0.240508332 0.382678579 0.623186911 2 1: GGA PW86 0 3 Ex 0.046013660 0.681115349 0.635101689 2 @@ -1947,7 +1993,7 @@ 1: GGA C09 0 1 Ex -0.193827709 -1.145525696 0.951697987 2 1: GGA C09 0 2 Ex -0.278218742 0.673479219 0.951697961 2 1: GGA C09 0 3 Ex 0.100205973 0.818415587 0.718209614 2 -1: GGA C09 0 4 Ex 0.027795635 -1.116682820 1.144478455 2 +1: GGA C09 0 4 Ex 0.027795635 -1.116682821 1.144478456 2 1: GGA BH 0 1 Ex -0.162550192 -1.317026440 1.154476247 2 1: GGA BH 0 2 Ex -0.225280001 0.929196218 1.154476219 2 1: GGA BH 0 3 Ex 0.074485419 1.084511064 1.010025644 2 @@ -1965,13 +2011,13 @@ 1: GGA PBE 0 1 Ex -0.820946335 -0.811640640 0.009305695 2 1: GGA PBE 0 2 Ex -0.812564005 -0.821869701 0.009305696 2 1: GGA PBE 0 3 Ex 0.004643171 0.054137147 0.049493976 2 -1: GGA PBE 0 4 Ex 0.001884586 -0.099361750 0.101246335 2 +1: GGA PBE 0 4 Ex 0.001884586 -0.099361749 0.101246335 2 1: GGA RPBE 0 1 Ex -0.773638611 -0.761464745 0.012173865 2 1: GGA RPBE 0 2 Ex -0.817663017 -0.829836883 0.012173866 2 1: GGA RPBE 0 3 Ex -0.024386161 0.040190473 0.064576635 2 -1: GGA RPBE 0 4 Ex -0.009897935 -0.141925785 0.132027850 2 -1: GGA revPBE 0 1 Ex -0.813244674 -0.801671098 0.011573576 2 -1: GGA revPBE 0 2 Ex -0.948502716 -0.960076292 0.011573577 2 +1: GGA RPBE 0 4 Ex -0.009897935 -0.141925784 0.132027849 2 +1: GGA revPBE 0 1 Ex -0.813244674 -0.801671099 0.011573576 2 +1: GGA revPBE 0 2 Ex -0.948502716 -0.960076292 0.011573576 2 1: GGA revPBE 0 3 Ex -0.074922633 -0.013220746 0.061701887 2 1: GGA revPBE 0 4 Ex -0.030409842 -0.156689989 0.126280147 2 1: GGA LYP 0 1 Ex -0.783986073 -0.769573155 0.014412918 2 @@ -1980,32 +2026,32 @@ 1: GGA LYP 0 2 Ec 0.096989685 0.090469997 0.006519688 2 1: GGA LYP 0 3 Ex 0.064287546 0.154855020 0.090567474 2 1: GGA LYP 0 3 Ec 0.027027946 0.051805048 0.024777102 2 -1: GGA LYP 0 4 Ex 0.026093238 -0.164990360 0.191083599 2 +1: GGA LYP 0 4 Ex 0.026093238 -0.164990361 0.191083599 2 1: GGA LYP 0 4 Ec 0.010970191 -0.035575450 0.046545641 2 1: GGA WC 0 1 Ex -0.847233200 -0.840378707 0.006854493 2 -1: GGA WC 0 2 Ex -0.813579879 -0.820434373 0.006854494 2 +1: GGA WC 0 2 Ex -0.813579879 -0.820434373 0.006854493 2 1: GGA WC 0 3 Ex 0.018641371 0.055164873 0.036523502 2 1: GGA WC 0 4 Ex 0.007566221 -0.067175217 0.074741438 2 1: GGA PBEJsJrLO 0 1 Ex -0.819183502 -0.811428502 0.007755000 2 -1: GGA PBEJsJrLO 0 2 Ex -0.805526232 -0.813281232 0.007755000 2 +1: GGA PBEJsJrLO 0 2 Ex -0.805526232 -0.813281232 0.007755001 2 1: GGA PBEJsJrLO 0 3 Ex 0.007565085 0.048889599 0.041324514 2 -1: GGA PBEJsJrLO 0 4 Ex 0.003070542 -0.081496795 0.084567337 2 +1: GGA PBEJsJrLO 0 4 Ex 0.003070542 -0.081496796 0.084567338 2 1: GGA PBEJsJrHEG 0 1 Ex -0.824461685 -0.818061654 0.006400031 2 -1: GGA PBEJsJrHEG 0 2 Ex -0.727587561 -0.733987592 0.006400032 2 +1: GGA PBEJsJrHEG 0 2 Ex -0.727587561 -0.733987593 0.006400032 2 1: GGA PBEJsJrHEG 0 3 Ex 0.053660872 0.087700050 0.034039178 2 1: GGA PBEJsJrHEG 0 4 Ex 0.021780049 -0.047851290 0.069631339 2 1: GGA PBEGcGxLO 0 1 Ex -0.822000728 -0.815116888 0.006883839 2 -1: GGA PBEGcGxLO 0 2 Ex -0.801416078 -0.808299917 0.006883840 2 +1: GGA PBEGcGxLO 0 2 Ex -0.801416078 -0.808299917 0.006883839 2 1: GGA PBEGcGxLO 0 3 Ex 0.011402325 0.048145497 0.036743172 2 -1: GGA PBEGcGxLO 0 4 Ex 0.004628013 -0.070589374 0.075217387 2 +1: GGA PBEGcGxLO 0 4 Ex 0.004628013 -0.070589375 0.075217387 2 1: GGA PBEGcGxHEG 0 1 Ex -0.822803343 -0.816973594 0.005829748 2 1: GGA PBEGcGxHEG 0 2 Ex -0.724929648 -0.730759398 0.005829749 2 1: GGA PBEGcGxHEG 0 3 Ex 0.054214558 0.085248092 0.031033534 2 1: GGA PBEGcGxHEG 0 4 Ex 0.022004781 -0.041489628 0.063494409 2 1: GGA PBESOL 0 1 Ex -0.822000728 -0.815116888 0.006883839 2 -1: GGA PBESOL 0 2 Ex -0.801416078 -0.808299917 0.006883840 2 +1: GGA PBESOL 0 2 Ex -0.801416078 -0.808299917 0.006883839 2 1: GGA PBESOL 0 3 Ex 0.011402325 0.048145497 0.036743172 2 -1: GGA PBESOL 0 4 Ex 0.004628013 -0.070589374 0.075217387 2 +1: GGA PBESOL 0 4 Ex 0.004628013 -0.070589375 0.075217387 2 1: GGA AM05 0 1 Ex -0.769725783 -0.762130340 0.007595443 2 1: GGA AM05 0 1 Ec -0.055638723 -0.055761491 0.000122767 2 1: GGA AM05 0 2 Ex -0.577227642 -0.584823085 0.007595443 2 @@ -2025,31 +2071,31 @@ 1: GGA C09 0 1 Ex -0.841332841 -0.834378491 0.006954350 2 1: GGA C09 0 2 Ex -0.957977822 -0.964932172 0.006954351 2 1: GGA C09 0 3 Ex -0.064612418 -0.027339853 0.037272564 2 -1: GGA C09 0 4 Ex -0.026225098 -0.102589972 0.076364873 2 -1: GGA BH 0 1 Ex -0.785994404 -0.776770198 0.009224205 2 -1: GGA BH 0 2 Ex -0.783073213 -0.792297418 0.009224205 2 +1: GGA C09 0 4 Ex -0.026225098 -0.102589972 0.076364874 2 +1: GGA BH 0 1 Ex -0.785994404 -0.776770199 0.009224205 2 +1: GGA BH 0 2 Ex -0.783073213 -0.792297418 0.009224206 2 1: GGA BH 0 3 Ex 0.001618117 0.054853197 0.053235080 2 -1: GGA BH 0 4 Ex 0.000656767 -0.109987983 0.110644750 2 +1: GGA BH 0 4 Ex 0.000656767 -0.109987983 0.110644749 2 1: 1: iSpin dens gradDens 1: 1 0.083363325 1.002659819 0.090232260 0.687805719 1: 2 0.184753956 1.067178857 -0.359815306 0.338178942 1: 3 0.039558639 -0.265118813 1.031011586 -0.513156481 1: 4 0.098572619 1.287666699 0.594205297 0.527799481 -1: GGA PW91 0 1 Ex -0.276399047 -0.347230050 0.070831004 2 +1: GGA PW91 0 1 Ex -0.276399047 -0.347230051 0.070831004 2 1: GGA PW91 0 2 Ex -0.557771408 -0.486940373 0.070831035 2 1: GGA PW91 0 3 Ex -0.109780436 -0.043736692 0.066043744 2 1: GGA PW91 0 4 Ex -0.273552008 -0.336484309 0.062932302 2 1: GGA PBE 0 1 Ex -0.622324831 -0.689098162 0.066773332 2 1: GGA PBE 0 2 Ex -0.709155656 -0.642382292 0.066773364 2 -1: GGA PBE 0 3 Ex -0.033877975 0.024033290 0.057911265 2 +1: GGA PBE 0 3 Ex -0.033877975 0.024033291 0.057911266 2 1: GGA PBE 0 4 Ex -0.084417484 -0.141999267 0.057581783 2 1: GGA RPBE 0 1 Ex -0.604261697 -0.702161719 0.097900022 2 1: GGA RPBE 0 2 Ex -0.658774971 -0.560874914 0.097900057 2 1: GGA RPBE 0 3 Ex -0.021268937 0.063871571 0.085140508 2 1: GGA RPBE 0 4 Ex -0.052998153 -0.137515705 0.084517551 2 -1: GGA revPBE 0 1 Ex -0.695936158 -0.792265285 0.096329127 2 -1: GGA revPBE 0 2 Ex -0.690862326 -0.594533165 0.096329162 2 +1: GGA revPBE 0 1 Ex -0.695936158 -0.792265286 0.096329127 2 +1: GGA revPBE 0 2 Ex -0.690862326 -0.594533164 0.096329162 2 1: GGA revPBE 0 3 Ex 0.001979610 0.085373635 0.083394025 2 1: GGA revPBE 0 4 Ex 0.004932812 -0.078075949 0.083008760 2 1: GGA LYP 0 1 Ex -0.611305494 -0.740243759 0.128938265 2 @@ -2068,7 +2114,7 @@ 1: GGA PBEJsJrLO 0 2 Ex -0.679854633 -0.616617619 0.063237014 2 1: GGA PBEJsJrLO 0 3 Ex -0.027339155 0.027425762 0.054764917 2 1: GGA PBEJsJrLO 0 4 Ex -0.068123985 -0.122624369 0.054500383 2 -1: GGA PBEJsJrHEG 0 1 Ex -0.567880959 -0.613735514 0.045854556 2 +1: GGA PBEJsJrHEG 0 1 Ex -0.567880959 -0.613735515 0.045854556 2 1: GGA PBEJsJrHEG 0 2 Ex -0.690869749 -0.645015164 0.045854585 2 1: GGA PBEJsJrHEG 0 3 Ex -0.047985392 -0.008216114 0.039769278 2 1: GGA PBEJsJrHEG 0 4 Ex -0.119570488 -0.159113221 0.039542733 2 @@ -2091,20 +2137,20 @@ 1: GGA AM05 0 3 Ex -0.029745439 -0.044520706 0.014775267 2 1: GGA AM05 0 3 Ec 0.016190628 0.015848324 0.000342305 2 1: GGA AM05 0 4 Ex -0.074119987 -0.108043856 0.033923868 2 -1: GGA AM05 0 4 Ec 0.040343972 0.040684154 0.000340182 2 +1: GGA AM05 0 4 Ec 0.040343972 0.040684155 0.000340182 2 1: GGA PW86 0 1 Ex -0.706663540 -0.778927683 0.072264143 2 1: GGA PW86 0 2 Ex -0.766255431 -0.693991253 0.072264178 2 1: GGA PW86 0 3 Ex -0.023250414 0.008601684 0.031852097 2 1: GGA PW86 0 4 Ex -0.057935617 -0.107883367 0.049947749 2 1: GGA B88 0 1 Ex -0.611187717 -0.740105955 0.128918239 2 1: GGA B88 0 2 Ex -0.657594234 -0.528675956 0.128918278 2 -1: GGA B88 0 3 Ex -0.018105999 -0.034029912 0.015923913 2 +1: GGA B88 0 3 Ex -0.018105999 -0.034029911 0.015923912 2 1: GGA B88 0 4 Ex -0.045116712 -0.105028116 0.059911403 2 1: GGA C09 0 1 Ex -0.683027079 -0.761684208 0.078657129 2 -1: GGA C09 0 2 Ex -0.646519460 -0.567862299 0.078657160 2 +1: GGA C09 0 2 Ex -0.646519460 -0.567862300 0.078657160 2 1: GGA C09 0 3 Ex 0.014243838 0.082649420 0.068405582 2 1: GGA C09 0 4 Ex 0.035492941 -0.032412132 0.067905072 2 -1: GGA BH 0 1 Ex -0.629508995 -0.742361164 0.112852169 2 +1: GGA BH 0 1 Ex -0.629508995 -0.742361165 0.112852169 2 1: GGA BH 0 2 Ex -0.575659151 -0.462806949 0.112852202 2 1: GGA BH 0 3 Ex 0.021010093 0.088872585 0.067862492 2 1: GGA BH 0 4 Ex 0.052353163 -0.032920267 0.085273430 2 @@ -2114,12 +2160,12 @@ 1: 2 0.027207346 0.041356974 0.048934977 -0.051651237 1: 3 -0.014279048 -0.184287664 0.056846076 0.057698292 1: 4 0.010158580 0.043352789 -0.160691567 -0.112515261 -1: GGA PW91 0 1 Ex -0.150869746 -0.198919837 0.048050091 2 +1: GGA PW91 0 1 Ex -0.150869746 -0.198919837 0.048050090 2 1: GGA PW91 0 2 Ex -0.353640786 -0.305590701 0.048050085 2 1: GGA PW91 0 3 Ex 0.188202919 0.207301600 0.019098681 2 1: GGA PW91 0 4 Ex -0.133893687 -0.143432256 0.009538569 2 -1: GGA PBE 0 1 Ex -0.264156111 -0.309026618 0.044870507 2 -1: GGA PBE 0 2 Ex -0.401821508 -0.356951006 0.044870501 2 +1: GGA PBE 0 1 Ex -0.264156111 -0.309026617 0.044870506 2 +1: GGA PBE 0 2 Ex -0.401821508 -0.356951006 0.044870502 2 1: GGA PBE 0 3 Ex 0.127774803 0.145609670 0.017834867 2 1: GGA PBE 0 4 Ex -0.090903157 -0.099810551 0.008907394 2 1: GGA RPBE 0 1 Ex -0.277886236 -0.329504450 0.051618214 2 @@ -2127,7 +2173,7 @@ 1: GGA RPBE 0 3 Ex 0.144903187 0.165420094 0.020516907 2 1: GGA RPBE 0 4 Ex -0.103088848 -0.113335751 0.010246904 2 1: GGA revPBE 0 1 Ex -0.281578849 -0.359719952 0.078141103 2 -1: GGA revPBE 0 2 Ex -0.389520430 -0.311379333 0.078141097 2 +1: GGA revPBE 0 2 Ex -0.389520430 -0.311379333 0.078141098 2 1: GGA revPBE 0 3 Ex 0.100186499 0.131245571 0.031059072 2 1: GGA revPBE 0 4 Ex -0.071275939 -0.086787996 0.015512057 2 1: GGA LYP 0 1 Ex -1.306499143 -1.420595160 0.114096017 2 @@ -2138,7 +2184,7 @@ 1: GGA LYP 0 3 Ec -0.277841933 -0.062025325 0.215816608 2 1: GGA LYP 0 4 Ex 0.352012663 0.301877907 0.050134757 2 1: GGA LYP 0 4 Ec 0.197665802 0.240725004 0.043059202 2 -1: GGA WC 0 1 Ex -0.246894048 -0.304173232 0.057279183 2 +1: GGA WC 0 1 Ex -0.246894048 -0.304173231 0.057279183 2 1: GGA WC 0 2 Ex -0.361357729 -0.304078550 0.057279179 2 1: GGA WC 0 3 Ex 0.106240018 0.129007014 0.022766997 2 1: GGA WC 0 4 Ex -0.075582609 -0.086953294 0.011370685 2 @@ -2154,9 +2200,9 @@ 1: GGA PBEGcGxLO 0 2 Ex -0.355053692 -0.303664414 0.051389278 2 1: GGA PBEGcGxLO 0 3 Ex 0.102884984 0.123310896 0.020425913 2 1: GGA PBEGcGxLO 0 4 Ex -0.073195729 -0.083397189 0.010201460 2 -1: GGA PBEGcGxHEG 0 1 Ex -0.235287479 -0.268147845 0.032860365 2 +1: GGA PBEGcGxHEG 0 1 Ex -0.235287479 -0.268147844 0.032860365 2 1: GGA PBEGcGxHEG 0 2 Ex -0.364517345 -0.331656984 0.032860361 2 -1: GGA PBEGcGxHEG 0 3 Ex 0.119945324 0.133006470 0.013061146 2 +1: GGA PBEGcGxHEG 0 3 Ex 0.119945324 0.133006469 0.013061146 2 1: GGA PBEGcGxHEG 0 4 Ex -0.085333011 -0.091856230 0.006523220 2 1: GGA PBESOL 0 1 Ex -0.244204747 -0.295594030 0.051389283 2 1: GGA PBESOL 0 2 Ex -0.355053692 -0.303664414 0.051389278 2 @@ -2173,19 +2219,19 @@ 1: GGA PW86 0 1 Ex -0.733480219 -0.790787724 0.057307505 2 1: GGA PW86 0 2 Ex -0.587765007 -0.530457505 0.057307502 2 1: GGA PW86 0 3 Ex -0.135246277 -0.113229274 0.022017003 2 -1: GGA PW86 0 4 Ex 0.096218607 0.083772277 0.012446331 2 +1: GGA PW86 0 4 Ex 0.096218607 0.083772276 0.012446331 2 1: GGA B88 0 1 Ex -1.306466985 -1.420556768 0.114089783 2 -1: GGA B88 0 2 Ex -0.773366062 -0.659276265 0.114089797 2 +1: GGA B88 0 2 Ex -0.773366062 -0.659276264 0.114089798 2 1: GGA B88 0 3 Ex -0.494800194 -0.469006232 0.025793961 2 -1: GGA B88 0 4 Ex 0.352016976 0.301883546 0.050133430 2 -1: GGA C09 0 1 Ex -0.234542378 -0.338446221 0.103903843 2 +1: GGA B88 0 4 Ex 0.352016976 0.301883545 0.050133431 2 +1: GGA C09 0 1 Ex -0.234542378 -0.338446221 0.103903842 2 1: GGA C09 0 2 Ex -0.279259849 -0.175356011 0.103903838 2 1: GGA C09 0 3 Ex 0.041504736 0.082803836 0.041299099 2 1: GGA C09 0 4 Ex -0.029527821 -0.050154129 0.020626307 2 -1: GGA BH 0 1 Ex -0.713872226 -0.784800052 0.070927826 2 +1: GGA BH 0 1 Ex -0.713872226 -0.784800051 0.070927826 2 1: GGA BH 0 2 Ex -0.557122053 -0.486194230 0.070927822 2 1: GGA BH 0 3 Ex -0.145488430 -0.118047384 0.027441046 2 -1: GGA BH 0 4 Ex 0.103505208 0.088369561 0.015135648 2 +1: GGA BH 0 4 Ex 0.103505208 0.088369560 0.015135648 2 1: 1: iSpin dens gradDens 1: 1 0.583804459 -1.395145632 1.598150252 4.255259183 @@ -2195,7 +2241,7 @@ 1: GGA PW91 0 1 Ex -0.917493591 -0.932965023 0.015471432 2 1: GGA PW91 0 2 Ex -0.724878344 -0.709406900 0.015471444 2 1: GGA PW91 0 3 Ex 0.317906206 0.321279947 0.003373742 2 -1: GGA PW91 0 4 Ex -0.072608953 -0.037316442 0.035292511 2 +1: GGA PW91 0 4 Ex -0.072608953 -0.037316443 0.035292510 2 1: GGA PBE 0 1 Ex -1.136487662 -1.142803560 0.006315898 2 1: GGA PBE 0 2 Ex -1.115006670 -1.108690758 0.006315912 2 1: GGA PBE 0 3 Ex 0.035453791 0.040152142 0.004698351 2 @@ -2215,7 +2261,7 @@ 1: GGA LYP 0 3 Ex 0.113635807 0.135987656 0.022351849 2 1: GGA LYP 0 3 Ec -0.308534242 -0.321884552 0.013350310 2 1: GGA LYP 0 4 Ex -0.025954124 0.015460429 0.041414553 2 -1: GGA LYP 0 4 Ec 0.070468421 0.077488811 0.007020390 2 +1: GGA LYP 0 4 Ec 0.070468421 0.077488811 0.007020391 2 1: GGA WC 0 1 Ex -1.134215398 -1.140294118 0.006078720 2 1: GGA WC 0 2 Ex -1.110738506 -1.104659772 0.006078734 2 1: GGA WC 0 3 Ex 0.038747969 0.043370201 0.004622232 2 @@ -2223,14 +2269,14 @@ 1: GGA PBEJsJrLO 0 1 Ex -1.135254026 -1.139441152 0.004187127 2 1: GGA PBEJsJrLO 0 2 Ex -1.111018609 -1.106831469 0.004187140 2 1: GGA PBEJsJrLO 0 3 Ex 0.039999894 0.043318188 0.003318294 2 -1: GGA PBEJsJrLO 0 4 Ex -0.009135872 0.010946494 0.020082366 2 +1: GGA PBEJsJrLO 0 4 Ex -0.009135872 0.010946495 0.020082367 2 1: GGA PBEJsJrHEG 0 1 Ex -1.084577775 -1.088933053 0.004355278 2 1: GGA PBEJsJrHEG 0 2 Ex -1.020260050 -1.015904758 0.004355291 2 -1: GGA PBEJsJrHEG 0 3 Ex 0.106154650 0.109392994 0.003238345 2 +1: GGA PBEJsJrHEG 0 3 Ex 0.106154650 0.109392994 0.003238344 2 1: GGA PBEJsJrHEG 0 4 Ex -0.024245447 -0.004290091 0.019955356 2 1: GGA PBEGcGxLO 0 1 Ex -1.133933017 -1.137210250 0.003277232 2 1: GGA PBEGcGxLO 0 2 Ex -1.107918271 -1.104641025 0.003277246 2 -1: GGA PBEGcGxLO 0 3 Ex 0.042936628 0.045697911 0.002761284 2 +1: GGA PBEGcGxLO 0 3 Ex 0.042936628 0.045697911 0.002761283 2 1: GGA PBEGcGxLO 0 4 Ex -0.009806614 0.006630102 0.016436717 2 1: GGA PBEGcGxHEG 0 1 Ex -1.084244549 -1.087738333 0.003493784 2 1: GGA PBEGcGxHEG 0 2 Ex -1.018938281 -1.015444484 0.003493797 2 @@ -2238,7 +2284,7 @@ 1: GGA PBEGcGxHEG 0 4 Ex -0.024618091 -0.008280897 0.016337195 2 1: GGA PBESOL 0 1 Ex -1.133933017 -1.137210250 0.003277232 2 1: GGA PBESOL 0 2 Ex -1.107918271 -1.104641025 0.003277246 2 -1: GGA PBESOL 0 3 Ex 0.042936628 0.045697911 0.002761284 2 +1: GGA PBESOL 0 3 Ex 0.042936628 0.045697911 0.002761283 2 1: GGA PBESOL 0 4 Ex -0.009806614 0.006630102 0.016436717 2 1: GGA AM05 0 1 Ex -1.023701110 -0.990630107 0.033071003 2 1: GGA AM05 0 1 Ec -0.081062868 -0.080183720 0.000879148 2 @@ -2247,7 +2293,7 @@ 1: GGA AM05 0 3 Ex 0.193199199 0.204323441 0.011124242 2 1: GGA AM05 0 3 Ec -0.038385505 -0.039003577 0.000618072 2 1: GGA AM05 0 4 Ex -0.044126196 -0.039285525 0.004840671 2 -1: GGA AM05 0 4 Ec 0.008767150 0.004894932 0.003872218 2 +1: GGA AM05 0 4 Ec 0.008767150 0.004894931 0.003872218 2 1: GGA PW86 0 1 Ex -1.141211848 -1.130521457 0.010690392 2 1: GGA PW86 0 2 Ex -1.121950831 -1.132641208 0.010690377 2 1: GGA PW86 0 3 Ex 0.031789784 0.039628597 0.007838813 2 @@ -2255,7 +2301,7 @@ 1: GGA B88 0 1 Ex -1.075573039 -1.033017429 0.042555610 2 1: GGA B88 0 2 Ex -1.006869403 -1.049424995 0.042555592 2 1: GGA B88 0 3 Ex 0.113393475 0.135740598 0.022347123 2 -1: GGA B88 0 4 Ex -0.025898776 0.015499131 0.041397907 2 +1: GGA B88 0 4 Ex -0.025898776 0.015499130 0.041397905 2 1: GGA C09 0 1 Ex -1.239750789 -1.242397181 0.002646392 2 1: GGA C09 0 2 Ex -1.296544516 -1.293898110 0.002646406 2 1: GGA C09 0 3 Ex -0.093736495 -0.091734771 0.002001724 2 @@ -2277,7 +2323,7 @@ 1: GGA PBE 0 1 Ex -1.217928577 -1.244850684 0.026922107 2 1: GGA PBE 0 2 Ex -1.344048964 -1.317126862 0.026922101 2 1: GGA PBE 0 3 Ex 0.092937605 0.106655807 0.013718202 2 -1: GGA PBE 0 4 Ex 0.071258436 0.077191424 0.005932987 2 +1: GGA PBE 0 4 Ex 0.071258436 0.077191423 0.005932987 2 1: GGA RPBE 0 1 Ex -1.229172948 -1.257125585 0.027952637 2 1: GGA RPBE 0 2 Ex -1.346811053 -1.318858421 0.027952632 2 1: GGA RPBE 0 3 Ex 0.086687046 0.101185503 0.014498458 2 @@ -2286,7 +2332,7 @@ 1: GGA revPBE 0 2 Ex -1.412081720 -1.384641784 0.027439936 2 1: GGA revPBE 0 3 Ex 0.000715987 0.014365878 0.013649891 2 1: GGA revPBE 0 4 Ex 0.000548971 0.007029309 0.006480337 2 -1: GGA LYP 0 1 Ex -1.103780684 -1.109188780 0.005408096 2 +1: GGA LYP 0 1 Ex -1.103780684 -1.109188779 0.005408095 2 1: GGA LYP 0 1 Ec -0.433259229 -0.459794662 0.026535433 2 1: GGA LYP 0 2 Ex -1.303713802 -1.298305706 0.005408096 2 1: GGA LYP 0 2 Ec -0.231763495 -0.205228062 0.026535433 2 @@ -2295,11 +2341,11 @@ 1: GGA LYP 0 4 Ex 0.112962874 0.189441644 0.076478770 2 1: GGA LYP 0 4 Ec -0.113845757 -0.145848619 0.032002861 2 1: GGA WC 0 1 Ex -1.214279216 -1.238739780 0.024460563 2 -1: GGA WC 0 2 Ex -1.345964122 -1.321503563 0.024460558 2 +1: GGA WC 0 2 Ex -1.345964122 -1.321503564 0.024460558 2 1: GGA WC 0 3 Ex 0.097038076 0.109388612 0.012350536 2 -1: GGA WC 0 4 Ex 0.074402408 0.079940806 0.005538399 2 +1: GGA WC 0 4 Ex 0.074402408 0.079940807 0.005538399 2 1: GGA PBEJsJrLO 0 1 Ex -1.215547434 -1.234427904 0.018880469 2 -1: GGA PBEJsJrLO 0 2 Ex -1.350009729 -1.331129264 0.018880464 2 +1: GGA PBEJsJrLO 0 2 Ex -1.350009729 -1.331129264 0.018880465 2 1: GGA PBEJsJrLO 0 3 Ex 0.099084723 0.108524467 0.009439744 2 1: GGA PBEJsJrLO 0 4 Ex 0.075971642 0.080368284 0.004396642 2 1: GGA PBEJsJrHEG 0 1 Ex -1.104815112 -1.123370513 0.018555401 2 @@ -2308,19 +2354,19 @@ 1: GGA PBEJsJrHEG 0 4 Ex 0.116521423 0.120608849 0.004087426 2 1: GGA PBEGcGxLO 0 1 Ex -1.213035425 -1.228514168 0.015478743 2 1: GGA PBEGcGxLO 0 2 Ex -1.352032263 -1.336553524 0.015478738 2 -1: GGA PBEGcGxLO 0 3 Ex 0.102426210 0.110024699 0.007598490 2 +1: GGA PBEGcGxLO 0 3 Ex 0.102426210 0.110024699 0.007598489 2 1: GGA PBEGcGxLO 0 4 Ex 0.078533674 0.082321381 0.003787707 2 1: GGA PBEGcGxHEG 0 1 Ex -1.104159714 -1.119460300 0.015300586 2 1: GGA PBEGcGxHEG 0 2 Ex -1.313556683 -1.298256103 0.015300580 2 -1: GGA PBEGcGxHEG 0 3 Ex 0.154303783 0.162034849 0.007731067 2 +1: GGA PBEGcGxHEG 0 3 Ex 0.154303783 0.162034850 0.007731067 2 1: GGA PBEGcGxHEG 0 4 Ex 0.118309982 0.121767117 0.003457135 2 1: GGA PBESOL 0 1 Ex -1.213035425 -1.228514168 0.015478743 2 1: GGA PBESOL 0 2 Ex -1.352032263 -1.336553524 0.015478738 2 -1: GGA PBESOL 0 3 Ex 0.102426210 0.110024699 0.007598490 2 +1: GGA PBESOL 0 3 Ex 0.102426210 0.110024699 0.007598489 2 1: GGA PBESOL 0 4 Ex 0.078533674 0.082321381 0.003787707 2 1: GGA AM05 0 1 Ex -0.984591766 -0.970264463 0.014327302 2 1: GGA AM05 0 1 Ec -0.136612568 -0.134704933 0.001907635 2 -1: GGA AM05 0 2 Ex -1.283367962 -1.297695264 0.014327303 2 +1: GGA AM05 0 2 Ex -1.283367962 -1.297695264 0.014327302 2 1: GGA AM05 0 2 Ec -0.082657479 -0.084565114 0.001907635 2 1: GGA AM05 0 3 Ex 0.220166975 0.174852772 0.045314203 2 1: GGA AM05 0 3 Ec -0.039759287 -0.040748089 0.000988801 2 @@ -2330,7 +2376,7 @@ 1: GGA PW86 0 2 Ex -1.337820717 -1.313254132 0.024566585 2 1: GGA PW86 0 3 Ex 0.075466873 0.071607487 0.003859386 2 1: GGA PW86 0 4 Ex 0.057863030 0.084636772 0.026773742 2 -1: GGA B88 0 1 Ex -1.103069339 -1.108459763 0.005390424 2 +1: GGA B88 0 1 Ex -1.103069339 -1.108459764 0.005390425 2 1: GGA B88 0 2 Ex -1.302431963 -1.297041545 0.005390419 2 1: GGA B88 0 3 Ex 0.146909514 0.091939416 0.054970098 2 1: GGA B88 0 4 Ex 0.112640543 0.189104600 0.076464057 2 @@ -2338,10 +2384,10 @@ 1: GGA C09 0 2 Ex -1.436978779 -1.425017263 0.011961516 2 1: GGA C09 0 3 Ex -0.004034619 0.002104613 0.006139232 2 1: GGA C09 0 4 Ex -0.003093480 -0.000515129 0.002578351 2 -1: GGA BH 0 1 Ex -1.250848256 -1.256562834 0.005714578 2 +1: GGA BH 0 1 Ex -1.250848256 -1.256562835 0.005714579 2 1: GGA BH 0 2 Ex -1.368184028 -1.362469455 0.005714573 2 1: GGA BH 0 3 Ex 0.086464257 0.073347770 0.013116488 2 -1: GGA BH 0 4 Ex 0.066295100 0.088459161 0.022164061 2 +1: GGA BH 0 4 Ex 0.066295100 0.088459160 0.022164060 2 1: 1: iSpin dens gradDens 1: 1 0.953409787 -4.112402510 -2.358329582 2.985577226 @@ -2350,42 +2396,42 @@ 1: 4 0.157220933 -4.610967490 -6.483840533 -2.062254847 1: GGA PW91 0 1 Ex -1.138943606 -0.977528634 0.161414972 2 1: GGA PW91 0 2 Ex -1.259790047 -1.421205063 0.161415016 2 -1: GGA PW91 0 3 Ex 0.000621642 -0.053632170 0.054253812 2 +1: GGA PW91 0 3 Ex 0.000621642 -0.053632230 0.054253872 2 1: GGA PW91 0 4 Ex 0.036068239 -0.233406668 0.269474907 2 1: GGA PBE 0 1 Ex -1.117998146 -0.941670922 0.176327224 2 1: GGA PBE 0 2 Ex -1.168846678 -1.345173946 0.176327268 2 1: GGA PBE 0 3 Ex 0.000261568 -0.088665724 0.088927292 2 1: GGA PBE 0 4 Ex 0.015176425 -0.278682589 0.293859014 2 1: GGA RPBE 0 1 Ex -1.067811961 -0.859640017 0.208171944 2 -1: GGA RPBE 0 2 Ex -1.350626107 -1.558798097 0.208171989 2 +1: GGA RPBE 0 2 Ex -1.350626107 -1.558798097 0.208171990 2 1: GGA RPBE 0 3 Ex 0.001454815 -0.051138818 0.052593634 2 -1: GGA RPBE 0 4 Ex 0.084409670 -0.263423343 0.347833013 2 +1: GGA RPBE 0 4 Ex 0.084409670 -0.263423342 0.347833012 2 1: GGA revPBE 0 1 Ex -1.067002697 -0.832154346 0.234848351 2 1: GGA revPBE 0 2 Ex -1.132390397 -1.367238793 0.234848396 2 -1: GGA revPBE 0 3 Ex 0.000336359 -0.189001918 0.189338277 2 -1: GGA revPBE 0 4 Ex 0.019515835 -0.370649940 0.390165775 2 -1: GGA LYP 0 1 Ex -1.094561189 -0.843550933 0.251010255 2 +1: GGA revPBE 0 3 Ex 0.000336359 -0.189001858 0.189338217 2 +1: GGA revPBE 0 4 Ex 0.019515835 -0.370649939 0.390165774 2 +1: GGA LYP 0 1 Ex -1.094561189 -0.843550933 0.251010256 2 1: GGA LYP 0 1 Ec -0.059147951 -0.044089283 0.015058667 2 1: GGA LYP 0 2 Ex -0.847257686 -1.098267942 0.251010256 2 1: GGA LYP 0 2 Ec -0.162766580 -0.177825248 0.015058667 2 -1: GGA LYP 0 3 Ex -0.001272146 -0.352573454 0.351301308 2 -1: GGA LYP 0 3 Ec 0.000533021 0.123161098 0.122628077 2 +1: GGA LYP 0 3 Ex -0.001272146 -0.352573395 0.351301249 2 +1: GGA LYP 0 3 Ec 0.000533021 0.123161096 0.122628075 2 1: GGA LYP 0 4 Ex -0.073811042 -0.488260562 0.414449520 2 1: GGA LYP 0 4 Ec 0.030926368 0.003585859 0.027340509 2 -1: GGA WC 0 1 Ex -1.162114398 -1.018001799 0.144112598 2 -1: GGA WC 0 2 Ex -1.087538193 -1.231650833 0.144112640 2 -1: GGA WC 0 3 Ex -0.000383625 -0.131360382 0.130976757 2 +1: GGA WC 0 1 Ex -1.162114398 -1.018001800 0.144112598 2 +1: GGA WC 0 2 Ex -1.087538193 -1.231650834 0.144112640 2 +1: GGA WC 0 3 Ex -0.000383625 -0.131360441 0.130976816 2 1: GGA WC 0 4 Ex -0.022258267 -0.261425085 0.239166818 2 1: GGA PBEJsJrLO 0 1 Ex -1.118056459 -0.962617716 0.155438743 2 1: GGA PBEJsJrLO 0 2 Ex -1.074940585 -1.230379370 0.155438785 2 -1: GGA PBEJsJrLO 0 3 Ex -0.000221791 -0.117983788 0.117761997 2 +1: GGA PBEJsJrLO 0 3 Ex -0.000221791 -0.117983848 0.117762057 2 1: GGA PBEJsJrLO 0 4 Ex -0.012868510 -0.271237182 0.258368672 2 1: GGA PBEJsJrHEG 0 1 Ex -1.148303939 -1.027092833 0.121211106 2 1: GGA PBEJsJrHEG 0 2 Ex -1.093037804 -1.214248950 0.121211146 2 1: GGA PBEJsJrHEG 0 3 Ex -0.000284293 -0.061107114 0.060822821 2 1: GGA PBEJsJrHEG 0 4 Ex -0.016494918 -0.218505189 0.202010271 2 1: GGA PBEGcGxLO 0 1 Ex -1.122555666 -0.978886687 0.143668980 2 -1: GGA PBEGcGxLO 0 2 Ex -1.025655339 -1.169324359 0.143669020 2 +1: GGA PBEGcGxLO 0 2 Ex -1.025655339 -1.169324360 0.143669020 2 1: GGA PBEGcGxLO 0 3 Ex -0.000498462 -0.131488159 0.130989697 2 1: GGA PBEGcGxLO 0 4 Ex -0.028921200 -0.267344626 0.238423426 2 1: GGA PBEGcGxHEG 0 1 Ex -1.147141786 -1.033640806 0.113500979 2 @@ -2393,24 +2439,24 @@ 1: GGA PBEGcGxHEG 0 3 Ex -0.000460561 -0.072496086 0.072035525 2 1: GGA PBEGcGxHEG 0 4 Ex -0.026722158 -0.215622807 0.188900649 2 1: GGA PBESOL 0 1 Ex -1.122555666 -0.978886687 0.143668980 2 -1: GGA PBESOL 0 2 Ex -1.025655339 -1.169324359 0.143669020 2 +1: GGA PBESOL 0 2 Ex -1.025655339 -1.169324360 0.143669020 2 1: GGA PBESOL 0 3 Ex -0.000498462 -0.131488159 0.130989697 2 1: GGA PBESOL 0 4 Ex -0.028921200 -0.267344626 0.238423426 2 1: GGA AM05 0 1 Ex -1.106468965 -0.974836253 0.131632712 2 1: GGA AM05 0 1 Ec -0.062912624 -0.065360136 0.002447512 2 1: GGA AM05 0 2 Ex -0.762225460 -0.893858172 0.131632712 2 1: GGA AM05 0 2 Ec -0.089841818 -0.087394307 0.002447511 2 -1: GGA AM05 0 3 Ex -0.001770812 -0.242698491 0.240927678 2 -1: GGA AM05 0 3 Ec 0.000138526 0.000022765 0.000115760 2 +1: GGA AM05 0 3 Ex -0.001770812 -0.242698506 0.240927693 2 +1: GGA AM05 0 3 Ec 0.000138526 0.000022763 0.000115762 2 1: GGA AM05 0 4 Ex -0.102744084 -0.319109001 0.216364916 2 1: GGA AM05 0 4 Ec 0.008037378 0.012139561 0.004102182 2 1: GGA PW86 0 1 Ex -1.144133499 -0.945902836 0.198230663 2 1: GGA PW86 0 2 Ex -1.076112754 -1.274343461 0.198230707 2 -1: GGA PW86 0 3 Ex -0.000349903 -0.159609646 0.159259742 2 +1: GGA PW86 0 3 Ex -0.000349903 -0.159609675 0.159259772 2 1: GGA PW86 0 4 Ex -0.020301702 -0.349642201 0.329340499 2 1: GGA B88 0 1 Ex -1.093597005 -0.842693225 0.250903780 2 -1: GGA B88 0 2 Ex -0.846752416 -1.097656241 0.250903825 2 -1: GGA B88 0 3 Ex -0.001269786 -0.352479905 0.351210119 2 +1: GGA B88 0 2 Ex -0.846752416 -1.097656242 0.250903825 2 +1: GGA B88 0 3 Ex -0.001269786 -0.352479935 0.351210149 2 1: GGA B88 0 4 Ex -0.073674074 -0.487946773 0.414272700 2 1: GGA C09 0 1 Ex -1.089344687 -0.891770013 0.197574673 2 1: GGA C09 0 2 Ex -0.755809559 -0.953384273 0.197574714 2 @@ -2418,7 +2464,7 @@ 1: GGA C09 0 4 Ex -0.099548026 -0.424600376 0.325052350 2 1: GGA BH 0 1 Ex -1.094370914 -0.930134177 0.164236737 2 1: GGA BH 0 2 Ex -1.072760524 -1.236997302 0.164236778 2 -1: GGA BH 0 3 Ex -0.000111165 -0.178266287 0.178155122 2 +1: GGA BH 0 3 Ex -0.000111165 -0.178266227 0.178155062 2 1: GGA BH 0 4 Ex -0.006449910 -0.278516513 0.272066603 2 1: 1: iSpin dens gradDens @@ -2429,15 +2475,15 @@ 1: GGA PW91 0 1 Ex -0.833617640 -0.616469041 0.217148600 2 1: GGA PW91 0 2 Ex -0.931507400 -1.148656005 0.217148605 2 1: GGA PW91 0 3 Ex 0.064280832 -0.028020547 0.092301379 2 -1: GGA PW91 0 4 Ex -0.017178700 0.256130873 0.273309573 2 +1: GGA PW91 0 4 Ex -0.017178700 0.256130875 0.273309575 2 1: GGA PBE 0 1 Ex -0.798153354 -0.570819284 0.227334070 2 1: GGA PBE 0 2 Ex -0.823875615 -1.051209690 0.227334074 2 -1: GGA PBE 0 3 Ex 0.016890923 -0.084001794 0.100892716 2 -1: GGA PBE 0 4 Ex -0.004514006 0.265667756 0.270181763 2 +1: GGA PBE 0 3 Ex 0.016890923 -0.084001794 0.100892717 2 +1: GGA PBE 0 4 Ex -0.004514006 0.265667757 0.270181764 2 1: GGA RPBE 0 1 Ex -0.792709186 -0.504572843 0.288136343 2 1: GGA RPBE 0 2 Ex -0.946869196 -1.235005544 0.288136348 2 1: GGA RPBE 0 3 Ex 0.101231566 -0.022652981 0.123884547 2 -1: GGA RPBE 0 4 Ex -0.027053581 0.330330709 0.357384289 2 +1: GGA RPBE 0 4 Ex -0.027053581 0.330330710 0.357384291 2 1: GGA revPBE 0 1 Ex -0.767943056 -0.491697294 0.276245762 2 1: GGA revPBE 0 2 Ex -0.814591423 -1.090837190 0.276245767 2 1: GGA revPBE 0 3 Ex 0.030632375 -0.095874936 0.126507311 2 @@ -2452,50 +2498,46 @@ 1: GGA LYP 0 4 Ec -0.030116819 0.122490542 0.152607361 2 1: GGA WC 0 1 Ex -0.819366093 -0.655807864 0.163558229 2 1: GGA WC 0 2 Ex -0.795178791 -0.958737025 0.163558234 2 -1: GGA WC 0 3 Ex -0.015882968 -0.091141628 0.075258659 2 +1: GGA WC 0 3 Ex -0.015882968 -0.091141627 0.075258659 2 1: GGA WC 0 4 Ex 0.004244636 0.188638630 0.184393994 2 1: GGA PBEJsJrLO 0 1 Ex -0.788502591 -0.602831547 0.185671044 2 -1: GGA PBEJsJrLO 0 2 Ex -0.770841486 -0.956512534 0.185671049 2 +1: GGA PBEJsJrLO 0 2 Ex -0.770841486 -0.956512535 0.185671049 2 1: GGA PBEJsJrLO 0 3 Ex -0.011597440 -0.096159058 0.084561618 2 -1: GGA PBEJsJrLO 0 4 Ex 0.003099352 0.215685652 0.212586300 2 +1: GGA PBEJsJrLO 0 4 Ex 0.003099352 0.215685651 0.212586299 2 1: GGA PBEJsJrHEG 0 1 Ex -0.806079406 -0.649690391 0.156389016 2 1: GGA PBEJsJrHEG 0 2 Ex -0.774417691 -0.930806711 0.156389020 2 1: GGA PBEJsJrHEG 0 3 Ex -0.020791158 -0.090181426 0.069390269 2 1: GGA PBEJsJrHEG 0 4 Ex 0.005556323 0.191482950 0.185926627 2 -1: GGA PBEGcGxLO 0 1 Ex -0.785803102 -0.622496001 0.163307100 2 +1: GGA PBEGcGxLO 0 1 Ex -0.785803102 -0.622496001 0.163307101 2 1: GGA PBEGcGxLO 0 2 Ex -0.742105206 -0.905412311 0.163307105 2 1: GGA PBEGcGxLO 0 3 Ex -0.028694903 -0.104432293 0.075737391 2 -1: GGA PBEGcGxLO 0 4 Ex 0.007668555 0.189555680 0.181887125 2 +1: GGA PBEGcGxLO 0 4 Ex 0.007668555 0.189555679 0.181887124 2 1: GGA PBEGcGxHEG 0 1 Ex -0.801787655 -0.660983547 0.140804108 2 -1: GGA PBEGcGxHEG 0 2 Ex -0.754551580 -0.895355692 0.140804112 2 +1: GGA PBEGcGxHEG 0 2 Ex -0.754551580 -0.895355692 0.140804113 2 1: GGA PBEGcGxHEG 0 3 Ex -0.031018303 -0.094310085 0.063291782 2 1: GGA PBEGcGxHEG 0 4 Ex 0.008289471 0.172632066 0.164342594 2 -1: GGA PBESOL 0 1 Ex -0.785803102 -0.622496001 0.163307100 2 +1: GGA PBESOL 0 1 Ex -0.785803102 -0.622496001 0.163307101 2 1: GGA PBESOL 0 2 Ex -0.742105206 -0.905412311 0.163307105 2 1: GGA PBESOL 0 3 Ex -0.028694903 -0.104432293 0.075737391 2 -1: GGA PBESOL 0 4 Ex 0.007668555 0.189555680 0.181887125 2 +1: GGA PBESOL 0 4 Ex 0.007668555 0.189555679 0.181887124 2 1: GGA AM05 0 1 Ex -0.741523707 -0.636663916 0.104859791 2 1: GGA AM05 0 1 Ec -0.058933146 -0.063367549 0.004434403 2 1: GGA AM05 0 2 Ex -0.562126061 -0.666985853 0.104859791 2 1: GGA AM05 0 2 Ec -0.078512984 -0.074078581 0.004434403 2 1: GGA AM05 0 3 Ex -0.117804252 -0.175633303 0.057829051 2 1: GGA AM05 0 3 Ec 0.012857405 0.014743147 0.001885741 2 -1: GGA AM05 0 4 Ex 0.031482540 0.113854917 0.082372377 2 +1: GGA AM05 0 4 Ex 0.031482540 0.113854918 0.082372377 2 1: GGA AM05 0 4 Ec -0.003436071 -0.009014159 0.005578088 2 -3: -3: funcs= VDW -3: auths= BH -3: nMesh, Ecut = 9 18 27 30.000000 -1: GGA PW86 0 1 Ex -0.800726114 -0.567576332 0.233149782 2 +1: GGA PW86 0 1 Ex -0.800726114 -0.567576331 0.233149782 2 1: GGA PW86 0 2 Ex -0.758096666 -0.991246452 0.233149787 2 1: GGA PW86 0 3 Ex -0.027993290 -0.135881124 0.107887835 2 -1: GGA PW86 0 4 Ex 0.007481053 0.268057744 0.260576691 2 +1: GGA PW86 0 4 Ex 0.007481053 0.268057744 0.260576690 2 1: GGA B88 0 1 Ex -0.744408155 -0.504583725 0.239824430 2 1: GGA B88 0 2 Ex -0.614410551 -0.854234986 0.239824435 2 1: GGA B88 0 3 Ex -0.085364947 -0.206769296 0.121404349 2 -1: GGA B88 0 4 Ex 0.022813314 0.251829829 0.229016515 2 +1: GGA B88 0 4 Ex 0.022813314 0.251829828 0.229016514 2 1: GGA C09 0 1 Ex -0.740991407 -0.578123833 0.162867574 2 -1: GGA C09 0 2 Ex -0.596315561 -0.759183139 0.162867578 2 +1: GGA C09 0 2 Ex -0.596315561 -0.759183140 0.162867579 2 1: GGA C09 0 3 Ex -0.095003643 -0.181531838 0.086528195 2 1: GGA C09 0 4 Ex 0.025389203 0.165646034 0.140256832 2 1: GGA BH 0 1 Ex -0.772481092 -0.595843381 0.176637711 2 @@ -2512,18 +2554,18 @@ 1: GGA PW91 0 2 Ex -0.137093205 -0.154723556 0.017630351 2 1: GGA PW91 0 3 Ex 0.234948937 0.285661467 0.050712530 2 1: GGA PW91 0 4 Ex 0.063840404 -0.077677987 0.141518392 2 -1: GGA PBE 0 1 Ex -0.547905131 -0.529467213 0.018437917 2 -1: GGA PBE 0 2 Ex -0.455273691 -0.473711575 0.018437884 2 +1: GGA PBE 0 1 Ex -0.547905131 -0.529467213 0.018437918 2 +1: GGA PBE 0 2 Ex -0.455273691 -0.473711575 0.018437885 2 1: GGA PBE 0 3 Ex 0.066608806 0.119572555 0.052963749 2 1: GGA PBE 0 4 Ex 0.018098967 -0.129637982 0.147736949 2 1: GGA RPBE 0 1 Ex -0.526450949 -0.503770875 0.022680074 2 -1: GGA RPBE 0 2 Ex -0.449379773 -0.472059814 0.022680040 2 -1: GGA RPBE 0 3 Ex 0.055419834 0.120572574 0.065152739 2 +1: GGA RPBE 0 2 Ex -0.449379773 -0.472059815 0.022680041 2 +1: GGA RPBE 0 3 Ex 0.055419834 0.120572573 0.065152739 2 1: GGA RPBE 0 4 Ex 0.015058696 -0.166681051 0.181739747 2 1: GGA revPBE 0 1 Ex -0.554595369 -0.533045479 0.021549890 2 -1: GGA revPBE 0 2 Ex -0.530145453 -0.551695309 0.021549856 2 +1: GGA revPBE 0 2 Ex -0.530145453 -0.551695310 0.021549857 2 1: GGA revPBE 0 3 Ex 0.017581284 0.079481117 0.061899833 2 -1: GGA revPBE 0 4 Ex 0.004777192 -0.167883204 0.172660396 2 +1: GGA revPBE 0 4 Ex 0.004777192 -0.167883203 0.172660396 2 1: GGA LYP 0 1 Ex -0.617923606 -0.571629895 0.046293712 2 1: GGA LYP 0 1 Ec -0.272605267 -0.294517084 0.021911817 2 1: GGA LYP 0 2 Ex -0.691865645 -0.738159357 0.046293712 2 @@ -2533,75 +2575,75 @@ 1: GGA LYP 0 4 Ex -0.014447304 -0.222232108 0.207784804 2 1: GGA LYP 0 4 Ec -0.043874600 -0.132006626 0.088132026 2 1: GGA WC 0 1 Ex -0.570799523 -0.557798279 0.013001244 2 -1: GGA WC 0 2 Ex -0.461631581 -0.474632793 0.013001212 2 +1: GGA WC 0 2 Ex -0.461631581 -0.474632794 0.013001213 2 1: GGA WC 0 3 Ex 0.078499765 0.115843757 0.037343992 2 -1: GGA WC 0 4 Ex 0.021329983 -0.082834872 0.104164855 2 +1: GGA WC 0 4 Ex 0.021329983 -0.082834872 0.104164854 2 1: GGA PBEJsJrLO 0 1 Ex -0.553829163 -0.539265159 0.014564004 2 -1: GGA PBEJsJrLO 0 2 Ex -0.456865191 -0.471429163 0.014563973 2 +1: GGA PBEJsJrLO 0 2 Ex -0.456865191 -0.471429164 0.014563973 2 1: GGA PBEJsJrLO 0 3 Ex 0.069724215 0.111558255 0.041834040 2 1: GGA PBEJsJrLO 0 4 Ex 0.018945487 -0.097744743 0.116690230 2 1: GGA PBEJsJrHEG 0 1 Ex -0.550475693 -0.537786807 0.012688886 2 -1: GGA PBEJsJrHEG 0 2 Ex -0.414208241 -0.426897095 0.012688854 2 +1: GGA PBEJsJrHEG 0 2 Ex -0.414208241 -0.426897096 0.012688855 2 1: GGA PBEJsJrHEG 0 3 Ex 0.097986303 0.134435710 0.036449407 2 1: GGA PBEJsJrHEG 0 4 Ex 0.026624871 -0.075047015 0.101671887 2 -1: GGA PBEGcGxLO 0 1 Ex -0.558123501 -0.545527115 0.012596386 2 -1: GGA PBEGcGxLO 0 2 Ex -0.458018722 -0.470615076 0.012596354 2 +1: GGA PBEGcGxLO 0 1 Ex -0.558123501 -0.545527116 0.012596386 2 +1: GGA PBEGcGxLO 0 2 Ex -0.458018722 -0.470615077 0.012596355 2 1: GGA PBEGcGxLO 0 3 Ex 0.071982686 0.108163524 0.036180838 2 -1: GGA PBEGcGxLO 0 4 Ex 0.019559160 -0.081361036 0.100920196 2 +1: GGA PBEGcGxLO 0 4 Ex 0.019559160 -0.081361035 0.100920195 2 1: GGA PBEGcGxHEG 0 1 Ex -0.552385207 -0.541173394 0.011211813 2 -1: GGA PBEGcGxHEG 0 2 Ex -0.414719334 -0.425931116 0.011211782 2 +1: GGA PBEGcGxHEG 0 2 Ex -0.414719334 -0.425931117 0.011211783 2 1: GGA PBEGcGxHEG 0 3 Ex 0.098991870 0.131197709 0.032205839 2 1: GGA PBEGcGxHEG 0 4 Ex 0.026898104 -0.062936240 0.089834345 2 -1: GGA PBESOL 0 1 Ex -0.558123501 -0.545527115 0.012596386 2 -1: GGA PBESOL 0 2 Ex -0.458018722 -0.470615076 0.012596354 2 +1: GGA PBESOL 0 1 Ex -0.558123501 -0.545527116 0.012596386 2 +1: GGA PBESOL 0 2 Ex -0.458018722 -0.470615077 0.012596355 2 1: GGA PBESOL 0 3 Ex 0.071982686 0.108163524 0.036180838 2 -1: GGA PBESOL 0 4 Ex 0.019559160 -0.081361036 0.100920196 2 +1: GGA PBESOL 0 4 Ex 0.019559160 -0.081361035 0.100920195 2 1: GGA AM05 0 1 Ex -0.606567487 -0.582711099 0.023856388 2 1: GGA AM05 0 1 Ec -0.056416072 -0.056796460 0.000380389 2 -1: GGA AM05 0 2 Ex -0.611875608 -0.635731997 0.023856389 2 -1: GGA AM05 0 2 Ec -0.112106871 -0.111726483 0.000380389 2 +1: GGA AM05 0 2 Ex -0.611875608 -0.635731996 0.023856388 2 +1: GGA AM05 0 2 Ec -0.112106871 -0.111726483 0.000380388 2 1: GGA AM05 0 3 Ex -0.003816929 0.037849130 0.041666059 2 1: GGA AM05 0 3 Ec -0.040045774 -0.041138498 0.001092724 2 1: GGA AM05 0 4 Ex -0.001037137 -0.093329733 0.092292596 2 1: GGA AM05 0 4 Ec -0.010881251 -0.007833171 0.003048080 2 1: GGA PW86 0 1 Ex -0.624559053 -0.600478306 0.024080748 2 -1: GGA PW86 0 2 Ex -0.706433791 -0.730514503 0.024080711 2 +1: GGA PW86 0 2 Ex -0.706433791 -0.730514503 0.024080712 2 1: GGA PW86 0 3 Ex -0.058873948 0.003679289 0.062553238 2 1: GGA PW86 0 4 Ex -0.015997249 -0.184585809 0.168588560 2 1: GGA B88 0 1 Ex -0.617801132 -0.571510458 0.046290675 2 -1: GGA B88 0 2 Ex -0.691794755 -0.738085386 0.046290631 2 +1: GGA B88 0 2 Ex -0.691794755 -0.738085387 0.046290632 2 1: GGA B88 0 3 Ex -0.053206847 0.035434464 0.088641312 2 -1: GGA B88 0 4 Ex -0.014457382 -0.222220922 0.207763539 2 +1: GGA B88 0 4 Ex -0.014457382 -0.222220921 0.207763539 2 1: GGA C09 0 1 Ex -0.579342870 -0.567801358 0.011541511 2 -1: GGA C09 0 2 Ex -0.537678381 -0.549219861 0.011541480 2 +1: GGA C09 0 2 Ex -0.537678381 -0.549219862 0.011541480 2 1: GGA C09 0 3 Ex 0.029959826 0.063114967 0.033155141 2 1: GGA C09 0 4 Ex 0.008140694 -0.084343617 0.092484311 2 1: GGA BH 0 1 Ex -0.620141409 -0.603407604 0.016733805 2 1: GGA BH 0 2 Ex -0.698768846 -0.715502618 0.016733772 2 1: GGA BH 0 3 Ex -0.056538900 -0.014992691 0.041546209 2 -1: GGA BH 0 4 Ex -0.015362769 -0.125441135 0.110078366 2 +1: GGA BH 0 4 Ex -0.015362769 -0.125441134 0.110078365 2 1: 1: iSpin dens gradDens 1: 1 0.604275099 -2.500741140 -4.069209178 -4.021472363 1: 2 0.321702273 4.378959157 -1.958242288 2.303690272 1: 3 -0.074242078 2.458062236 -1.213636652 -2.852287588 1: 4 0.070453122 -0.288434037 4.154526799 -4.322517088 -1: GGA PW91 0 1 Ex -1.038249674 -1.188650051 0.150400377 2 +1: GGA PW91 0 1 Ex -1.038249674 -1.188650050 0.150400377 2 1: GGA PW91 0 2 Ex -1.605502261 -1.455101875 0.150400386 2 1: GGA PW91 0 3 Ex -0.149037724 -0.398414384 0.249376660 2 -1: GGA PW91 0 4 Ex 0.141431560 0.180255862 0.038824302 2 +1: GGA PW91 0 4 Ex 0.141431560 0.180255862 0.038824303 2 1: GGA PBE 0 1 Ex -0.987156220 -1.095097168 0.107940949 2 1: GGA PBE 0 2 Ex -1.195557140 -1.087616182 0.107940958 2 -1: GGA PBE 0 3 Ex -0.054754442 -0.328997934 0.274243492 2 -1: GGA PBE 0 4 Ex 0.051960040 -0.020567792 0.072527833 2 +1: GGA PBE 0 3 Ex -0.054754442 -0.328997935 0.274243493 2 +1: GGA PBE 0 4 Ex 0.051960040 -0.020567793 0.072527833 2 1: GGA RPBE 0 1 Ex -0.942609276 -1.101803818 0.159194542 2 -1: GGA RPBE 0 2 Ex -1.401682797 -1.242488245 0.159194552 2 +1: GGA RPBE 0 2 Ex -1.401682797 -1.242488246 0.159194552 2 1: GGA RPBE 0 3 Ex -0.120615180 -0.475655509 0.355040329 2 -1: GGA RPBE 0 4 Ex 0.114459565 0.059573413 0.054886152 2 +1: GGA RPBE 0 4 Ex 0.114459565 0.059573414 0.054886151 2 1: GGA revPBE 0 1 Ex -0.942160603 -1.064833099 0.122672496 2 1: GGA revPBE 0 2 Ex -1.255585785 -1.132913280 0.122672505 2 1: GGA revPBE 0 3 Ex -0.082348105 -0.427877721 0.345529616 2 -1: GGA revPBE 0 4 Ex 0.078145456 -0.039959666 0.118105122 2 +1: GGA revPBE 0 4 Ex 0.078145456 -0.039959666 0.118105123 2 1: GGA LYP 0 1 Ex -0.939122773 -0.980114072 0.040991299 2 1: GGA LYP 0 1 Ec -0.091782714 -0.168404416 0.076621702 2 1: GGA LYP 0 2 Ex -0.816822957 -0.775831657 0.040991299 2 @@ -2612,40 +2654,40 @@ 1: GGA LYP 0 4 Ec 0.043288297 0.133331282 0.090042985 2 1: GGA WC 0 1 Ex -1.018705365 -1.093373906 0.074668541 2 1: GGA WC 0 2 Ex -1.176515476 -1.101846926 0.074668550 2 -1: GGA WC 0 3 Ex -0.041462411 -0.245864263 0.204401853 2 +1: GGA WC 0 3 Ex -0.041462411 -0.245864263 0.204401852 2 1: GGA WC 0 4 Ex 0.039346370 -0.026308110 0.065654480 2 1: GGA PBEJsJrLO 0 1 Ex -0.978336701 -1.061990480 0.083653779 2 1: GGA PBEJsJrLO 0 2 Ex -1.123121963 -1.039468175 0.083653787 2 1: GGA PBEJsJrLO 0 3 Ex -0.038040313 -0.269070395 0.231030082 2 -1: GGA PBEJsJrLO 0 4 Ex 0.036098919 -0.039596892 0.075695812 2 +1: GGA PBEJsJrLO 0 4 Ex 0.036098919 -0.039596892 0.075695811 2 1: GGA PBEJsJrHEG 0 1 Ex -1.004975610 -1.079256548 0.074280938 2 1: GGA PBEJsJrHEG 0 2 Ex -1.085594611 -1.011313664 0.074280947 2 1: GGA PBEJsJrHEG 0 3 Ex -0.021181521 -0.209773411 0.188591890 2 1: GGA PBEJsJrHEG 0 4 Ex 0.020100518 -0.029671043 0.049771562 2 1: GGA PBEGcGxLO 0 1 Ex -0.978470289 -1.048338511 0.069868222 2 -1: GGA PBEGcGxLO 0 2 Ex -1.079901972 -1.010033742 0.069868231 2 +1: GGA PBEGcGxLO 0 2 Ex -1.079901972 -1.010033742 0.069868230 2 1: GGA PBEGcGxLO 0 3 Ex -0.026649764 -0.233150729 0.206500965 2 -1: GGA PBEGcGxLO 0 4 Ex 0.025289689 -0.052203335 0.077493024 2 +1: GGA PBEGcGxLO 0 4 Ex 0.025289689 -0.052203336 0.077493024 2 1: GGA PBEGcGxHEG 0 1 Ex -1.000377930 -1.065751121 0.065373191 2 1: GGA PBEGcGxHEG 0 2 Ex -1.059225890 -0.993852689 0.065373200 2 1: GGA PBEGcGxHEG 0 3 Ex -0.015461483 -0.188217879 0.172756396 2 1: GGA PBEGcGxHEG 0 4 Ex 0.014672403 -0.036275595 0.050947998 2 1: GGA PBESOL 0 1 Ex -0.978470289 -1.048338511 0.069868222 2 -1: GGA PBESOL 0 2 Ex -1.079901972 -1.010033742 0.069868231 2 +1: GGA PBESOL 0 2 Ex -1.079901972 -1.010033742 0.069868230 2 1: GGA PBESOL 0 3 Ex -0.026649764 -0.233150729 0.206500965 2 -1: GGA PBESOL 0 4 Ex 0.025289689 -0.052203335 0.077493024 2 +1: GGA PBESOL 0 4 Ex 0.025289689 -0.052203336 0.077493024 2 1: GGA AM05 0 1 Ex -0.934917793 -0.935820046 0.000902253 2 1: GGA AM05 0 1 Ec -0.061424419 -0.059649911 0.001774508 2 -1: GGA AM05 0 2 Ex -0.716113769 -0.715211516 0.000902253 2 +1: GGA AM05 0 2 Ex -0.716113769 -0.715211515 0.000902254 2 1: GGA AM05 0 2 Ec -0.080607416 -0.082381923 0.001774508 2 -1: GGA AM05 0 3 Ex 0.057487713 -0.097167851 0.154655564 2 +1: GGA AM05 0 3 Ex 0.057487713 -0.097167850 0.154655563 2 1: GGA AM05 0 3 Ec -0.005040066 -0.001013127 0.004026939 2 1: GGA AM05 0 4 Ex -0.054553818 -0.215717357 0.161163539 2 1: GGA AM05 0 4 Ec 0.004782845 0.005467761 0.000684916 2 -1: GGA PW86 0 1 Ex -1.013177849 -1.093261644 0.080083795 2 +1: GGA PW86 0 1 Ex -1.013177849 -1.093261644 0.080083794 2 1: GGA PW86 0 2 Ex -1.049004709 -0.968920905 0.080083804 2 1: GGA PW86 0 3 Ex -0.009413009 -0.286137112 0.276724103 2 -1: GGA PW86 0 4 Ex 0.008932614 -0.122073861 0.131006475 2 +1: GGA PW86 0 4 Ex 0.008932614 -0.122073860 0.131006475 2 1: GGA B88 0 1 Ex -0.938501517 -0.979463321 0.040961805 2 1: GGA B88 0 2 Ex -0.816402287 -0.775440475 0.040961813 2 1: GGA B88 0 3 Ex 0.032079874 -0.284943369 0.317023242 2 @@ -2653,11 +2695,11 @@ 1: GGA C09 0 1 Ex -0.950388959 -0.989662043 0.039273084 2 1: GGA C09 0 2 Ex -1.014800800 -0.975527708 0.039273092 2 1: GGA C09 0 3 Ex -0.016923315 -0.237879262 0.220955947 2 -1: GGA C09 0 4 Ex 0.016059631 -0.138021131 0.154080762 2 +1: GGA C09 0 4 Ex 0.016059631 -0.138021132 0.154080762 2 1: GGA BH 0 1 Ex -0.932248915 -0.999089711 0.066840796 2 -1: GGA BH 0 2 Ex -1.070723247 -1.003882443 0.066840803 2 +1: GGA BH 0 2 Ex -1.070723247 -1.003882443 0.066840804 2 1: GGA BH 0 3 Ex -0.036382204 -0.280068137 0.243685933 2 -1: GGA BH 0 4 Ex 0.034525432 -0.088223550 0.122748982 2 +1: GGA BH 0 4 Ex 0.034525432 -0.088223550 0.122748983 2 1: 1: iSpin dens gradDens 1: 1 0.107843957 -0.173752956 1.612796867 1.573810434 @@ -2667,7 +2709,7 @@ 1: GGA PW91 0 1 Ex -0.483114234 -0.442941560 0.040172674 2 1: GGA PW91 0 2 Ex -0.692433449 -0.732606123 0.040172674 2 1: GGA PW91 0 3 Ex 0.091389002 0.000235592 0.091153409 2 -1: GGA PW91 0 4 Ex -0.121236894 -0.155269123 0.034032230 2 +1: GGA PW91 0 4 Ex -0.121236894 -0.155269124 0.034032230 2 1: GGA PBE 0 1 Ex -0.798029127 -0.749424913 0.048604215 2 1: GGA PBE 0 2 Ex -0.774622872 -0.823227085 0.048604212 2 1: GGA PBE 0 3 Ex -0.010219197 -0.109270573 0.099051376 2 @@ -2675,7 +2717,7 @@ 1: GGA RPBE 0 1 Ex -0.796210893 -0.732095020 0.064115874 2 1: GGA RPBE 0 2 Ex -0.730384450 -0.794500321 0.064115871 2 1: GGA RPBE 0 3 Ex -0.028739898 -0.159823539 0.131083641 2 -1: GGA RPBE 0 4 Ex 0.038126426 -0.005336084 0.043462509 2 +1: GGA RPBE 0 4 Ex 0.038126426 -0.005336084 0.043462510 2 1: GGA revPBE 0 1 Ex -0.929824886 -0.868846830 0.060978056 2 1: GGA revPBE 0 2 Ex -0.776917683 -0.837895737 0.060978054 2 1: GGA revPBE 0 3 Ex -0.066759454 -0.190673948 0.123914494 2 @@ -2699,11 +2741,11 @@ 1: GGA PBEJsJrHEG 0 1 Ex -0.717255414 -0.683830638 0.033424776 2 1: GGA PBEJsJrHEG 0 2 Ex -0.771067040 -0.804491814 0.033424774 2 1: GGA PBEJsJrHEG 0 3 Ex 0.023494215 -0.044623949 0.068118165 2 -1: GGA PBEJsJrHEG 0 4 Ex -0.031167489 -0.053660857 0.022493367 2 +1: GGA PBEJsJrHEG 0 4 Ex -0.031167489 -0.053660857 0.022493368 2 1: GGA PBEGcGxLO 0 1 Ex -0.789970647 -0.753612881 0.036357766 2 1: GGA PBEGcGxLO 0 2 Ex -0.773578424 -0.809936188 0.036357764 2 1: GGA PBEGcGxLO 0 3 Ex -0.007156863 -0.080933874 0.073777011 2 -1: GGA PBEGcGxLO 0 4 Ex 0.009494313 -0.014732773 0.024227086 2 +1: GGA PBEGcGxLO 0 4 Ex 0.009494313 -0.014732772 0.024227086 2 1: GGA PBEGcGxHEG 0 1 Ex -0.715115799 -0.684539640 0.030576159 2 1: GGA PBEGcGxHEG 0 2 Ex -0.768969150 -0.799545307 0.030576157 2 1: GGA PBEGcGxHEG 0 3 Ex 0.023512433 -0.038734114 0.062246547 2 @@ -2711,20 +2753,20 @@ 1: GGA PBESOL 0 1 Ex -0.789970647 -0.753612881 0.036357766 2 1: GGA PBESOL 0 2 Ex -0.773578424 -0.809936188 0.036357764 2 1: GGA PBESOL 0 3 Ex -0.007156863 -0.080933874 0.073777011 2 -1: GGA PBESOL 0 4 Ex 0.009494313 -0.014732773 0.024227086 2 -1: GGA AM05 0 1 Ex -0.595682704 -0.544059607 0.051623097 2 +1: GGA PBESOL 0 4 Ex 0.009494313 -0.014732772 0.024227086 2 +1: GGA AM05 0 1 Ex -0.595682704 -0.544059606 0.051623098 2 1: GGA AM05 0 1 Ec -0.092565940 -0.093228211 0.000662271 2 -1: GGA AM05 0 2 Ex -0.715534845 -0.767157943 0.051623098 2 +1: GGA AM05 0 2 Ex -0.715534845 -0.767157943 0.051623097 2 1: GGA AM05 0 2 Ec -0.056362998 -0.055700727 0.000662271 2 1: GGA AM05 0 3 Ex 0.052327578 -0.018215036 0.070542614 2 1: GGA AM05 0 3 Ec -0.015806244 -0.014453355 0.001352889 2 -1: GGA AM05 0 4 Ex -0.069417905 -0.078028864 0.008610959 2 +1: GGA AM05 0 4 Ex -0.069417905 -0.078028863 0.008610959 2 1: GGA AM05 0 4 Ec 0.020968606 0.021416705 0.000448099 2 1: GGA PW86 0 1 Ex -0.801069583 -0.741715839 0.059353744 2 1: GGA PW86 0 2 Ex -0.803180593 -0.862534334 0.059353741 2 1: GGA PW86 0 3 Ex 0.000921669 -0.104480444 0.105402113 2 -1: GGA PW86 0 4 Ex -0.001222689 -0.029437308 0.028214620 2 -1: GGA B88 0 1 Ex -0.686698022 -0.593763799 0.092934223 2 +1: GGA PW86 0 4 Ex -0.001222689 -0.029437309 0.028214620 2 +1: GGA B88 0 1 Ex -0.686698022 -0.593763798 0.092934224 2 1: GGA B88 0 2 Ex -0.737189889 -0.830124106 0.092934217 2 1: GGA B88 0 3 Ex 0.022044805 -0.114878268 0.136923074 2 1: GGA B88 0 4 Ex -0.029244698 -0.052231116 0.022986418 2 @@ -2744,35 +2786,35 @@ 1: 4 0.053026404 -2.677700925 2.823915496 -0.738108870 1: GGA PW91 0 1 Ex -0.996696094 -0.377901701 0.618794393 2 1: GGA PW91 0 2 Ex -1.015934861 -1.634729255 0.618794394 2 -1: GGA PW91 0 3 Ex -0.007904107 0.264106639 0.272010746 2 -1: GGA PW91 0 4 Ex -0.067950482 -0.011991809 0.055958673 2 +1: GGA PW91 0 3 Ex -0.007904107 0.264106654 0.272010760 2 +1: GGA PW91 0 4 Ex -0.067950482 -0.011991807 0.055958675 2 1: GGA PBE 0 1 Ex -1.009449291 -0.345868230 0.663581061 2 1: GGA PBE 0 2 Ex -1.036740493 -1.700321555 0.663581062 2 1: GGA PBE 0 3 Ex -0.011212391 0.226074316 0.237286707 2 1: GGA PBE 0 4 Ex -0.096391334 -0.030053296 0.066338037 2 1: GGA RPBE 0 1 Ex -0.969560969 -0.234464069 0.735096899 2 1: GGA RPBE 0 2 Ex -0.991801981 -1.726898881 0.735096900 2 -1: GGA RPBE 0 3 Ex -0.009137558 0.341235384 0.350372942 2 +1: GGA RPBE 0 3 Ex -0.009137558 0.341235392 0.350372949 2 1: GGA RPBE 0 4 Ex -0.078554283 -0.015246505 0.063307778 2 1: GGA revPBE 0 1 Ex -0.949092345 -0.260634544 0.688457801 2 -1: GGA revPBE 0 2 Ex -0.962535126 -1.650992928 0.688457802 2 +1: GGA revPBE 0 2 Ex -0.962535126 -1.650992929 0.688457802 2 1: GGA revPBE 0 3 Ex -0.005522869 0.367762759 0.373285628 2 -1: GGA revPBE 0 4 Ex -0.047479316 0.006560778 0.054040094 2 -1: GGA LYP 0 1 Ex -0.939310263 -0.353007253 0.586303010 2 +1: GGA revPBE 0 4 Ex -0.047479316 0.006560777 0.054040093 2 +1: GGA LYP 0 1 Ex -0.939310263 -0.353007254 0.586303009 2 1: GGA LYP 0 1 Ec -0.068494221 -0.116239149 0.047744927 2 1: GGA LYP 0 2 Ex -0.941068440 -1.527371449 0.586303009 2 1: GGA LYP 0 2 Ec -0.094064536 -0.046319608 0.047744927 2 -1: GGA LYP 0 3 Ex -0.000722334 0.378486231 0.379208565 2 +1: GGA LYP 0 3 Ex -0.000722334 0.378486209 0.379208543 2 1: GGA LYP 0 3 Ec -0.010505377 -0.006718405 0.003786972 2 1: GGA LYP 0 4 Ex -0.006209804 0.032679818 0.038889622 2 1: GGA LYP 0 4 Ec -0.090313232 -0.097512730 0.007199498 2 1: GGA WC 0 1 Ex -0.971160140 -0.541035270 0.430124870 2 1: GGA WC 0 2 Ex -0.974151418 -1.404276289 0.430124871 2 -1: GGA WC 0 3 Ex -0.001228945 0.280218296 0.281447241 2 -1: GGA WC 0 4 Ex -0.010565064 0.017587017 0.028152082 2 +1: GGA WC 0 3 Ex -0.001228945 0.280218288 0.281447233 2 +1: GGA WC 0 4 Ex -0.010565064 0.017587019 0.028152084 2 1: GGA PBEJsJrLO 0 1 Ex -0.983815848 -0.510080210 0.473735638 2 1: GGA PBEJsJrLO 0 2 Ex -0.997550882 -1.471286521 0.473735639 2 -1: GGA PBEJsJrLO 0 3 Ex -0.005642938 0.236458838 0.242101776 2 +1: GGA PBEJsJrLO 0 3 Ex -0.005642938 0.236458823 0.242101761 2 1: GGA PBEJsJrLO 0 4 Ex -0.048511538 -0.009608991 0.038902548 2 1: GGA PBEJsJrHEG 0 1 Ex -1.018740699 -0.561563367 0.457177332 2 1: GGA PBEJsJrHEG 0 2 Ex -1.040341660 -1.497518993 0.457177333 2 @@ -2780,32 +2822,32 @@ 1: GGA PBEJsJrHEG 0 4 Ex -0.076293648 -0.030511461 0.045782186 2 1: GGA PBEGcGxLO 0 1 Ex -0.975413681 -0.588095023 0.387318658 2 1: GGA PBEGcGxLO 0 2 Ex -0.983538164 -1.370856823 0.387318659 2 -1: GGA PBEGcGxLO 0 3 Ex -0.003337884 0.233758830 0.237096714 2 -1: GGA PBEGcGxLO 0 4 Ex -0.028695318 -0.001444161 0.027251157 2 +1: GGA PBEGcGxLO 0 3 Ex -0.003337884 0.233758844 0.237096729 2 +1: GGA PBEGcGxLO 0 4 Ex -0.028695318 -0.001444160 0.027251158 2 1: GGA PBEGcGxHEG 0 1 Ex -1.007910020 -0.625579253 0.382330767 2 1: GGA PBEGcGxHEG 0 2 Ex -1.024065040 -1.406395808 0.382330768 2 -1: GGA PBEGcGxHEG 0 3 Ex -0.006637172 0.159617752 0.166254924 2 +1: GGA PBEGcGxHEG 0 3 Ex -0.006637172 0.159617767 0.166254939 2 1: GGA PBEGcGxHEG 0 4 Ex -0.057058823 -0.022273346 0.034785477 2 1: GGA PBESOL 0 1 Ex -0.975413681 -0.588095023 0.387318658 2 1: GGA PBESOL 0 2 Ex -0.983538164 -1.370856823 0.387318659 2 -1: GGA PBESOL 0 3 Ex -0.003337884 0.233758830 0.237096714 2 -1: GGA PBESOL 0 4 Ex -0.028695318 -0.001444161 0.027251157 2 +1: GGA PBESOL 0 3 Ex -0.003337884 0.233758844 0.237096729 2 +1: GGA PBESOL 0 4 Ex -0.028695318 -0.001444160 0.027251158 2 1: GGA AM05 0 1 Ex -0.933891827 -0.825157628 0.108734200 2 1: GGA AM05 0 1 Ec -0.075619112 -0.106350756 0.030731644 2 -1: GGA AM05 0 2 Ex -0.922534871 -1.031269071 0.108734199 2 +1: GGA AM05 0 2 Ex -0.922534871 -1.031269071 0.108734200 2 1: GGA AM05 0 2 Ec -0.073244547 -0.042512904 0.030731644 2 1: GGA AM05 0 3 Ex 0.004665923 0.242551088 0.237885166 2 -1: GGA AM05 0 3 Ec 0.000975573 0.000175243 0.000800330 2 +1: GGA AM05 0 3 Ec 0.000975573 0.000175244 0.000800329 2 1: GGA AM05 0 4 Ex 0.040112272 0.027834011 0.012278261 2 1: GGA AM05 0 4 Ec 0.008386859 0.004129441 0.004257418 2 1: GGA PW86 0 1 Ex -1.009305050 -0.174562387 0.834742664 2 1: GGA PW86 0 2 Ex -1.042767345 -1.877510010 0.834742664 2 -1: GGA PW86 0 3 Ex -0.013747740 0.218974695 0.232722434 2 +1: GGA PW86 0 3 Ex -0.013747740 0.218974680 0.232722419 2 1: GGA PW86 0 4 Ex -0.118187364 -0.027087979 0.091099385 2 1: GGA B88 0 1 Ex -0.938698814 -0.352587399 0.586111416 2 1: GGA B88 0 2 Ex -0.940433850 -1.526545266 0.586111416 2 1: GGA B88 0 3 Ex -0.000712827 0.378342845 0.379055671 2 -1: GGA B88 0 4 Ex -0.006128069 0.032752219 0.038880288 2 +1: GGA B88 0 4 Ex -0.006128069 0.032752218 0.038880287 2 1: GGA C09 0 1 Ex -0.894903939 -0.642564365 0.252339574 2 1: GGA C09 0 2 Ex -0.875637998 -1.127977573 0.252339575 2 1: GGA C09 0 3 Ex 0.007915271 0.375635669 0.367720398 2 @@ -2821,11 +2863,11 @@ 1: 3 1.119204138 0.999889803 8.191823975 -0.815864045 1: 4 -0.341655353 2.689660708 -7.639011144 -4.926023197 1: GGA PW91 0 1 Ex -1.242549021 -1.271920054 0.029371033 2 -1: GGA PW91 0 2 Ex -1.341839573 -1.312468537 0.029371036 2 +1: GGA PW91 0 2 Ex -1.341839573 -1.312468538 0.029371035 2 1: GGA PW91 0 3 Ex -0.343973253 -0.335271891 0.008701362 2 1: GGA PW91 0 4 Ex 0.105003457 0.147394155 0.042390699 2 1: GGA PBE 0 1 Ex -1.460054636 -1.498311347 0.038256712 2 -1: GGA PBE 0 2 Ex -1.507230447 -1.468973736 0.038256712 2 +1: GGA PBE 0 2 Ex -1.507230447 -1.468973735 0.038256712 2 1: GGA PBE 0 3 Ex -0.163431637 -0.154395237 0.009036399 2 1: GGA PBE 0 4 Ex 0.049890178 0.097579519 0.047689341 2 1: GGA RPBE 0 1 Ex -1.478332130 -1.517449941 0.039117811 2 @@ -2836,7 +2878,7 @@ 1: GGA revPBE 0 2 Ex -1.628404273 -1.588647919 0.039756354 2 1: GGA revPBE 0 3 Ex -0.028683955 -0.019375794 0.009308160 2 1: GGA revPBE 0 4 Ex 0.008756246 0.058044856 0.049288610 2 -1: GGA LYP 0 1 Ex -1.294571901 -1.378601067 0.084029166 2 +1: GGA LYP 0 1 Ex -1.294571901 -1.378601068 0.084029166 2 1: GGA LYP 0 1 Ec -0.233215392 -0.239146257 0.005930865 2 1: GGA LYP 0 2 Ex -1.381894569 -1.297865403 0.084029166 2 1: GGA LYP 0 2 Ec -0.190492876 -0.184562011 0.005930865 2 @@ -2844,22 +2886,22 @@ 1: GGA LYP 0 3 Ec 0.148004042 0.151283753 0.003279711 2 1: GGA LYP 0 4 Ex 0.092346973 0.177151276 0.084804303 2 1: GGA LYP 0 4 Ec -0.045180652 -0.031632790 0.013547862 2 -1: GGA WC 0 1 Ex -1.456908331 -1.491885742 0.034977411 2 +1: GGA WC 0 1 Ex -1.456908331 -1.491885743 0.034977411 2 1: GGA WC 0 2 Ex -1.506238965 -1.471261553 0.034977412 2 1: GGA WC 0 3 Ex -0.170896609 -0.162654664 0.008241944 2 1: GGA WC 0 4 Ex 0.052168982 0.095705383 0.043536400 2 -1: GGA PBEJsJrLO 0 1 Ex -1.457108572 -1.484353986 0.027245413 2 +1: GGA PBEJsJrLO 0 1 Ex -1.457108572 -1.484353986 0.027245414 2 1: GGA PBEJsJrLO 0 2 Ex -1.507965815 -1.480720401 0.027245414 2 1: GGA PBEJsJrLO 0 3 Ex -0.176185256 -0.169794727 0.006390529 2 1: GGA PBEJsJrLO 0 4 Ex 0.053783428 0.087599249 0.033815820 2 1: GGA PBEJsJrHEG 0 1 Ex -1.365107756 -1.391472190 0.026364434 2 -1: GGA PBEJsJrHEG 0 2 Ex -1.438334533 -1.411970098 0.026364434 2 +1: GGA PBEJsJrHEG 0 2 Ex -1.438334533 -1.411970099 0.026364434 2 1: GGA PBEJsJrHEG 0 3 Ex -0.253680256 -0.247452532 0.006227724 2 1: GGA PBEJsJrHEG 0 4 Ex 0.077440044 0.110306020 0.032865976 2 1: GGA PBEGcGxLO 0 1 Ex -1.453521410 -1.476179858 0.022658448 2 1: GGA PBEGcGxLO 0 2 Ex -1.506515394 -1.483856946 0.022658449 2 1: GGA PBEGcGxLO 0 3 Ex -0.183587590 -0.178307002 0.005280588 2 -1: GGA PBEGcGxLO 0 4 Ex 0.056043112 0.084054256 0.028011144 2 +1: GGA PBEGcGxLO 0 4 Ex 0.056043112 0.084054257 0.028011145 2 1: GGA PBEGcGxHEG 0 1 Ex -1.364398513 -1.386291342 0.021892829 2 1: GGA PBEGcGxHEG 0 2 Ex -1.438993751 -1.417100922 0.021892829 2 1: GGA PBEGcGxHEG 0 3 Ex -0.258421031 -0.253266156 0.005154875 2 @@ -2867,7 +2909,7 @@ 1: GGA PBESOL 0 1 Ex -1.453521410 -1.476179858 0.022658448 2 1: GGA PBESOL 0 2 Ex -1.506515394 -1.483856946 0.022658449 2 1: GGA PBESOL 0 3 Ex -0.183587590 -0.178307002 0.005280588 2 -1: GGA PBESOL 0 4 Ex 0.056043112 0.084054256 0.028011144 2 +1: GGA PBESOL 0 4 Ex 0.056043112 0.084054257 0.028011145 2 1: GGA AM05 0 1 Ex -1.209885495 -1.240310807 0.030425313 2 1: GGA AM05 0 1 Ec -0.125014965 -0.122624187 0.002390778 2 1: GGA AM05 0 2 Ex -1.327270804 -1.296845492 0.030425312 2 @@ -2891,7 +2933,7 @@ 1: GGA BH 0 1 Ex -1.439604965 -1.470127207 0.030522242 2 1: GGA BH 0 2 Ex -1.497109477 -1.466587235 0.030522242 2 1: GGA BH 0 3 Ex -0.199213458 -0.193869759 0.005343699 2 -1: GGA BH 0 4 Ex 0.060813164 0.092749021 0.031935858 2 +1: GGA BH 0 4 Ex 0.060813164 0.092749022 0.031935858 2 1: 1: iSpin dens gradDens 1: 1 0.000527294 0.002264898 0.000139149 -0.005221197 @@ -2901,30 +2943,30 @@ 1: GGA PW91 0 1 Ex -0.107650222 -0.673287918 0.565637697 2 1: GGA PW91 0 2 Ex -0.142084623 0.423553069 0.565637692 2 1: GGA PW91 0 3 Ex -0.014347705 0.281850899 0.296198604 2 -1: GGA PW91 0 4 Ex 0.027085748 0.543536985 0.516451238 2 +1: GGA PW91 0 4 Ex 0.027085748 0.543536985 0.516451237 2 1: GGA PBE 0 1 Ex -0.176827302 -0.155426232 0.021401070 2 1: GGA PBE 0 2 Ex -0.179378683 -0.200779768 0.021401084 2 1: GGA PBE 0 3 Ex -0.001063078 -0.012113213 0.011050135 2 1: GGA PBE 0 4 Ex 0.002006890 -0.017450181 0.019457072 2 1: GGA revPBE 0 1 Ex -0.215677183 -0.165561580 0.050115603 2 1: GGA revPBE 0 2 Ex -0.217339486 -0.267455106 0.050115620 2 -1: GGA revPBE 0 3 Ex -0.000692628 -0.026616996 0.025924367 2 -1: GGA revPBE 0 4 Ex 0.001307551 -0.044281147 0.045588698 2 +1: GGA revPBE 0 3 Ex -0.000692628 -0.026616996 0.025924368 2 +1: GGA revPBE 0 4 Ex 0.001307551 -0.044281148 0.045588699 2 1: GGA LYP 0 1 Ex -0.142105246 1.851259438 1.993364685 2 1: GGA LYP 0 1 Ec -0.072177977 -0.519469885 0.447291908 2 1: GGA LYP 0 2 Ex -0.137338067 -2.130702752 1.993364685 2 1: GGA LYP 0 2 Ec -0.043658415 0.403633493 0.447291908 2 -1: GGA LYP 0 3 Ex 0.001986330 -1.182555752 1.184542082 2 -1: GGA LYP 0 3 Ec 0.011883182 0.352550267 0.340667084 2 -1: GGA LYP 0 4 Ex -0.003749814 -1.898311498 1.894561683 2 -1: GGA LYP 0 4 Ec -0.022433196 0.442346489 0.464779684 2 +1: GGA LYP 0 3 Ex 0.001986330 -1.182555750 1.184542080 2 +1: GGA LYP 0 3 Ec 0.011883182 0.352550266 0.340667084 2 +1: GGA LYP 0 4 Ex -0.003749814 -1.898311497 1.894561683 2 +1: GGA LYP 0 4 Ec -0.022433196 0.442346488 0.464779684 2 1: GGA WC 0 1 Ex -0.175583709 -0.149731941 0.025851768 2 -1: GGA WC 0 2 Ex -0.178001567 -0.203853348 0.025851782 2 -1: GGA WC 0 3 Ex -0.001007443 -0.014588485 0.013581041 2 -1: GGA WC 0 4 Ex 0.001901862 -0.021724976 0.023626838 2 +1: GGA WC 0 2 Ex -0.178001567 -0.203853348 0.025851781 2 +1: GGA WC 0 3 Ex -0.001007443 -0.014588484 0.013581041 2 +1: GGA WC 0 4 Ex 0.001901862 -0.021724975 0.023626837 2 1: GGA PBEJsJrLO 0 1 Ex -0.175133968 -0.144689776 0.030444191 2 1: GGA PBEJsJrLO 0 2 Ex -0.177106531 -0.207550736 0.030444205 2 -1: GGA PBEJsJrLO 0 3 Ex -0.000821904 -0.016565285 0.015743381 2 +1: GGA PBEJsJrLO 0 3 Ex -0.000821904 -0.016565284 0.015743381 2 1: GGA PBEJsJrLO 0 4 Ex 0.001551598 -0.026139860 0.027691459 2 1: GGA PBEJsJrHEG 0 1 Ex -0.152819201 -0.138183627 0.014635574 2 1: GGA PBEJsJrHEG 0 2 Ex -0.155262618 -0.169898204 0.014635586 2 @@ -2936,7 +2978,7 @@ 1: GGA PBEGcGxLO 0 4 Ex 0.001236496 -0.032246031 0.033482527 2 1: GGA PBEGcGxHEG 0 1 Ex -0.152234892 -0.134468662 0.017766230 2 1: GGA PBEGcGxHEG 0 2 Ex -0.154477029 -0.172243271 0.017766242 2 -1: GGA PBEGcGxHEG 0 3 Ex -0.000934226 -0.010114471 0.009180245 2 +1: GGA PBEGcGxHEG 0 3 Ex -0.000934226 -0.010114472 0.009180246 2 1: GGA PBEGcGxHEG 0 4 Ex 0.001763642 -0.014392424 0.016156066 2 1: GGA PBESOL 0 1 Ex -0.173930951 -0.137132180 0.036798771 2 1: GGA PBESOL 0 2 Ex -0.175502921 -0.212301706 0.036798785 2 @@ -2946,24 +2988,24 @@ 1: GGA AM05 0 1 Ec -0.025059137 -0.025228352 0.000169215 2 1: GGA AM05 0 2 Ex -0.113223730 -1.436769838 1.323546108 2 1: GGA AM05 0 2 Ec -0.024116650 -0.023947434 0.000169215 2 -1: GGA AM05 0 3 Ex 0.001614898 -0.783307874 0.784922772 2 +1: GGA AM05 0 3 Ex 0.001614898 -0.783307875 0.784922773 2 1: GGA AM05 0 3 Ec 0.000392704 0.000480390 0.000087686 2 1: GGA AM05 0 4 Ex -0.003048622 -1.260152522 1.257103900 2 1: GGA AM05 0 4 Ec -0.000741351 -0.000587340 0.000154011 2 1: GGA PW86 0 1 Ex -0.171632614 0.464183079 0.635815693 2 1: GGA PW86 0 2 Ex -0.168034075 -0.803849787 0.635815712 2 1: GGA PW86 0 3 Ex 0.001499395 -0.369945635 0.371445030 2 -1: GGA PW86 0 4 Ex -0.002830574 -0.603749849 0.600919275 2 +1: GGA PW86 0 4 Ex -0.002830574 -0.603749850 0.600919275 2 1: GGA B88 0 1 Ex -0.142104581 1.851252094 1.993356675 2 1: GGA B88 0 2 Ex -0.137337457 -2.130694160 1.993356703 2 -1: GGA B88 0 3 Ex 0.001986307 -1.182551641 1.184537948 2 +1: GGA B88 0 3 Ex 0.001986307 -1.182551643 1.184537950 2 1: GGA B88 0 4 Ex -0.003749771 -1.898304031 1.894554260 2 1: GGA C09 0 1 Ex -0.217870698 -0.144140976 0.073729722 2 1: GGA C09 0 2 Ex -0.214145225 -0.287874965 0.073729739 2 1: GGA C09 0 3 Ex 0.001552284 -0.031204071 0.032756356 2 -1: GGA C09 0 4 Ex -0.002930419 -0.067148559 0.064218140 2 +1: GGA C09 0 4 Ex -0.002930419 -0.067148559 0.064218141 2 1: GGA BH 0 1 Ex -0.173614213 0.438169469 0.611783683 2 -1: GGA BH 0 2 Ex -0.170624940 -0.782408642 0.611783702 2 +1: GGA BH 0 2 Ex -0.170624940 -0.782408642 0.611783701 2 1: GGA BH 0 3 Ex 0.001245534 -0.356537751 0.357783285 2 1: GGA BH 0 4 Ex -0.002351332 -0.580757712 0.578406380 2 1: @@ -2979,11 +3021,11 @@ 1: GGA PBE 0 1 Ex -0.157215237 -0.169510167 0.012294930 2 1: GGA PBE 0 2 Ex -0.151655997 -0.139361043 0.012294954 2 1: GGA PBE 0 3 Ex -0.006715608 0.003351134 0.010066742 2 -1: GGA PBE 0 4 Ex 0.001126382 0.030804465 0.029678083 2 +1: GGA PBE 0 4 Ex 0.001126382 0.030804464 0.029678083 2 1: GGA RPBE 0 1 Ex -0.176364381 -0.177013680 0.000649299 2 1: GGA RPBE 0 2 Ex -0.160393128 -0.159743803 0.000649325 2 1: GGA RPBE 0 3 Ex -0.019293407 -0.018762107 0.000531300 2 -1: GGA RPBE 0 4 Ex 0.003236005 0.004801170 0.001565166 2 +1: GGA RPBE 0 4 Ex 0.003236005 0.004801170 0.001565165 2 1: GGA revPBE 0 1 Ex -0.177530238 -0.203400427 0.025870188 2 1: GGA revPBE 0 2 Ex -0.180444051 -0.154573833 0.025870218 2 1: GGA revPBE 0 3 Ex 0.003519910 0.024703565 0.021183655 2 @@ -2994,12 +3036,12 @@ 1: GGA LYP 0 2 Ec -1.293490443 -0.918797374 0.374693069 2 1: GGA LYP 0 3 Ex 0.052997102 0.080356427 0.027359325 2 1: GGA LYP 0 3 Ec 0.787863686 0.948289305 0.160425619 2 -1: GGA LYP 0 4 Ex -0.008888988 0.232871580 0.241760569 2 -1: GGA LYP 0 4 Ec -0.132145171 -0.100316443 0.031828728 2 +1: GGA LYP 0 4 Ex -0.008888988 0.232871580 0.241760568 2 +1: GGA LYP 0 4 Ec -0.132145171 -0.100316441 0.031828730 2 1: GGA WC 0 1 Ex -0.155667063 -0.168649205 0.012982142 2 1: GGA WC 0 2 Ex -0.150891076 -0.137908909 0.012982167 2 1: GGA WC 0 3 Ex -0.005769432 0.004864180 0.010633612 2 -1: GGA WC 0 4 Ex 0.000967683 0.032329643 0.031361960 2 +1: GGA WC 0 4 Ex 0.000967683 0.032329643 0.031361959 2 1: GGA PBEJsJrLO 0 1 Ex -0.150684906 -0.166694218 0.016009312 2 1: GGA PBEJsJrLO 0 2 Ex -0.148666411 -0.132657075 0.016009337 2 1: GGA PBEJsJrLO 0 3 Ex -0.002438358 0.010670565 0.013108923 2 @@ -3015,7 +3057,7 @@ 1: GGA PBEGcGxHEG 0 1 Ex -0.136404921 -0.146171783 0.009766862 2 1: GGA PBEGcGxHEG 0 2 Ex -0.130992932 -0.121226049 0.009766884 2 1: GGA PBEGcGxHEG 0 3 Ex -0.006537727 0.001459387 0.007997114 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.001096546 0.024673930 0.023577383 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.001096546 0.024673929 0.023577383 2 1: GGA PBESOL 0 1 Ex -0.146624060 -0.164830520 0.018206461 2 1: GGA PBESOL 0 2 Ex -0.146803032 -0.128596548 0.018206485 2 1: GGA PBESOL 0 3 Ex 0.000216201 0.015125039 0.014908838 2 @@ -3026,7 +3068,7 @@ 1: GGA AM05 0 2 Ec -0.026607684 -0.026712779 0.000105095 2 1: GGA AM05 0 3 Ex 0.044593891 0.066031397 0.021437507 2 1: GGA AM05 0 3 Ec 0.004807607 0.004721557 0.000086050 2 -1: GGA AM05 0 4 Ex -0.007479552 0.154653065 0.162132617 2 +1: GGA AM05 0 4 Ex -0.007479552 0.154653066 0.162132618 2 1: GGA AM05 0 4 Ec -0.000806360 -0.001060052 0.000253691 2 1: GGA PW86 0 1 Ex -0.168746990 -0.187955051 0.019208061 2 1: GGA PW86 0 2 Ex -0.205303942 -0.186095853 0.019208089 2 @@ -3035,12 +3077,12 @@ 1: GGA B88 0 1 Ex -0.141829658 -0.109961824 0.031867834 2 1: GGA B88 0 2 Ex -0.185700659 -0.217568453 0.031867794 2 1: GGA B88 0 3 Ex 0.052996536 0.080355700 0.027359164 2 -1: GGA B88 0 4 Ex -0.008888893 0.232870210 0.241759104 2 +1: GGA B88 0 4 Ex -0.008888893 0.232870209 0.241759102 2 1: GGA C09 0 1 Ex -0.161946352 -0.204317892 0.042371541 2 1: GGA C09 0 2 Ex -0.173629459 -0.131257889 0.042371570 2 1: GGA C09 0 3 Ex 0.014113291 0.048783585 0.034670294 2 -1: GGA C09 0 4 Ex -0.002367165 0.099778560 0.102145725 2 -1: GGA BH 0 1 Ex -0.170929589 -0.188816396 0.017886808 2 +1: GGA C09 0 4 Ex -0.002367165 0.099778560 0.102145724 2 +1: GGA BH 0 1 Ex -0.170929589 -0.188816396 0.017886807 2 1: GGA BH 0 2 Ex -0.204840506 -0.186953670 0.017886836 2 1: GGA BH 0 3 Ex 0.040964673 0.064446502 0.023481830 2 1: GGA BH 0 4 Ex -0.006870838 0.088989980 0.095860818 2 @@ -3056,7 +3098,7 @@ 1: GGA PW91 0 4 Ex 0.186464645 0.156991706 0.029472939 2 1: GGA PBE 0 1 Ex -0.689171597 -0.602391780 0.086779817 2 1: GGA PBE 0 2 Ex -0.659504989 -0.746284818 0.086779829 2 -1: GGA PBE 0 3 Ex 0.016428276 0.155998785 0.139570509 2 +1: GGA PBE 0 3 Ex 0.016428276 0.155998785 0.139570508 2 1: GGA PBE 0 4 Ex 0.034263753 0.004912871 0.029350882 2 1: GGA RPBE 0 1 Ex -0.711440744 -0.578998250 0.132442494 2 1: GGA RPBE 0 2 Ex -0.639435011 -0.771877517 0.132442506 2 @@ -3085,11 +3127,11 @@ 1: GGA PBEJsJrHEG 0 1 Ex -0.629153243 -0.569556341 0.059596901 2 1: GGA PBEJsJrHEG 0 2 Ex -0.633111321 -0.692708233 0.059596912 2 1: GGA PBEJsJrHEG 0 3 Ex -0.002191838 0.093652705 0.095844543 2 -1: GGA PBEJsJrHEG 0 4 Ex -0.004571423 -0.024725129 0.020153706 2 +1: GGA PBEJsJrHEG 0 4 Ex -0.004571423 -0.024725128 0.020153705 2 1: GGA PBEGcGxLO 0 1 Ex -0.647994359 -0.571931357 0.076063002 2 1: GGA PBEGcGxLO 0 2 Ex -0.615331897 -0.691394911 0.076063013 2 1: GGA PBEGcGxLO 0 3 Ex 0.018087269 0.142347132 0.124259863 2 -1: GGA PBEGcGxLO 0 4 Ex 0.037723844 0.011074409 0.026649434 2 +1: GGA PBEGcGxLO 0 4 Ex 0.037723844 0.011074410 0.026649434 2 1: GGA PBEGcGxHEG 0 1 Ex -0.618891835 -0.560771051 0.058120784 2 1: GGA PBEGcGxHEG 0 2 Ex -0.620355704 -0.678476498 0.058120794 2 1: GGA PBEGcGxHEG 0 3 Ex -0.000810637 0.093044809 0.093855446 2 @@ -3097,30 +3139,30 @@ 1: GGA PBESOL 0 1 Ex -0.647994359 -0.571931357 0.076063002 2 1: GGA PBESOL 0 2 Ex -0.615331897 -0.691394911 0.076063013 2 1: GGA PBESOL 0 3 Ex 0.018087269 0.142347132 0.124259863 2 -1: GGA PBESOL 0 4 Ex 0.037723844 0.011074409 0.026649434 2 +1: GGA PBESOL 0 4 Ex 0.037723844 0.011074410 0.026649434 2 1: GGA AM05 0 1 Ex -0.444802181 -0.418741293 0.026060888 2 1: GGA AM05 0 1 Ec -0.066123378 -0.066892926 0.000769548 2 -1: GGA AM05 0 2 Ex -0.495081983 -0.521142871 0.026060888 2 +1: GGA AM05 0 2 Ex -0.495081983 -0.521142872 0.026060888 2 1: GGA AM05 0 2 Ec -0.053133464 -0.052363916 0.000769548 2 -1: GGA AM05 0 3 Ex -0.027843105 0.048584822 0.076427926 2 +1: GGA AM05 0 3 Ex -0.027843105 0.048584822 0.076427927 2 1: GGA AM05 0 3 Ec 0.007193337 0.005967859 0.001225478 2 1: GGA AM05 0 4 Ex -0.058071172 -0.083433543 0.025362371 2 1: GGA AM05 0 4 Ec 0.015002834 0.015257259 0.000254425 2 1: GGA PW86 0 1 Ex -0.631278205 -0.572076758 0.059201447 2 1: GGA PW86 0 2 Ex -0.648670734 -0.707872194 0.059201460 2 -1: GGA PW86 0 3 Ex -0.009631343 0.103720650 0.113351993 2 +1: GGA PW86 0 3 Ex -0.009631343 0.103720650 0.113351992 2 1: GGA PW86 0 4 Ex -0.020087679 -0.048806795 0.028719116 2 1: GGA B88 0 1 Ex -0.506789042 -0.452335152 0.054453890 2 -1: GGA B88 0 2 Ex -0.537455658 -0.591909565 0.054453906 2 +1: GGA B88 0 2 Ex -0.537455658 -0.591909565 0.054453907 2 1: GGA B88 0 3 Ex -0.016982044 0.121264092 0.138246136 2 1: GGA B88 0 4 Ex -0.035418722 -0.078129003 0.042710280 2 -1: GGA C09 0 1 Ex -0.769564736 -0.662908983 0.106655753 2 -1: GGA C09 0 2 Ex -0.629518847 -0.736174614 0.106655766 2 +1: GGA C09 0 1 Ex -0.769564736 -0.662908984 0.106655753 2 +1: GGA C09 0 2 Ex -0.629518847 -0.736174613 0.106655766 2 1: GGA C09 0 3 Ex 0.077552260 0.248129948 0.170577688 2 1: GGA C09 0 4 Ex 0.161747433 0.126134286 0.035613147 2 1: GGA BH 0 1 Ex -0.570628414 -0.451586545 0.119041869 2 1: GGA BH 0 2 Ex -0.500417443 -0.619459325 0.119041882 2 -1: GGA BH 0 3 Ex 0.038880252 0.245848124 0.206967872 2 +1: GGA BH 0 3 Ex 0.038880252 0.245848124 0.206967871 2 1: GGA BH 0 4 Ex 0.081090880 0.033392047 0.047698833 2 1: 1: iSpin dens gradDens @@ -3147,9 +3189,9 @@ 1: GGA LYP 0 1 Ex -1.262737235 -1.170755375 0.091981860 2 1: GGA LYP 0 1 Ec -0.210814784 -0.138985181 0.071829603 2 1: GGA LYP 0 2 Ex -1.512403399 -1.604385260 0.091981861 2 -1: GGA LYP 0 2 Ec -0.200786259 -0.272615862 0.071829603 2 +1: GGA LYP 0 2 Ec -0.200786259 -0.272615862 0.071829604 2 1: GGA LYP 0 3 Ex -0.133496177 -0.140163486 0.006667309 2 -1: GGA LYP 0 3 Ec 0.005362240 -0.383754618 0.389116858 2 +1: GGA LYP 0 3 Ec 0.005362240 -0.383754619 0.389116859 2 1: GGA LYP 0 4 Ex -1.114193936 -1.103089553 0.011104384 2 1: GGA LYP 0 4 Ec 0.044754653 0.099424062 0.054669409 2 1: GGA WC 0 1 Ex -0.245437607 -0.231042773 0.014394834 2 @@ -3161,7 +3203,7 @@ 1: GGA PBEJsJrLO 0 3 Ex 0.016040581 0.005588901 0.010451680 2 1: GGA PBEJsJrLO 0 4 Ex 0.133878879 0.136874513 0.002995634 2 1: GGA PBEJsJrHEG 0 1 Ex -0.227758077 -0.219185421 0.008572657 2 -1: GGA PBEJsJrHEG 0 2 Ex -0.197209574 -0.205782231 0.008572657 2 +1: GGA PBEJsJrHEG 0 2 Ex -0.197209574 -0.205782231 0.008572656 2 1: GGA PBEJsJrHEG 0 3 Ex 0.016334245 0.010576144 0.005758101 2 1: GGA PBEJsJrHEG 0 4 Ex 0.136329875 0.137980244 0.001650368 2 1: GGA PBEGcGxLO 0 1 Ex -0.227790156 -0.210621711 0.017168444 2 @@ -3188,16 +3230,16 @@ 1: GGA PW86 0 2 Ex -0.569868807 -0.597890025 0.028021217 2 1: GGA PW86 0 3 Ex -0.024597335 -0.042317037 0.017719702 2 1: GGA PW86 0 4 Ex -0.205295776 -0.200033243 0.005262532 2 -1: GGA B88 0 1 Ex -1.262724557 -1.170744239 0.091980318 2 -1: GGA B88 0 2 Ex -1.512390643 -1.604370948 0.091980306 2 -1: GGA B88 0 3 Ex -0.133496135 -0.140162389 0.006666254 2 +1: GGA B88 0 1 Ex -1.262724557 -1.170744239 0.091980319 2 +1: GGA B88 0 2 Ex -1.512390643 -1.604370949 0.091980306 2 +1: GGA B88 0 3 Ex -0.133496135 -0.140162390 0.006666255 2 1: GGA B88 0 4 Ex -1.114193586 -1.103089498 0.011104087 2 1: GGA C09 0 1 Ex -0.203331792 -0.158396493 0.044935300 2 1: GGA C09 0 2 Ex -0.184255353 -0.229190652 0.044935299 2 1: GGA C09 0 3 Ex 0.010200148 -0.019981967 0.030182114 2 1: GGA C09 0 4 Ex 0.085133094 0.093783834 0.008650740 2 1: GGA BH 0 1 Ex -0.524964364 -0.497754174 0.027210190 2 -1: GGA BH 0 2 Ex -0.568712123 -0.595922313 0.027210189 2 +1: GGA BH 0 2 Ex -0.568712123 -0.595922313 0.027210190 2 1: GGA BH 0 3 Ex -0.023391870 -0.040581746 0.017189875 2 1: GGA BH 0 4 Ex -0.195234656 -0.190126471 0.005108185 2 1: @@ -3212,16 +3254,16 @@ 1: GGA PW91 0 4 Ex 0.479871562 0.499833120 0.019961558 2 1: GGA PBE 0 1 Ex -1.057863354 -1.094297302 0.036433949 2 1: GGA PBE 0 2 Ex -1.099931156 -1.063497205 0.036433951 2 -1: GGA PBE 0 3 Ex 0.012737867 -0.059256929 0.071994796 2 +1: GGA PBE 0 3 Ex 0.012737867 -0.059256928 0.071994795 2 1: GGA PBE 0 4 Ex 0.078255345 0.099767093 0.021511748 2 1: GGA RPBE 0 1 Ex -1.050990470 -1.093160077 0.042169607 2 1: GGA RPBE 0 2 Ex -1.084070239 -1.041900630 0.042169610 2 -1: GGA RPBE 0 3 Ex 0.010016347 -0.073170481 0.083186829 2 -1: GGA RPBE 0 4 Ex 0.061535632 0.086410803 0.024875172 2 +1: GGA RPBE 0 3 Ex 0.010016347 -0.073170481 0.083186828 2 +1: GGA RPBE 0 4 Ex 0.061535632 0.086410804 0.024875172 2 1: GGA revPBE 0 1 Ex -1.198771464 -1.239364016 0.040592552 2 1: GGA revPBE 0 2 Ex -1.174805944 -1.134213388 0.040592555 2 1: GGA revPBE 0 3 Ex -0.007256610 -0.087624804 0.080368194 2 -1: GGA revPBE 0 4 Ex -0.044581127 -0.020588642 0.023992486 2 +1: GGA revPBE 0 4 Ex -0.044581127 -0.020588642 0.023992485 2 1: GGA LYP 0 1 Ex -1.071547635 -1.117736259 0.046188624 2 1: GGA LYP 0 1 Ec -0.313853243 -0.333012082 0.019158839 2 1: GGA LYP 0 2 Ex -1.112638129 -1.066449505 0.046188624 2 @@ -3232,19 +3274,19 @@ 1: GGA LYP 0 4 Ec -0.150831785 -0.151532953 0.000701168 2 1: GGA WC 0 1 Ex -1.072346026 -1.099013303 0.026667277 2 1: GGA WC 0 2 Ex -1.126786913 -1.100119633 0.026667280 2 -1: GGA WC 0 3 Ex 0.016484360 -0.036308488 0.052792848 2 -1: GGA WC 0 4 Ex 0.101271999 0.117033046 0.015761047 2 +1: GGA WC 0 3 Ex 0.016484360 -0.036308487 0.052792847 2 +1: GGA WC 0 4 Ex 0.101271999 0.117033047 0.015761047 2 1: GGA PBEJsJrLO 0 1 Ex -1.063767456 -1.091372149 0.027604693 2 1: GGA PBEJsJrLO 0 2 Ex -1.111799911 -1.084195216 0.027604695 2 1: GGA PBEJsJrLO 0 3 Ex 0.014543927 -0.040088106 0.054632033 2 1: GGA PBEJsJrLO 0 4 Ex 0.089350908 0.105663289 0.016312381 2 -1: GGA PBEJsJrHEG 0 1 Ex -0.983386570 -1.008473350 0.025086779 2 +1: GGA PBEJsJrHEG 0 1 Ex -0.983386570 -1.008473349 0.025086779 2 1: GGA PBEJsJrHEG 0 2 Ex -1.069380369 -1.044293587 0.025086782 2 1: GGA PBEJsJrHEG 0 3 Ex 0.026038384 -0.023533396 0.049571780 2 1: GGA PBEJsJrHEG 0 4 Ex 0.159967339 0.174779267 0.014811928 2 1: GGA PBEGcGxLO 0 1 Ex -1.066658168 -1.090099050 0.023440882 2 1: GGA PBEGcGxLO 0 2 Ex -1.118052047 -1.094611163 0.023440884 2 -1: GGA PBEGcGxLO 0 3 Ex 0.015561745 -0.030895769 0.046457514 2 +1: GGA PBEGcGxLO 0 3 Ex 0.015561745 -0.030895770 0.046457515 2 1: GGA PBEGcGxLO 0 4 Ex 0.095603895 0.109466511 0.013862617 2 1: GGA PBEGcGxHEG 0 1 Ex -0.985624273 -1.007260260 0.021635987 2 1: GGA PBEGcGxHEG 0 2 Ex -1.073811141 -1.052175152 0.021635989 2 @@ -3252,13 +3294,13 @@ 1: GGA PBEGcGxHEG 0 4 Ex 0.164046930 0.176826337 0.012779407 2 1: GGA PBESOL 0 1 Ex -1.066658168 -1.090099050 0.023440882 2 1: GGA PBESOL 0 2 Ex -1.118052047 -1.094611163 0.023440884 2 -1: GGA PBESOL 0 3 Ex 0.015561745 -0.030895769 0.046457514 2 +1: GGA PBESOL 0 3 Ex 0.015561745 -0.030895770 0.046457515 2 1: GGA PBESOL 0 4 Ex 0.095603895 0.109466511 0.013862617 2 1: GGA AM05 0 1 Ex -0.980491534 -0.997255740 0.016764206 2 1: GGA AM05 0 1 Ec -0.113488088 -0.112633036 0.000855052 2 1: GGA AM05 0 2 Ex -1.076989137 -1.060224931 0.016764206 2 1: GGA AM05 0 2 Ec -0.086658061 -0.087513113 0.000855052 2 -1: GGA AM05 0 3 Ex 0.029218871 -0.062082370 0.091301241 2 +1: GGA AM05 0 3 Ex 0.029218871 -0.062082370 0.091301240 2 1: GGA AM05 0 3 Ec -0.008123964 -0.006436873 0.001687091 2 1: GGA AM05 0 4 Ex 0.179506720 0.198874084 0.019367364 2 1: GGA AM05 0 4 Ec -0.049909738 -0.050414177 0.000504439 2 @@ -3270,13 +3312,13 @@ 1: GGA B88 0 2 Ex -1.111849721 -1.065682019 0.046167702 2 1: GGA B88 0 3 Ex 0.012384723 -0.169284367 0.181669090 2 1: GGA B88 0 4 Ex 0.076085797 0.118065873 0.041980076 2 -1: GGA C09 0 1 Ex -1.229609165 -1.249629218 0.020020053 2 +1: GGA C09 0 1 Ex -1.229609165 -1.249629219 0.020020054 2 1: GGA C09 0 2 Ex -1.216769695 -1.196749639 0.020020056 2 1: GGA C09 0 3 Ex -0.003887711 -0.043380695 0.039492984 2 1: GGA C09 0 4 Ex -0.023884231 -0.012074722 0.011809510 2 1: GGA BH 0 1 Ex -1.173368711 -1.197153914 0.023785204 2 1: GGA BH 0 2 Ex -1.181004782 -1.157219575 0.023785207 2 -1: GGA BH 0 3 Ex 0.002312155 -0.066287299 0.068599453 2 +1: GGA BH 0 3 Ex 0.002312155 -0.066287300 0.068599454 2 1: GGA BH 0 4 Ex 0.014204768 0.031764049 0.017559281 2 1: 1: iSpin dens gradDens @@ -3286,67 +3328,67 @@ 1: 4 -0.154745262 1.953957203 -5.034660607 -3.888737571 1: GGA PW91 0 1 Ex -1.665780435 -1.756686706 0.090906271 2 1: GGA PW91 0 2 Ex -1.177614483 -1.086708230 0.090906253 2 -1: GGA PW91 0 3 Ex 0.095104954 0.225266450 0.130161496 2 +1: GGA PW91 0 3 Ex 0.095104954 0.225266447 0.130161493 2 1: GGA PW91 0 4 Ex -0.281825906 -0.159169777 0.122656128 2 1: GGA PBE 0 1 Ex -1.218515853 -1.380791948 0.162276094 2 1: GGA PBE 0 2 Ex -1.068651132 -0.906375056 0.162276076 2 -1: GGA PBE 0 3 Ex 0.029196787 0.210566892 0.181370105 2 -1: GGA PBE 0 4 Ex -0.086519268 0.115229487 0.201748755 2 +1: GGA PBE 0 3 Ex 0.029196787 0.210566891 0.181370104 2 +1: GGA PBE 0 4 Ex -0.086519268 0.115229487 0.201748754 2 1: GGA RPBE 0 1 Ex -1.397627318 -1.566263964 0.168636647 2 1: GGA RPBE 0 2 Ex -1.092867760 -0.924231132 0.168636627 2 -1: GGA RPBE 0 3 Ex 0.059373546 0.254805174 0.195431627 2 +1: GGA RPBE 0 3 Ex 0.059373546 0.254805173 0.195431626 2 1: GGA RPBE 0 4 Ex -0.175942500 0.036060183 0.212002684 2 1: GGA revPBE 0 1 Ex -1.294890969 -1.488472552 0.193581582 2 1: GGA revPBE 0 2 Ex -1.074332967 -0.880751405 0.193581562 2 -1: GGA revPBE 0 3 Ex 0.042969319 0.252885461 0.209916141 2 +1: GGA revPBE 0 3 Ex 0.042969319 0.252885460 0.209916141 2 1: GGA revPBE 0 4 Ex -0.127331614 0.111163249 0.238494863 2 1: GGA LYP 0 1 Ex -0.863844163 -1.119812533 0.255968370 2 1: GGA LYP 0 1 Ec -0.253251010 -0.231216198 0.022034813 2 1: GGA LYP 0 2 Ex -0.996344646 -0.740376275 0.255968370 2 1: GGA LYP 0 2 Ec -0.113415508 -0.135450320 0.022034813 2 -1: GGA LYP 0 3 Ex -0.025813870 0.219727557 0.245541427 2 +1: GGA LYP 0 3 Ex -0.025813870 0.219727558 0.245541428 2 1: GGA LYP 0 3 Ec 0.027242885 0.027406344 0.000163458 2 1: GGA LYP 0 4 Ex 0.076494619 0.381043371 0.304548752 2 1: GGA LYP 0 4 Ec -0.080729242 -0.099757929 0.019028687 2 -1: GGA WC 0 1 Ex -1.209330901 -1.335326543 0.125995642 2 +1: GGA WC 0 1 Ex -1.209330901 -1.335326544 0.125995643 2 1: GGA WC 0 2 Ex -1.093288063 -0.967292439 0.125995624 2 1: GGA WC 0 3 Ex 0.022607576 0.161364832 0.138757256 2 1: GGA WC 0 4 Ex -0.066993361 0.088953594 0.155946955 2 1: GGA PBEJsJrLO 0 1 Ex -1.159767487 -1.289668575 0.129901089 2 1: GGA PBEJsJrLO 0 2 Ex -1.069583293 -0.939682222 0.129901070 2 -1: GGA PBEJsJrLO 0 3 Ex 0.017569770 0.159205931 0.141636161 2 -1: GGA PBEJsJrLO 0 4 Ex -0.052064758 0.108236130 0.160300887 2 +1: GGA PBEJsJrLO 0 3 Ex 0.017569770 0.159205928 0.141636158 2 +1: GGA PBEJsJrLO 0 4 Ex -0.052064758 0.108236129 0.160300887 2 1: GGA PBEJsJrHEG 0 1 Ex -1.113167924 -1.224855984 0.111688060 2 -1: GGA PBEJsJrHEG 0 2 Ex -1.066066288 -0.954378244 0.111688043 2 -1: GGA PBEJsJrHEG 0 3 Ex 0.009176386 0.134033209 0.124856823 2 +1: GGA PBEJsJrHEG 0 2 Ex -1.066066288 -0.954378245 0.111688043 2 +1: GGA PBEJsJrHEG 0 3 Ex 0.009176386 0.134033208 0.124856822 2 1: GGA PBEJsJrHEG 0 4 Ex -0.027192518 0.111672130 0.138864648 2 1: GGA PBEGcGxLO 0 1 Ex -1.123170186 -1.238615490 0.115445304 2 1: GGA PBEGcGxLO 0 2 Ex -1.068682229 -0.953236942 0.115445287 2 -1: GGA PBEGcGxLO 0 3 Ex 0.010615396 0.134214135 0.123598739 2 +1: GGA PBEGcGxLO 0 3 Ex 0.010615396 0.134214133 0.123598738 2 1: GGA PBEGcGxLO 0 4 Ex -0.031456757 0.110237399 0.141694156 2 1: GGA PBEGcGxHEG 0 1 Ex -1.092090300 -1.190926644 0.098836344 2 -1: GGA PBEGcGxHEG 0 2 Ex -1.066666302 -0.967829975 0.098836327 2 -1: GGA PBEGcGxHEG 0 3 Ex 0.004953127 0.114105061 0.109151933 2 +1: GGA PBEGcGxHEG 0 2 Ex -1.066666302 -0.967829976 0.098836327 2 +1: GGA PBEGcGxHEG 0 3 Ex 0.004953127 0.114105058 0.109151930 2 1: GGA PBEGcGxHEG 0 4 Ex -0.014677675 0.107756623 0.122434298 2 1: GGA PBESOL 0 1 Ex -1.123170186 -1.238615490 0.115445304 2 1: GGA PBESOL 0 2 Ex -1.068682229 -0.953236942 0.115445287 2 -1: GGA PBESOL 0 3 Ex 0.010615396 0.134214135 0.123598739 2 +1: GGA PBESOL 0 3 Ex 0.010615396 0.134214133 0.123598738 2 1: GGA PBESOL 0 4 Ex -0.031456757 0.110237399 0.141694156 2 -1: GGA AM05 0 1 Ex -0.774045081 -0.885458176 0.111413095 2 +1: GGA AM05 0 1 Ex -0.774045081 -0.885458175 0.111413095 2 1: GGA AM05 0 1 Ec -0.082798175 -0.076898025 0.005900150 2 -1: GGA AM05 0 2 Ex -1.008120349 -0.896707254 0.111413095 2 +1: GGA AM05 0 2 Ex -1.008120349 -0.896707255 0.111413095 2 1: GGA AM05 0 2 Ec -0.068136885 -0.074037035 0.005900150 2 -1: GGA AM05 0 3 Ex -0.045602766 0.048900585 0.094503351 2 +1: GGA AM05 0 3 Ex -0.045602766 0.048900587 0.094503353 2 1: GGA AM05 0 3 Ec 0.002856326 -0.003975501 0.006831827 2 1: GGA AM05 0 4 Ex 0.135135345 0.263518777 0.128383432 2 1: GGA AM05 0 4 Ec -0.008464194 -0.015879647 0.007415453 2 1: GGA PW86 0 1 Ex -1.066620130 -1.301644843 0.235024713 2 1: GGA PW86 0 2 Ex -1.009992828 -0.774968135 0.235024693 2 -1: GGA PW86 0 3 Ex 0.011032185 0.261669443 0.250637258 2 +1: GGA PW86 0 3 Ex 0.011032185 0.261669441 0.250637256 2 1: GGA PW86 0 4 Ex -0.032691835 0.255437724 0.288129559 2 1: GGA B88 0 1 Ex -0.863366688 -1.119247290 0.255880602 2 1: GGA B88 0 2 Ex -0.995680782 -0.739800201 0.255880581 2 -1: GGA B88 0 3 Ex -0.025777557 0.219674430 0.245451987 2 +1: GGA B88 0 3 Ex -0.025777557 0.219674428 0.245451985 2 1: GGA B88 0 4 Ex 0.076387013 0.380829556 0.304442542 2 1: GGA C09 0 1 Ex -1.136146237 -1.267915024 0.131768787 2 1: GGA C09 0 2 Ex -1.076184699 -0.944415931 0.131768767 2 @@ -3354,7 +3396,7 @@ 1: GGA C09 0 4 Ex -0.034616742 0.122652385 0.157269127 2 1: GGA BH 0 1 Ex -1.105824030 -1.234500979 0.128676949 2 1: GGA BH 0 2 Ex -1.066137590 -0.937460660 0.128676930 2 -1: GGA BH 0 3 Ex 0.007731750 0.135726758 0.127995008 2 +1: GGA BH 0 3 Ex 0.007731750 0.135726757 0.127995007 2 1: GGA BH 0 4 Ex -0.022911608 0.131725736 0.154637344 2 1: 1: iSpin dens gradDens @@ -3364,7 +3406,7 @@ 1: 4 -0.121690566 -8.299458434 -5.002063811 1.266576824 1: GGA PW91 0 1 Ex -0.931258491 -0.804007936 0.127250555 2 1: GGA PW91 0 2 Ex -1.362544995 -1.489795537 0.127250542 2 -1: GGA PW91 0 3 Ex -0.078162428 0.331774952 0.409937380 2 +1: GGA PW91 0 3 Ex -0.078162428 0.331774951 0.409937379 2 1: GGA PW91 0 4 Ex 0.056466391 0.137948101 0.081481710 2 1: GGA PBE 0 1 Ex -0.953146068 -0.836211976 0.116934092 2 1: GGA PBE 0 2 Ex -1.364472804 -1.481406882 0.116934078 2 @@ -3372,9 +3414,9 @@ 1: GGA PBE 0 4 Ex 0.053853149 0.132255035 0.078401886 2 1: GGA RPBE 0 1 Ex -0.864712493 -0.734551467 0.130161026 2 1: GGA RPBE 0 2 Ex -1.358884455 -1.489045467 0.130161012 2 -1: GGA RPBE 0 3 Ex -0.089559214 0.374736147 0.464295360 2 -1: GGA RPBE 0 4 Ex 0.064699700 0.210310325 0.145610625 2 -1: GGA revPBE 0 1 Ex -0.863768077 -0.735477071 0.128291007 2 +1: GGA RPBE 0 3 Ex -0.089559214 0.374736146 0.464295359 2 +1: GGA RPBE 0 4 Ex 0.064699700 0.210310327 0.145610627 2 +1: GGA revPBE 0 1 Ex -0.863768077 -0.735477071 0.128291006 2 1: GGA revPBE 0 2 Ex -1.359294926 -1.487585919 0.128290993 2 1: GGA revPBE 0 3 Ex -0.089804761 0.364926892 0.454731653 2 1: GGA revPBE 0 4 Ex 0.064877089 0.204390893 0.139513804 2 @@ -3384,32 +3426,32 @@ 1: GGA LYP 0 2 Ec -0.035817283 -0.054190436 0.018373153 2 1: GGA LYP 0 3 Ex -0.087900006 0.358734346 0.446634353 2 1: GGA LYP 0 3 Ec 0.015488348 0.037360693 0.021872345 2 -1: GGA LYP 0 4 Ex 0.063501049 0.176278588 0.112777540 2 +1: GGA LYP 0 4 Ex 0.063501049 0.176278587 0.112777539 2 1: GGA LYP 0 4 Ec -0.011189150 -0.051079264 0.039890115 2 -1: GGA WC 0 1 Ex -0.897072577 -0.788700803 0.108371774 2 -1: GGA WC 0 2 Ex -1.365979036 -1.474350796 0.108371760 2 -1: GGA WC 0 3 Ex -0.084980325 0.271980367 0.356960691 2 -1: GGA WC 0 4 Ex 0.061391802 0.141639063 0.080247262 2 -1: GGA PBEJsJrLO 0 1 Ex -0.912659716 -0.825376842 0.087282874 2 -1: GGA PBEJsJrLO 0 2 Ex -1.371888845 -1.459171704 0.087282860 2 -1: GGA PBEJsJrLO 0 3 Ex -0.083226494 0.222363017 0.305589511 2 -1: GGA PBEJsJrLO 0 4 Ex 0.060124793 0.149800369 0.089675576 2 -1: GGA PBEJsJrHEG 0 1 Ex -0.964864754 -0.884324302 0.080540451 2 -1: GGA PBEJsJrHEG 0 2 Ex -1.374943001 -1.455483438 0.080540438 2 +1: GGA WC 0 1 Ex -0.897072577 -0.788700804 0.108371774 2 +1: GGA WC 0 2 Ex -1.365979036 -1.474350797 0.108371761 2 +1: GGA WC 0 3 Ex -0.084980325 0.271980366 0.356960691 2 +1: GGA WC 0 4 Ex 0.061391802 0.141639064 0.080247262 2 +1: GGA PBEJsJrLO 0 1 Ex -0.912659716 -0.825376843 0.087282873 2 +1: GGA PBEJsJrLO 0 2 Ex -1.371888845 -1.459171705 0.087282860 2 +1: GGA PBEJsJrLO 0 3 Ex -0.083226494 0.222363017 0.305589510 2 +1: GGA PBEJsJrLO 0 4 Ex 0.060124793 0.149800370 0.089675577 2 +1: GGA PBEJsJrHEG 0 1 Ex -0.964864754 -0.884324303 0.080540451 2 +1: GGA PBEJsJrHEG 0 2 Ex -1.374943001 -1.455483439 0.080540438 2 1: GGA PBEJsJrHEG 0 3 Ex -0.074318837 0.186662799 0.260981636 2 1: GGA PBEJsJrHEG 0 4 Ex 0.053689690 0.107366827 0.053677137 2 -1: GGA PBEGcGxLO 0 1 Ex -0.901149359 -0.827021352 0.074128006 2 +1: GGA PBEGcGxLO 0 1 Ex -0.901149359 -0.827021353 0.074128006 2 1: GGA PBEGcGxLO 0 2 Ex -1.375318817 -1.449446810 0.074127993 2 1: GGA PBEGcGxLO 0 3 Ex -0.085934143 0.183401278 0.269335421 2 -1: GGA PBEGcGxLO 0 4 Ex 0.062080862 0.151810464 0.089729602 2 -1: GGA PBEGcGxHEG 0 1 Ex -0.947280285 -0.878595495 0.068684790 2 +1: GGA PBEGcGxLO 0 4 Ex 0.062080862 0.151810465 0.089729603 2 +1: GGA PBEGcGxHEG 0 1 Ex -0.947280285 -0.878595496 0.068684789 2 1: GGA PBEGcGxHEG 0 2 Ex -1.377877435 -1.446562212 0.068684777 2 1: GGA PBEGcGxHEG 0 3 Ex -0.078037495 0.154342658 0.232380153 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.056376137 0.115738637 0.059362500 2 -1: GGA PBESOL 0 1 Ex -0.901149359 -0.827021352 0.074128006 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.056376137 0.115738636 0.059362499 2 +1: GGA PBESOL 0 1 Ex -0.901149359 -0.827021353 0.074128006 2 1: GGA PBESOL 0 2 Ex -1.375318817 -1.449446810 0.074127993 2 1: GGA PBESOL 0 3 Ex -0.085934143 0.183401278 0.269335421 2 -1: GGA PBESOL 0 4 Ex 0.062080862 0.151810464 0.089729602 2 +1: GGA PBESOL 0 4 Ex 0.062080862 0.151810465 0.089729603 2 1: GGA AM05 0 1 Ex -0.848553718 -0.827630908 0.020922810 2 1: GGA AM05 0 1 Ec -0.107174657 -0.116444198 0.009269541 2 1: GGA AM05 0 2 Ex -1.390522842 -1.411445652 0.020922810 2 @@ -3418,21 +3460,21 @@ 1: GGA AM05 0 3 Ec 0.006857818 -0.014586824 0.021444642 2 1: GGA AM05 0 4 Ex 0.070957566 0.177872677 0.106915111 2 1: GGA AM05 0 4 Ec -0.004954250 0.000761518 0.005715768 2 -1: GGA PW86 0 1 Ex -1.003132451 -0.875517936 0.127614516 2 +1: GGA PW86 0 1 Ex -1.003132451 -0.875517936 0.127614515 2 1: GGA PW86 0 2 Ex -1.351446158 -1.479060660 0.127614502 2 1: GGA PW86 0 3 Ex -0.063125196 0.330727830 0.393853026 2 1: GGA PW86 0 4 Ex 0.045603138 0.103430467 0.057827329 2 1: GGA B88 0 1 Ex -0.875703545 -0.743426936 0.132276609 2 -1: GGA B88 0 2 Ex -1.359816324 -1.492092919 0.132276595 2 +1: GGA B88 0 2 Ex -1.359816324 -1.492092920 0.132276596 2 1: GGA B88 0 3 Ex -0.087736179 0.358671110 0.446407289 2 -1: GGA B88 0 4 Ex 0.063382696 0.176152793 0.112770097 2 -1: GGA C09 0 1 Ex -0.808993768 -0.742571384 0.066422384 2 -1: GGA C09 0 2 Ex -1.375345706 -1.441768076 0.066422370 2 +1: GGA B88 0 4 Ex 0.063382696 0.176152792 0.112770096 2 +1: GGA C09 0 1 Ex -0.808993768 -0.742571384 0.066422383 2 +1: GGA C09 0 2 Ex -1.375345706 -1.441768077 0.066422371 2 1: GGA C09 0 3 Ex -0.102640454 0.178280709 0.280921163 2 1: GGA C09 0 4 Ex 0.074149897 0.209344336 0.135194438 2 -1: GGA BH 0 1 Ex -0.718784573 -0.643378840 0.075405733 2 +1: GGA BH 0 1 Ex -0.718784573 -0.643378841 0.075405732 2 1: GGA BH 0 2 Ex -1.370662366 -1.446068086 0.075405720 2 -1: GGA BH 0 3 Ex -0.118140379 0.223528844 0.341669223 2 +1: GGA BH 0 3 Ex -0.118140379 0.223528845 0.341669224 2 1: GGA BH 0 4 Ex 0.085347411 0.270323980 0.184976569 2 1: 1: iSpin dens gradDens @@ -3443,7 +3485,7 @@ 1: GGA PW91 0 1 Ex -0.883408966 -1.010839277 0.127430311 2 1: GGA PW91 0 2 Ex -0.818971287 -0.691540979 0.127430307 2 1: GGA PW91 0 3 Ex -0.075777018 -0.139442947 0.063665929 2 -1: GGA PW91 0 4 Ex -0.048638216 0.134963728 0.183601944 2 +1: GGA PW91 0 4 Ex -0.048638216 0.134963727 0.183601944 2 1: GGA PBE 0 1 Ex -0.624497347 -0.564143567 0.060353780 2 1: GGA PBE 0 2 Ex -0.634058624 -0.694412405 0.060353781 2 1: GGA PBE 0 3 Ex 0.011243810 -0.057760031 0.069003841 2 @@ -3451,67 +3493,67 @@ 1: GGA RPBE 0 1 Ex -0.710782881 -0.686404091 0.024378790 2 1: GGA RPBE 0 2 Ex -0.742907104 -0.767285895 0.024378792 2 1: GGA RPBE 0 3 Ex 0.037777241 0.000677410 0.037099831 2 -1: GGA RPBE 0 4 Ex 0.024247690 0.065899271 0.041651581 2 +1: GGA RPBE 0 4 Ex 0.024247690 0.065899270 0.041651580 2 1: GGA revPBE 0 1 Ex -0.682628221 -0.562562240 0.120065980 2 1: GGA revPBE 0 2 Ex -0.663680060 -0.783746041 0.120065981 2 -1: GGA revPBE 0 3 Ex -0.022282540 -0.154420728 0.132138188 2 -1: GGA revPBE 0 4 Ex -0.014302265 0.112031557 0.126333822 2 +1: GGA revPBE 0 3 Ex -0.022282540 -0.154420727 0.132138188 2 +1: GGA revPBE 0 4 Ex -0.014302265 0.112031558 0.126333823 2 1: GGA LYP 0 1 Ex -0.417011701 -0.050161240 0.366850461 2 -1: GGA LYP 0 1 Ec -0.186402991 -0.201023201 0.014620209 2 +1: GGA LYP 0 1 Ec -0.186402991 -0.201023201 0.014620210 2 1: GGA LYP 0 2 Ex -0.427774830 -0.794625291 0.366850461 2 1: GGA LYP 0 2 Ec -0.189854800 -0.175234590 0.014620209 2 -1: GGA LYP 0 3 Ex 0.012657157 -0.201427471 0.214084628 2 +1: GGA LYP 0 3 Ex 0.012657157 -0.201427471 0.214084627 2 1: GGA LYP 0 3 Ec 0.004059236 -0.288680487 0.292739723 2 1: GGA LYP 0 4 Ex 0.008124119 0.098653725 0.090529606 2 -1: GGA LYP 0 4 Ec 0.002605460 0.468370683 0.465765222 2 +1: GGA LYP 0 4 Ec 0.002605460 0.468370682 0.465765222 2 1: GGA WC 0 1 Ex -0.610625431 -0.540613515 0.070011916 2 1: GGA WC 0 2 Ex -0.610507917 -0.680519834 0.070011917 2 1: GGA WC 0 3 Ex -0.000138193 -0.083477500 0.083339307 2 -1: GGA WC 0 4 Ex -0.000088701 0.083374514 0.083463214 2 +1: GGA WC 0 4 Ex -0.000088701 0.083374513 0.083463214 2 1: GGA PBEJsJrLO 0 1 Ex -0.591288759 -0.516311251 0.074977508 2 1: GGA PBEJsJrLO 0 2 Ex -0.591474279 -0.666451788 0.074977509 2 1: GGA PBEJsJrLO 0 3 Ex 0.000218166 -0.082854915 0.083073082 2 1: GGA PBEJsJrLO 0 4 Ex 0.000140032 0.079899176 0.079759144 2 -1: GGA PBEJsJrHEG 0 1 Ex -0.556509652 -0.515181547 0.041328105 2 +1: GGA PBEJsJrHEG 0 1 Ex -0.556509652 -0.515181548 0.041328105 2 1: GGA PBEJsJrHEG 0 2 Ex -0.572814122 -0.614142228 0.041328106 2 1: GGA PBEJsJrHEG 0 3 Ex 0.019173628 -0.028091408 0.047265037 2 1: GGA PBEJsJrHEG 0 4 Ex 0.012306780 0.058567939 0.046261159 2 1: GGA PBEGcGxLO 0 1 Ex -0.571090556 -0.488252411 0.082838145 2 1: GGA PBEGcGxLO 0 2 Ex -0.566858785 -0.649696930 0.082838145 2 1: GGA PBEGcGxLO 0 3 Ex -0.004976451 -0.094731747 0.089755295 2 -1: GGA PBEGcGxLO 0 4 Ex -0.003194184 0.081768640 0.084962824 2 +1: GGA PBEGcGxLO 0 4 Ex -0.003194184 0.081768640 0.084962823 2 1: GGA PBEGcGxHEG 0 1 Ex -0.544495908 -0.497698120 0.046797788 2 1: GGA PBEGcGxHEG 0 2 Ex -0.557184824 -0.603982613 0.046797789 2 1: GGA PBEGcGxHEG 0 3 Ex 0.014921832 -0.037761055 0.052682888 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.009577723 0.060656530 0.051078806 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.009577723 0.060656529 0.051078806 2 1: GGA PBESOL 0 1 Ex -0.571090556 -0.488252411 0.082838145 2 1: GGA PBESOL 0 2 Ex -0.566858785 -0.649696930 0.082838145 2 1: GGA PBESOL 0 3 Ex -0.004976451 -0.094731747 0.089755295 2 -1: GGA PBESOL 0 4 Ex -0.003194184 0.081768640 0.084962824 2 +1: GGA PBESOL 0 4 Ex -0.003194184 0.081768640 0.084962823 2 1: GGA AM05 0 1 Ex -0.355517532 -0.109456574 0.246060958 2 1: GGA AM05 0 1 Ec -0.052709324 -0.053005160 0.000295837 2 -1: GGA AM05 0 2 Ex -0.370018450 -0.616079408 0.246060958 2 +1: GGA AM05 0 2 Ex -0.370018450 -0.616079409 0.246060958 2 1: GGA AM05 0 2 Ec -0.046623830 -0.046327993 0.000295837 2 -1: GGA AM05 0 3 Ex 0.017052699 -0.124892826 0.141945525 2 +1: GGA AM05 0 3 Ex 0.017052699 -0.124892825 0.141945524 2 1: GGA AM05 0 3 Ec -0.007156381 -0.006813200 0.000343181 2 -1: GGA AM05 0 4 Ex 0.010945441 0.069097451 0.058152010 2 +1: GGA AM05 0 4 Ex 0.010945441 0.069097452 0.058152011 2 1: GGA AM05 0 4 Ec -0.004593393 -0.004932091 0.000338699 2 1: GGA PW86 0 1 Ex -0.541513776 -0.380577607 0.160936169 2 1: GGA PW86 0 2 Ex -0.557135520 -0.718071689 0.160936169 2 -1: GGA PW86 0 3 Ex 0.018370760 -0.091127441 0.109498202 2 +1: GGA PW86 0 3 Ex 0.018370760 -0.091127441 0.109498201 2 1: GGA PW86 0 4 Ex 0.011791451 0.075779635 0.063988184 2 1: GGA B88 0 1 Ex -0.416960685 -0.050133498 0.366827187 2 1: GGA B88 0 2 Ex -0.427716008 -0.794543192 0.366827184 2 -1: GGA B88 0 3 Ex 0.012647977 -0.201418423 0.214066400 2 -1: GGA B88 0 4 Ex 0.008118227 0.098634871 0.090516644 2 -1: GGA C09 0 1 Ex -0.640060181 -0.459500686 0.180559496 2 +1: GGA B88 0 3 Ex 0.012647977 -0.201418422 0.214066400 2 +1: GGA B88 0 4 Ex 0.008118227 0.098634872 0.090516645 2 +1: GGA C09 0 1 Ex -0.640060181 -0.459500686 0.180559495 2 1: GGA C09 0 2 Ex -0.533342554 -0.713902049 0.180559495 2 1: GGA C09 0 3 Ex -0.125497127 -0.366626590 0.241129464 2 1: GGA C09 0 4 Ex -0.080551551 0.175515712 0.256067263 2 1: GGA BH 0 1 Ex -0.555708994 -0.398736271 0.156972723 2 1: GGA BH 0 2 Ex -0.570991317 -0.727964040 0.156972723 2 1: GGA BH 0 3 Ex 0.017971611 -0.091229043 0.109200654 2 -1: GGA BH 0 4 Ex 0.011535253 0.077685325 0.066150072 2 +1: GGA BH 0 4 Ex 0.011535253 0.077685326 0.066150073 2 1: 1: iSpin dens gradDens 1: 1 0.114809906 -0.076526103 0.411883642 -0.326220189 @@ -3520,17 +3562,17 @@ 1: 4 0.007324747 0.867563760 -0.549408321 0.705307902 1: GGA PW91 0 1 Ex -0.590266368 -0.623814709 0.033548341 2 1: GGA PW91 0 2 Ex -1.136906978 -1.103358640 0.033548338 2 -1: GGA PW91 0 3 Ex 0.104664881 -0.522181137 0.626846018 2 -1: GGA PW91 0 4 Ex 0.103591577 0.825447542 0.721855965 2 +1: GGA PW91 0 3 Ex 0.104664881 -0.522181137 0.626846017 2 +1: GGA PW91 0 4 Ex 0.103591577 0.825447543 0.721855966 2 1: GGA PBE 0 1 Ex -0.562947783 -0.533544325 0.029403458 2 1: GGA PBE 0 2 Ex -0.785529824 -0.814933285 0.029403460 2 1: GGA PBE 0 3 Ex 0.042617622 -0.482087281 0.524704903 2 -1: GGA PBE 0 4 Ex 0.042180592 0.494742533 0.452561940 2 +1: GGA PBE 0 4 Ex 0.042180592 0.494742533 0.452561941 2 1: GGA RPBE 0 1 Ex -0.531808313 -0.508047633 0.023760679 2 1: GGA RPBE 0 2 Ex -0.908070362 -0.931831044 0.023760682 2 -1: GGA RPBE 0 3 Ex 0.072042621 -0.646444133 0.718486754 2 +1: GGA RPBE 0 3 Ex 0.072042621 -0.646444132 0.718486754 2 1: GGA RPBE 0 4 Ex 0.071303848 0.734543533 0.663239685 2 -1: GGA revPBE 0 1 Ex -0.536897926 -0.490180225 0.046717701 2 +1: GGA revPBE 0 1 Ex -0.536897926 -0.490180225 0.046717700 2 1: GGA revPBE 0 2 Ex -0.849302325 -0.896020029 0.046717703 2 1: GGA revPBE 0 3 Ex 0.059815844 -0.572009488 0.631825332 2 1: GGA revPBE 0 4 Ex 0.059202452 0.574312061 0.515109609 2 @@ -3538,58 +3580,58 @@ 1: GGA LYP 0 1 Ec -0.040078584 -0.097163684 0.057085100 2 1: GGA LYP 0 2 Ex -0.524127875 -0.636818428 0.112690554 2 1: GGA LYP 0 2 Ec -0.452726398 -0.395641298 0.057085100 2 -1: GGA LYP 0 3 Ex -0.003343913 -0.400933825 0.397589913 2 +1: GGA LYP 0 3 Ex -0.003343913 -0.400933824 0.397589911 2 1: GGA LYP 0 3 Ec 0.079009377 -0.108640305 0.187649682 2 -1: GGA LYP 0 4 Ex -0.003309622 0.101072264 0.104381886 2 +1: GGA LYP 0 4 Ex -0.003309622 0.101072265 0.104381887 2 1: GGA LYP 0 4 Ec 0.078199162 0.418408759 0.340209597 2 1: GGA WC 0 1 Ex -0.582874414 -0.557549941 0.025324473 2 1: GGA WC 0 2 Ex -0.777446626 -0.802771102 0.025324476 2 -1: GGA WC 0 3 Ex 0.037254600 -0.341954755 0.379209355 2 -1: GGA WC 0 4 Ex 0.036872567 0.353193655 0.316321088 2 +1: GGA WC 0 3 Ex 0.037254600 -0.341954756 0.379209356 2 +1: GGA WC 0 4 Ex 0.036872567 0.353193656 0.316321089 2 1: GGA PBEJsJrLO 0 1 Ex -0.559814639 -0.529783925 0.030030714 2 1: GGA PBEJsJrLO 0 2 Ex -0.742716961 -0.772747678 0.030030716 2 -1: GGA PBEJsJrLO 0 3 Ex 0.035020175 -0.391008595 0.426028769 2 +1: GGA PBEJsJrLO 0 3 Ex 0.035020175 -0.391008595 0.426028770 2 1: GGA PBEJsJrLO 0 4 Ex 0.034661055 0.385869509 0.351208454 2 1: GGA PBEJsJrHEG 0 1 Ex -0.575313569 -0.555130249 0.020183321 2 1: GGA PBEJsJrHEG 0 2 Ex -0.704154427 -0.724337749 0.020183323 2 -1: GGA PBEJsJrHEG 0 3 Ex 0.024669065 -0.336275737 0.360944802 2 -1: GGA PBEJsJrHEG 0 4 Ex 0.024416092 0.335848026 0.311431934 2 +1: GGA PBEJsJrHEG 0 3 Ex 0.024669065 -0.336275736 0.360944802 2 +1: GGA PBEJsJrHEG 0 4 Ex 0.024416092 0.335848026 0.311431933 2 1: GGA PBEGcGxLO 0 1 Ex -0.561010265 -0.530512133 0.030498132 2 1: GGA PBEGcGxLO 0 2 Ex -0.716164254 -0.746662389 0.030498135 2 -1: GGA PBEGcGxLO 0 3 Ex 0.029707222 -0.340337040 0.370044262 2 -1: GGA PBEGcGxLO 0 4 Ex 0.029402584 0.322813225 0.293410642 2 +1: GGA PBEGcGxLO 0 3 Ex 0.029707222 -0.340337039 0.370044261 2 +1: GGA PBEGcGxLO 0 4 Ex 0.029402584 0.322813225 0.293410641 2 1: GGA PBEGcGxHEG 0 1 Ex -0.573377583 -0.552978522 0.020399061 2 1: GGA PBEGcGxHEG 0 2 Ex -0.688754411 -0.709153474 0.020399063 2 -1: GGA PBEGcGxHEG 0 3 Ex 0.022091118 -0.302658391 0.324749509 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.021864580 0.296156988 0.274292408 2 +1: GGA PBEGcGxHEG 0 3 Ex 0.022091118 -0.302658392 0.324749509 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.021864580 0.296156989 0.274292408 2 1: GGA PBESOL 0 1 Ex -0.561010265 -0.530512133 0.030498132 2 1: GGA PBESOL 0 2 Ex -0.716164254 -0.746662389 0.030498135 2 -1: GGA PBESOL 0 3 Ex 0.029707222 -0.340337040 0.370044262 2 -1: GGA PBESOL 0 4 Ex 0.029402584 0.322813225 0.293410642 2 +1: GGA PBESOL 0 3 Ex 0.029707222 -0.340337039 0.370044261 2 +1: GGA PBESOL 0 4 Ex 0.029402584 0.322813225 0.293410641 2 1: GGA AM05 0 1 Ex -0.541167730 -0.469088180 0.072079549 2 1: GGA AM05 0 1 Ec -0.053704719 -0.054152921 0.000448202 2 -1: GGA AM05 0 2 Ex -0.452136302 -0.524215851 0.072079549 2 +1: GGA AM05 0 2 Ex -0.452136302 -0.524215851 0.072079550 2 1: GGA AM05 0 2 Ec -0.061733861 -0.061285659 0.000448202 2 1: GGA AM05 0 3 Ex -0.017046783 -0.163660056 0.146613274 2 1: GGA AM05 0 3 Ec 0.001537334 0.013770726 0.012233392 2 -1: GGA AM05 0 4 Ex -0.016871974 -0.058917318 0.042045344 2 -1: GGA AM05 0 4 Ec 0.001521569 -0.009656018 0.011177587 2 -1: GGA PW86 0 1 Ex -0.580357103 -0.523008874 0.057348229 2 +1: GGA AM05 0 4 Ex -0.016871974 -0.058917319 0.042045345 2 +1: GGA AM05 0 4 Ec 0.001521569 -0.009656017 0.011177587 2 +1: GGA PW86 0 1 Ex -0.580357103 -0.523008873 0.057348229 2 1: GGA PW86 0 2 Ex -0.678729464 -0.736077696 0.057348232 2 1: GGA PW86 0 3 Ex 0.018835285 -0.439479372 0.458314657 2 1: GGA PW86 0 4 Ex 0.018642135 0.330395315 0.311753180 2 1: GGA B88 0 1 Ex -0.541474599 -0.428795187 0.112679412 2 1: GGA B88 0 2 Ex -0.524022814 -0.636702229 0.112679415 2 -1: GGA B88 0 3 Ex -0.003341481 -0.400879364 0.397537883 2 +1: GGA B88 0 3 Ex -0.003341481 -0.400879363 0.397537882 2 1: GGA B88 0 4 Ex -0.003307215 0.101051390 0.104358605 2 1: GGA C09 0 1 Ex -0.551529986 -0.499065124 0.052464862 2 -1: GGA C09 0 2 Ex -0.758529568 -0.810994432 0.052464864 2 +1: GGA C09 0 2 Ex -0.758529568 -0.810994432 0.052464865 2 1: GGA C09 0 3 Ex 0.039634060 -0.291949469 0.331583529 2 1: GGA C09 0 4 Ex 0.039227625 0.235821106 0.196593480 2 1: GGA BH 0 1 Ex -0.533608971 -0.480206420 0.053402552 2 1: GGA BH 0 2 Ex -0.695786191 -0.749188746 0.053402554 2 -1: GGA BH 0 3 Ex 0.031051955 -0.359370058 0.390422013 2 -1: GGA BH 0 4 Ex 0.030733527 0.284301077 0.253567550 2 +1: GGA BH 0 3 Ex 0.031051955 -0.359370059 0.390422013 2 +1: GGA BH 0 4 Ex 0.030733527 0.284301076 0.253567549 2 1: 1: iSpin dens gradDens 1: 1 0.000007561 -0.000020155 -0.000010144 0.000007182 @@ -3622,7 +3664,7 @@ 1: GGA WC 0 4 Ex -0.000173227 -0.003481983 0.003308756 2 1: GGA PBEJsJrLO 0 1 Ex -0.043762433 -0.041762382 0.002000052 2 1: GGA PBEJsJrLO 0 2 Ex -0.043385429 -0.045385455 0.002000026 2 -1: GGA PBEJsJrLO 0 3 Ex -0.000051187 0.002509581 0.002560768 2 +1: GGA PBEJsJrLO 0 3 Ex -0.000051187 0.002509580 0.002560767 2 1: GGA PBEJsJrLO 0 4 Ex -0.000174804 -0.003081351 0.002906547 2 1: GGA PBEJsJrHEG 0 1 Ex -0.037713995 -0.036769661 0.000944334 2 1: GGA PBEJsJrHEG 0 2 Ex -0.037376308 -0.038320619 0.000944311 2 @@ -3644,21 +3686,21 @@ 1: GGA AM05 0 1 Ec -0.009766802 -0.009783852 0.000017050 2 1: GGA AM05 0 2 Ex -0.047434353 -2.591564317 2.544129964 2 1: GGA AM05 0 2 Ec -0.009915216 -0.009898166 0.000017050 2 -1: GGA AM05 0 3 Ex 0.000296876 3.293323878 3.293027002 2 +1: GGA AM05 0 3 Ex 0.000296876 3.293323882 3.293027006 2 1: GGA AM05 0 3 Ec 0.000020151 -0.000001681 0.000021832 2 -1: GGA AM05 0 4 Ex 0.001013831 -3.706758955 3.707772787 2 -1: GGA AM05 0 4 Ec 0.000068815 0.000093593 0.000024779 2 +1: GGA AM05 0 4 Ex 0.001013831 -3.706758955 3.707772786 2 +1: GGA AM05 0 4 Ec 0.000068815 0.000093594 0.000024779 2 1: GGA PW86 0 1 Ex -0.059871079 0.743936739 0.803807818 2 1: GGA PW86 0 2 Ex -0.061899493 -0.865707248 0.803807756 2 -1: GGA PW86 0 3 Ex 0.000275405 1.039071018 1.038795613 2 -1: GGA PW86 0 4 Ex 0.000940508 -1.170040154 1.170980662 2 +1: GGA PW86 0 3 Ex 0.000275405 1.039071022 1.038795617 2 +1: GGA PW86 0 4 Ex 0.000940508 -1.170040153 1.170980661 2 1: GGA B88 0 1 Ex -0.053897707 4.010423938 4.064321646 2 1: GGA B88 0 2 Ex -0.056345809 -4.120667294 4.064321485 2 -1: GGA B88 0 3 Ex 0.000332387 5.262161512 5.261829125 2 -1: GGA B88 0 4 Ex 0.001135103 -5.922468173 5.923603276 2 +1: GGA B88 0 3 Ex 0.000332387 5.262161519 5.261829132 2 +1: GGA B88 0 4 Ex 0.001135103 -5.922468172 5.923603275 2 1: GGA BH 0 1 Ex -0.059364553 0.730154603 0.789519156 2 1: GGA BH 0 2 Ex -0.061317042 -0.850836136 0.789519095 2 -1: GGA BH 0 3 Ex 0.000265096 1.020626899 1.020361803 2 +1: GGA BH 0 3 Ex 0.000265096 1.020626897 1.020361801 2 1: GGA BH 0 4 Ex 0.000905304 -1.149269133 1.150174437 2 1: 1: iSpin dens gradDens @@ -3681,7 +3723,7 @@ 1: GGA revPBE 0 3 Ex 0.031886874 0.031816999 0.000069876 2 1: GGA revPBE 0 4 Ex -0.064794814 -0.071350011 0.006555197 2 1: GGA LYP 0 1 Ex -0.256940272 -0.436963642 0.180023370 2 -1: GGA LYP 0 1 Ec 0.922257850 0.612051792 0.310206059 2 +1: GGA LYP 0 1 Ec 0.922257850 0.612051791 0.310206059 2 1: GGA LYP 0 2 Ex -0.265712577 -0.085689207 0.180023370 2 1: GGA LYP 0 2 Ec 0.427546558 0.737752616 0.310206058 2 1: GGA LYP 0 3 Ex 0.004186889 -0.025488707 0.029675596 2 @@ -3700,7 +3742,7 @@ 1: GGA PBEJsJrHEG 0 2 Ex -0.316947382 -0.313075877 0.003871505 2 1: GGA PBEJsJrHEG 0 3 Ex 0.028414221 0.028394934 0.000019287 2 1: GGA PBEJsJrHEG 0 4 Ex -0.057738308 -0.059743711 0.002005404 2 -1: GGA PBEGcGxLO 0 1 Ex -0.288780131 -0.297894233 0.009114101 2 +1: GGA PBEGcGxLO 0 1 Ex -0.288780131 -0.297894233 0.009114102 2 1: GGA PBEGcGxLO 0 2 Ex -0.345233973 -0.336119875 0.009114098 2 1: GGA PBEGcGxLO 0 3 Ex 0.026944566 0.026892127 0.000052439 2 1: GGA PBEGcGxLO 0 4 Ex -0.054751937 -0.059476431 0.004724494 2 @@ -3708,7 +3750,7 @@ 1: GGA PBEGcGxHEG 0 2 Ex -0.313252080 -0.308642730 0.004609350 2 1: GGA PBEGcGxHEG 0 3 Ex 0.027443289 0.027419316 0.000023973 2 1: GGA PBEGcGxHEG 0 4 Ex -0.055765353 -0.058153453 0.002388100 2 -1: GGA PBESOL 0 1 Ex -0.288780131 -0.297894233 0.009114101 2 +1: GGA PBESOL 0 1 Ex -0.288780131 -0.297894233 0.009114102 2 1: GGA PBESOL 0 2 Ex -0.345233973 -0.336119875 0.009114098 2 1: GGA PBESOL 0 3 Ex 0.026944566 0.026892127 0.000052439 2 1: GGA PBESOL 0 4 Ex -0.054751937 -0.059476431 0.004724494 2 @@ -3723,16 +3765,16 @@ 1: GGA PW86 0 2 Ex -0.332831831 -0.274710697 0.058121133 2 1: GGA PW86 0 3 Ex 0.012141446 0.004797331 0.007344115 2 1: GGA PW86 0 4 Ex -0.024671678 -0.058249740 0.033578062 2 -1: GGA B88 0 1 Ex -0.256933806 -0.436954520 0.180020714 2 -1: GGA B88 0 2 Ex -0.265703005 -0.085682291 0.180020714 2 +1: GGA B88 0 1 Ex -0.256933806 -0.436954521 0.180020715 2 +1: GGA B88 0 2 Ex -0.265703005 -0.085682291 0.180020713 2 1: GGA B88 0 3 Ex 0.004185406 -0.025489976 0.029675382 2 1: GGA B88 0 4 Ex -0.008504835 -0.115916926 0.107412091 2 -1: GGA C09 0 1 Ex -0.369812314 -0.375826448 0.006014133 2 +1: GGA C09 0 1 Ex -0.369812314 -0.375826447 0.006014133 2 1: GGA C09 0 2 Ex -0.449856375 -0.443842246 0.006014129 2 1: GGA C09 0 3 Ex 0.038203821 0.038222127 0.000018305 2 1: GGA C09 0 4 Ex -0.077630986 -0.080722498 0.003091512 2 1: GGA BH 0 1 Ex -0.309684071 -0.365716646 0.056032575 2 -1: GGA BH 0 2 Ex -0.339323049 -0.283290477 0.056032572 2 +1: GGA BH 0 2 Ex -0.339323049 -0.283290478 0.056032572 2 1: GGA BH 0 3 Ex 0.014146237 0.006976704 0.007169533 2 1: GGA BH 0 4 Ex -0.028745457 -0.061160862 0.032415405 2 1: @@ -3764,7 +3806,7 @@ 1: GGA LYP 0 3 Ex 0.031404104 -0.099745176 0.131149280 2 1: GGA LYP 0 3 Ec 0.222937702 0.233213864 0.010276163 2 1: GGA LYP 0 4 Ex 0.022991203 0.019718800 0.003272403 2 -1: GGA LYP 0 4 Ec 0.163214527 0.202807689 0.039593162 2 +1: GGA LYP 0 4 Ec 0.163214527 0.202807688 0.039593161 2 1: GGA WC 0 1 Ex -0.233823727 -0.335740298 0.101916571 2 1: GGA WC 0 2 Ex -0.220091637 -0.118175067 0.101916571 2 1: GGA WC 0 3 Ex 0.012795046 -0.045221721 0.058016767 2 @@ -3795,15 +3837,15 @@ 1: GGA AM05 0 2 Ec -0.031314265 -0.032073671 0.000759406 2 1: GGA AM05 0 3 Ex 0.021271023 -0.063153191 0.084424215 2 1: GGA AM05 0 3 Ec 0.007980457 0.008412799 0.000432342 2 -1: GGA AM05 0 4 Ex 0.015572691 0.013548149 0.002024543 2 +1: GGA AM05 0 4 Ex 0.015572691 0.013548149 0.002024542 2 1: GGA AM05 0 4 Ec 0.005842558 0.005808641 0.000033918 2 1: GGA PW86 0 1 Ex -0.279553578 -0.394332714 0.114779136 2 -1: GGA PW86 0 2 Ex -0.250366219 -0.135587085 0.114779134 2 +1: GGA PW86 0 2 Ex -0.250366219 -0.135587085 0.114779135 2 1: GGA PW86 0 3 Ex 0.027195686 -0.035730676 0.062926361 2 1: GGA PW86 0 4 Ex 0.019910185 0.021732151 0.001821966 2 1: GGA B88 0 1 Ex -0.239367578 -0.488229482 0.248861903 2 1: GGA B88 0 2 Ex -0.205663769 0.043198130 0.248861899 2 -1: GGA B88 0 3 Ex 0.031403945 -0.099743935 0.131147880 2 +1: GGA B88 0 3 Ex 0.031403945 -0.099743934 0.131147880 2 1: GGA B88 0 4 Ex 0.022991087 0.019718664 0.003272423 2 1: GGA C09 0 1 Ex -0.258829169 -0.435577318 0.176748149 2 1: GGA C09 0 2 Ex -0.196386645 -0.019638496 0.176748149 2 @@ -3820,77 +3862,77 @@ 1: 3 -0.100198453 9.118668440 0.591468414 -11.535582294 1: 4 0.287203168 0.194739712 2.777693808 9.826945331 1: GGA PW91 0 1 Ex -1.276559787 -1.092351475 0.184208312 2 -1: GGA PW91 0 2 Ex -1.289278297 -1.473486613 0.184208316 2 -1: GGA PW91 0 3 Ex 0.004464320 0.692526837 0.688062517 2 +1: GGA PW91 0 2 Ex -1.289278297 -1.473486613 0.184208315 2 +1: GGA PW91 0 3 Ex 0.004464320 0.692526838 0.688062518 2 1: GGA PW91 0 4 Ex -0.012796273 0.318797050 0.331593323 2 1: GGA PBE 0 1 Ex -1.305762718 -1.129665212 0.176097506 2 1: GGA PBE 0 2 Ex -1.296663609 -1.472761119 0.176097510 2 1: GGA PBE 0 3 Ex -0.003193875 0.652605437 0.655799312 2 1: GGA PBE 0 4 Ex 0.009154742 0.325461432 0.316306690 2 -1: GGA RPBE 0 1 Ex -1.285208206 -1.047682592 0.237525615 2 +1: GGA RPBE 0 1 Ex -1.285208206 -1.047682592 0.237525614 2 1: GGA RPBE 0 2 Ex -1.223383602 -1.460909221 0.237525619 2 1: GGA RPBE 0 3 Ex -0.021701032 0.863010907 0.884711939 2 1: GGA RPBE 0 4 Ex 0.062202609 0.488898954 0.426696345 2 -1: GGA revPBE 0 1 Ex -1.194789398 -0.947341174 0.247448224 2 -1: GGA revPBE 0 2 Ex -1.200451347 -1.447899576 0.247448228 2 +1: GGA revPBE 0 1 Ex -1.194789398 -0.947341174 0.247448223 2 +1: GGA revPBE 0 2 Ex -1.200451347 -1.447899575 0.247448228 2 1: GGA revPBE 0 3 Ex 0.001987399 0.928224904 0.926237505 2 -1: GGA revPBE 0 4 Ex -0.005696568 0.440418228 0.446114796 2 -1: GGA LYP 0 1 Ex -1.106489751 -0.865668972 0.240820780 2 +1: GGA revPBE 0 4 Ex -0.005696568 0.440418228 0.446114795 2 +1: GGA LYP 0 1 Ex -1.106489751 -0.865668972 0.240820779 2 1: GGA LYP 0 1 Ec -0.042757908 -0.048833885 0.006075977 2 1: GGA LYP 0 2 Ex -1.203277913 -1.444098693 0.240820780 2 1: GGA LYP 0 2 Ec -0.064778138 -0.058702161 0.006075977 2 -1: GGA LYP 0 3 Ex 0.033973578 0.940853741 0.906880163 2 +1: GGA LYP 0 3 Ex 0.033973578 0.940853740 0.906880162 2 1: GGA LYP 0 3 Ec 0.007729313 -0.021487985 0.029217298 2 -1: GGA LYP 0 4 Ex -0.097379939 0.338687949 0.436067889 2 +1: GGA LYP 0 4 Ex -0.097379939 0.338687949 0.436067888 2 1: GGA LYP 0 4 Ec -0.022154864 -0.035367621 0.013212757 2 -1: GGA WC 0 1 Ex -1.193265414 -1.027763739 0.165501675 2 +1: GGA WC 0 1 Ex -1.193265414 -1.027763740 0.165501675 2 1: GGA WC 0 2 Ex -1.273872213 -1.439373892 0.165501679 2 -1: GGA WC 0 3 Ex 0.028293764 0.650725069 0.622431305 2 +1: GGA WC 0 3 Ex 0.028293764 0.650725070 0.622431307 2 1: GGA WC 0 4 Ex -0.081099640 0.218300014 0.299399655 2 1: GGA PBEJsJrLO 0 1 Ex -1.224226104 -1.061410725 0.162815379 2 1: GGA PBEJsJrLO 0 2 Ex -1.258327790 -1.421143173 0.162815383 2 -1: GGA PBEJsJrLO 0 3 Ex 0.011970021 0.620955989 0.608985968 2 +1: GGA PBEJsJrLO 0 3 Ex 0.011970021 0.620955990 0.608985969 2 1: GGA PBEJsJrLO 0 4 Ex -0.034310189 0.259063716 0.293373905 2 1: GGA PBEJsJrHEG 0 1 Ex -1.287473876 -1.166499185 0.120974690 2 1: GGA PBEJsJrHEG 0 2 Ex -1.314427759 -1.435402452 0.120974694 2 -1: GGA PBEJsJrHEG 0 3 Ex 0.009461073 0.459957488 0.450496415 2 +1: GGA PBEJsJrHEG 0 3 Ex 0.009461073 0.459957485 0.450496412 2 1: GGA PBEJsJrHEG 0 4 Ex -0.027118683 0.190168720 0.217287403 2 1: GGA PBEGcGxLO 0 1 Ex -1.190923711 -1.038049584 0.152874127 2 -1: GGA PBEGcGxLO 0 2 Ex -1.247558971 -1.400433103 0.152874131 2 +1: GGA PBEGcGxLO 0 2 Ex -1.247558971 -1.400433102 0.152874131 2 1: GGA PBEGcGxLO 0 3 Ex 0.019879523 0.593001942 0.573122420 2 -1: GGA PBEGcGxLO 0 4 Ex -0.056981537 0.218939998 0.275921535 2 +1: GGA PBEGcGxLO 0 4 Ex -0.056981537 0.218939997 0.275921534 2 1: GGA PBEGcGxHEG 0 1 Ex -1.254564006 -1.137943421 0.116620585 2 1: GGA PBEGcGxHEG 0 2 Ex -1.297690682 -1.414311270 0.116620589 2 1: GGA PBEGcGxHEG 0 3 Ex 0.015137879 0.450461851 0.435323971 2 1: GGA PBEGcGxHEG 0 4 Ex -0.043390359 0.166439913 0.209830272 2 1: GGA PBESOL 0 1 Ex -1.190923711 -1.038049584 0.152874127 2 -1: GGA PBESOL 0 2 Ex -1.247558971 -1.400433103 0.152874131 2 +1: GGA PBESOL 0 2 Ex -1.247558971 -1.400433102 0.152874131 2 1: GGA PBESOL 0 3 Ex 0.019879523 0.593001942 0.573122420 2 -1: GGA PBESOL 0 4 Ex -0.056981537 0.218939998 0.275921535 2 +1: GGA PBESOL 0 4 Ex -0.056981537 0.218939997 0.275921534 2 1: GGA AM05 0 1 Ex -1.047562842 -0.912681363 0.134881478 2 1: GGA AM05 0 1 Ec -0.082016471 -0.083576715 0.001560244 2 1: GGA AM05 0 2 Ex -1.180443347 -1.315324826 0.134881478 2 1: GGA AM05 0 2 Ec -0.073698752 -0.072138508 0.001560244 2 1: GGA AM05 0 3 Ex 0.046642339 0.557321043 0.510678704 2 1: GGA AM05 0 3 Ec -0.002919599 -0.008645527 0.005725927 2 -1: GGA AM05 0 4 Ex -0.133692957 0.111501775 0.245194732 2 +1: GGA AM05 0 4 Ex -0.133692957 0.111501776 0.245194733 2 1: GGA AM05 0 4 Ec 0.008368575 0.005595551 0.002773023 2 1: GGA PW86 0 1 Ex -1.314152562 -1.136502692 0.177649870 2 1: GGA PW86 0 2 Ex -1.342208684 -1.519858558 0.177649874 2 1: GGA PW86 0 3 Ex 0.009847969 0.673310808 0.663462838 2 -1: GGA PW86 0 4 Ex -0.028227662 0.291524118 0.319751779 2 +1: GGA PW86 0 4 Ex -0.028227662 0.291524117 0.319751779 2 1: GGA B88 0 1 Ex -1.105369804 -0.864691067 0.240678737 2 1: GGA B88 0 2 Ex -1.201906218 -1.442584959 0.240678741 2 1: GGA B88 0 3 Ex 0.033885212 0.940234648 0.906349436 2 -1: GGA B88 0 4 Ex -0.097126652 0.338685489 0.435812141 2 -1: GGA C09 0 1 Ex -0.975226365 -0.767001198 0.208225167 2 +1: GGA B88 0 4 Ex -0.097126652 0.338685488 0.435812140 2 +1: GGA C09 0 1 Ex -0.975226365 -0.767001198 0.208225166 2 1: GGA C09 0 2 Ex -1.134894765 -1.343119936 0.208225171 2 1: GGA C09 0 3 Ex 0.056045148 0.844944913 0.788899765 2 -1: GGA C09 0 4 Ex -0.160644637 0.218063892 0.378708528 2 +1: GGA C09 0 4 Ex -0.160644637 0.218063891 0.378708528 2 1: GGA BH 0 1 Ex -1.073094889 -0.861639669 0.211455220 2 1: GGA BH 0 2 Ex -1.147605480 -1.359060704 0.211455224 2 -1: GGA BH 0 3 Ex 0.026153936 0.823403616 0.797249681 2 -1: GGA BH 0 4 Ex -0.074966160 0.308260670 0.383226830 2 +1: GGA BH 0 3 Ex 0.026153936 0.823403615 0.797249679 2 +1: GGA BH 0 4 Ex -0.074966160 0.308260669 0.383226829 2 1: 1: iSpin dens gradDens 1: 1 0.002175063 0.010976129 -0.012124964 0.007756220 @@ -3898,7 +3940,7 @@ 1: 3 -0.000959782 0.013094576 0.009155558 0.001412265 1: 4 0.000061716 -0.014332024 -0.000323944 -0.004509187 1: GGA PW91 0 1 Ex -0.339903985 -0.350858927 0.010954942 2 -1: GGA PW91 0 2 Ex -0.091854526 -0.080899565 0.010954961 2 +1: GGA PW91 0 2 Ex -0.091854526 -0.080899565 0.010954960 2 1: GGA PW91 0 3 Ex 0.174654553 0.166690520 0.007964034 2 1: GGA PW91 0 4 Ex -0.011230619 -0.014104237 0.002873618 2 1: GGA PBE 0 1 Ex -0.251681716 -0.250539257 0.001142458 2 @@ -3918,8 +3960,8 @@ 1: GGA LYP 0 2 Ec -0.869087036 -0.665343594 0.203743442 2 1: GGA LYP 0 3 Ex -0.053213937 -0.000559631 0.052654306 2 1: GGA LYP 0 3 Ec -0.257298012 -0.373846009 0.116547997 2 -1: GGA LYP 0 4 Ex 0.003421757 -0.108332911 0.111754668 2 -1: GGA LYP 0 4 Ec 0.016544750 0.454061759 0.437517009 2 +1: GGA LYP 0 4 Ex 0.003421757 -0.108332912 0.111754669 2 +1: GGA LYP 0 4 Ec 0.016544750 0.454061762 0.437517013 2 1: GGA WC 0 1 Ex -0.250059474 -0.248896941 0.001162533 2 1: GGA WC 0 2 Ex -0.178318596 -0.179481109 0.001162512 2 1: GGA WC 0 3 Ex 0.050513599 0.051358928 0.000845329 2 @@ -3928,7 +3970,7 @@ 1: GGA PBEJsJrLO 0 2 Ex -0.176266558 -0.177807443 0.001540885 2 1: GGA PBEJsJrLO 0 3 Ex 0.046519938 0.047640572 0.001120634 2 1: GGA PBEJsJrLO 0 4 Ex -0.002991320 -0.002580688 0.000410632 2 -1: GGA PBEJsJrHEG 0 1 Ex -0.221019654 -0.220237972 0.000781681 2 +1: GGA PBEJsJrHEG 0 1 Ex -0.221019654 -0.220237973 0.000781681 2 1: GGA PBEJsJrHEG 0 2 Ex -0.155017474 -0.155799137 0.000781663 2 1: GGA PBEJsJrHEG 0 3 Ex 0.046472914 0.047041411 0.000568497 2 1: GGA PBEJsJrHEG 0 4 Ex -0.002988296 -0.002779833 0.000208463 2 @@ -3946,20 +3988,20 @@ 1: GGA PBESOL 0 4 Ex -0.002789064 -0.002311140 0.000477924 2 1: GGA AM05 0 1 Ex -0.178012438 -0.126604124 0.051408314 2 1: GGA AM05 0 1 Ec -0.025971342 -0.025976834 0.000005492 2 -1: GGA AM05 0 2 Ex -0.243816929 -0.295225243 0.051408314 2 +1: GGA AM05 0 2 Ex -0.243816929 -0.295225242 0.051408313 2 1: GGA AM05 0 2 Ec -0.046836598 -0.046831106 0.000005492 2 1: GGA AM05 0 3 Ex -0.046333719 -0.014089729 0.032243990 2 1: GGA AM05 0 3 Ec -0.014691473 -0.014695467 0.000003993 2 -1: GGA AM05 0 4 Ex 0.002979346 -0.063298611 0.066277956 2 +1: GGA AM05 0 4 Ex 0.002979346 -0.063298610 0.066277956 2 1: GGA AM05 0 4 Ec 0.000944690 0.000943236 0.000001453 2 1: GGA PW86 0 1 Ex -0.251753838 -0.236886283 0.014867555 2 1: GGA PW86 0 2 Ex -0.290552477 -0.305420017 0.014867540 2 1: GGA PW86 0 3 Ex -0.027318580 -0.017612508 0.009706071 2 -1: GGA PW86 0 4 Ex 0.001756636 -0.011487242 0.013243878 2 +1: GGA PW86 0 4 Ex 0.001756636 -0.011487243 0.013243880 2 1: GGA B88 0 1 Ex -0.210435344 -0.126167109 0.084268235 2 1: GGA B88 0 2 Ex -0.286011507 -0.370279751 0.084268244 2 1: GGA B88 0 3 Ex -0.053214069 -0.000559977 0.052654092 2 -1: GGA B88 0 4 Ex 0.003421766 -0.108332537 0.111754303 2 +1: GGA B88 0 4 Ex 0.003421766 -0.108332538 0.111754304 2 1: GGA C09 0 1 Ex -0.297612626 -0.295410074 0.002202552 2 1: GGA C09 0 2 Ex -0.218370374 -0.220572901 0.002202528 2 1: GGA C09 0 3 Ex 0.055795406 0.057397647 0.001602241 2 @@ -3967,7 +4009,7 @@ 1: GGA BH 0 1 Ex -0.256256769 -0.241767523 0.014489245 2 1: GGA BH 0 2 Ex -0.288902281 -0.303391511 0.014489229 2 1: GGA BH 0 3 Ex -0.022986091 -0.013539412 0.009446679 2 -1: GGA BH 0 4 Ex 0.001478049 -0.011621959 0.013100008 2 +1: GGA BH 0 4 Ex 0.001478049 -0.011621960 0.013100009 2 1: 1: iSpin dens gradDens 1: 1 0.121370348 -0.703373275 0.352907428 -0.887801774 @@ -3976,12 +4018,12 @@ 1: 4 -0.006562084 0.402622504 -0.505835728 0.154684072 1: GGA PW91 0 1 Ex -0.560717002 -0.527774662 0.032942340 2 1: GGA PW91 0 2 Ex -0.609522508 -0.642464854 0.032942346 2 -1: GGA PW91 0 3 Ex 0.058072276 0.057480025 0.000592251 2 +1: GGA PW91 0 3 Ex 0.058072276 0.057480024 0.000592251 2 1: GGA PW91 0 4 Ex 0.008743437 -0.079264439 0.088007876 2 1: GGA PBE 0 1 Ex -0.564882601 -0.530914447 0.033968154 2 1: GGA PBE 0 2 Ex -0.606063522 -0.640031682 0.033968160 2 1: GGA PBE 0 3 Ex 0.049000000 0.045920699 0.003079301 2 -1: GGA PBE 0 4 Ex 0.007377503 -0.066974874 0.074352377 2 +1: GGA PBE 0 4 Ex 0.007377503 -0.066974875 0.074352378 2 1: GGA RPBE 0 1 Ex -0.517220205 -0.474138413 0.043081793 2 1: GGA RPBE 0 2 Ex -0.566157295 -0.609239094 0.043081799 2 1: GGA RPBE 0 3 Ex 0.058228843 0.059577218 0.001348374 2 @@ -3996,43 +4038,43 @@ 1: GGA LYP 0 2 Ec -0.064312842 -0.070634807 0.006321965 2 1: GGA LYP 0 3 Ex 0.068184097 0.070944991 0.002760894 2 1: GGA LYP 0 3 Ec -0.030322212 -0.042940532 0.012618319 2 -1: GGA LYP 0 4 Ex 0.010265886 -0.105778758 0.116044644 2 -1: GGA LYP 0 4 Ec -0.004565352 0.061598693 0.066164044 2 -1: GGA WC 0 1 Ex -0.557729274 -0.532915157 0.024814117 2 +1: GGA LYP 0 4 Ex 0.010265886 -0.105778757 0.116044643 2 +1: GGA LYP 0 4 Ec -0.004565352 0.061598693 0.066164045 2 +1: GGA WC 0 1 Ex -0.557729274 -0.532915157 0.024814118 2 1: GGA WC 0 2 Ex -0.620859736 -0.645673859 0.024814123 2 1: GGA WC 0 3 Ex 0.075117131 0.078830792 0.003713661 2 1: GGA WC 0 4 Ex 0.011309732 -0.082611502 0.093921235 2 1: GGA PBEJsJrLO 0 1 Ex -0.552544596 -0.525016127 0.027528469 2 1: GGA PBEJsJrLO 0 2 Ex -0.604510868 -0.632039343 0.027528475 2 1: GGA PBEJsJrLO 0 3 Ex 0.061833181 0.062475414 0.000642234 2 -1: GGA PBEJsJrLO 0 4 Ex 0.009309684 -0.071787403 0.081097087 2 +1: GGA PBEJsJrLO 0 4 Ex 0.009309684 -0.071787402 0.081097086 2 1: GGA PBEJsJrHEG 0 1 Ex -0.577948796 -0.554579049 0.023369748 2 -1: GGA PBEJsJrHEG 0 2 Ex -0.624157348 -0.647527101 0.023369753 2 +1: GGA PBEJsJrHEG 0 2 Ex -0.624157348 -0.647527101 0.023369754 2 1: GGA PBEJsJrHEG 0 3 Ex 0.054982234 0.052833688 0.002148546 2 1: GGA PBEJsJrHEG 0 4 Ex 0.008278196 -0.042676146 0.050954342 2 1: GGA PBEGcGxLO 0 1 Ex -0.550638240 -0.526524446 0.024113793 2 1: GGA PBEGcGxLO 0 2 Ex -0.606875792 -0.630989590 0.024113799 2 1: GGA PBEGcGxLO 0 3 Ex 0.066915455 0.068896652 0.001981197 2 -1: GGA PBEGcGxLO 0 4 Ex 0.010074877 -0.070385058 0.080459936 2 +1: GGA PBEGcGxLO 0 4 Ex 0.010074877 -0.070385057 0.080459935 2 1: GGA PBEGcGxHEG 0 1 Ex -0.572178078 -0.551229077 0.020949001 2 1: GGA PBEGcGxHEG 0 2 Ex -0.622765143 -0.643714150 0.020949007 2 1: GGA PBEGcGxHEG 0 3 Ex 0.060192101 0.059588921 0.000603181 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.009062601 -0.045399514 0.054462115 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.009062601 -0.045399512 0.054462113 2 1: GGA PBESOL 0 1 Ex -0.550638240 -0.526524446 0.024113793 2 1: GGA PBESOL 0 2 Ex -0.606875792 -0.630989590 0.024113799 2 1: GGA PBESOL 0 3 Ex 0.066915455 0.068896652 0.001981197 2 -1: GGA PBESOL 0 4 Ex 0.010074877 -0.070385058 0.080459936 2 -1: GGA AM05 0 1 Ex -0.533407852 -0.518787795 0.014620057 2 +1: GGA PBESOL 0 4 Ex 0.010074877 -0.070385057 0.080459935 2 +1: GGA AM05 0 1 Ex -0.533407852 -0.518787794 0.014620057 2 1: GGA AM05 0 1 Ec -0.068239904 -0.069135221 0.000895317 2 1: GGA AM05 0 2 Ex -0.602224525 -0.616844582 0.014620057 2 1: GGA AM05 0 2 Ec -0.060364226 -0.059468909 0.000895317 2 1: GGA AM05 0 3 Ex 0.081882991 0.088240889 0.006357898 2 1: GGA AM05 0 3 Ec -0.009371044 -0.008917222 0.000453822 2 -1: GGA AM05 0 4 Ex 0.012328409 -0.070703847 0.083032256 2 +1: GGA AM05 0 4 Ex 0.012328409 -0.070703846 0.083032255 2 1: GGA AM05 0 4 Ec -0.001410916 -0.001926305 0.000515388 2 1: GGA PW86 0 1 Ex -0.591104470 -0.555753047 0.035351424 2 1: GGA PW86 0 2 Ex -0.624869188 -0.660220618 0.035351430 2 -1: GGA PW86 0 3 Ex 0.040175672 0.033475674 0.006699999 2 +1: GGA PW86 0 3 Ex 0.040175672 0.033475673 0.006699999 2 1: GGA PW86 0 4 Ex 0.006048901 -0.048116161 0.054165062 2 1: GGA B88 0 1 Ex -0.538739479 -0.503736757 0.035002722 2 1: GGA B88 0 2 Ex -0.596007691 -0.631010419 0.035002728 2 @@ -4041,18 +4083,18 @@ 1: GGA C09 0 1 Ex -0.516201049 -0.492806436 0.023394612 2 1: GGA C09 0 2 Ex -0.589298765 -0.612693383 0.023394618 2 1: GGA C09 0 3 Ex 0.086976883 0.095319240 0.008342357 2 -1: GGA C09 0 4 Ex 0.013095352 -0.107607001 0.120702353 2 +1: GGA C09 0 4 Ex 0.013095352 -0.107607004 0.120702356 2 1: GGA BH 0 1 Ex -0.480155281 -0.453663995 0.026491286 2 1: GGA BH 0 2 Ex -0.568240815 -0.594732107 0.026491292 2 1: GGA BH 0 3 Ex 0.104810457 0.118953429 0.014142972 2 -1: GGA BH 0 4 Ex 0.015780398 -0.152091311 0.167871709 2 +1: GGA BH 0 4 Ex 0.015780398 -0.152091312 0.167871710 2 1: 1: iSpin dens gradDens 1: 1 0.000307293 0.000108623 -0.000061496 -0.001110645 1: 2 0.000416790 0.002242089 0.002999109 -0.003108376 1: 3 0.000099791 0.000224264 -0.000756527 -0.001808184 1: 4 -0.000112069 0.001036250 0.002565662 -0.002461009 -1: GGA PW91 0 1 Ex -0.087580094 -0.167263600 0.079683506 2 +1: GGA PW91 0 1 Ex -0.087580094 -0.167263600 0.079683505 2 1: GGA PW91 0 2 Ex -0.170480045 -0.090796533 0.079683511 2 1: GGA PW91 0 3 Ex -0.075552119 0.049881088 0.125433208 2 1: GGA PW91 0 4 Ex 0.084847508 0.235466224 0.150618716 2 @@ -4075,7 +4117,7 @@ 1: GGA LYP 0 3 Ex 0.018455092 -0.053919454 0.072374546 2 1: GGA LYP 0 3 Ec 0.139045831 -0.084470424 0.223516255 2 1: GGA LYP 0 4 Ex -0.020725674 -0.053160108 0.032434434 2 -1: GGA LYP 0 4 Ec -0.156153029 -0.503589668 0.347436640 2 +1: GGA LYP 0 4 Ec -0.156153029 -0.503589668 0.347436639 2 1: GGA WC 0 1 Ex -0.140597715 -0.132218470 0.008379246 2 1: GGA WC 0 2 Ex -0.150732864 -0.159112108 0.008379243 2 1: GGA WC 0 3 Ex -0.009236821 -0.022358761 0.013121940 2 @@ -4092,7 +4134,7 @@ 1: GGA PBEGcGxLO 0 2 Ex -0.143944598 -0.156955877 0.013011278 2 1: GGA PBEGcGxLO 0 3 Ex -0.006093439 -0.026422400 0.020328960 2 1: GGA PBEGcGxLO 0 4 Ex 0.006843132 -0.017615033 0.024458165 2 -1: GGA PBEGcGxHEG 0 1 Ex -0.121697883 -0.115001029 0.006696854 2 +1: GGA PBEGcGxHEG 0 1 Ex -0.121697883 -0.115001029 0.006696855 2 1: GGA PBEGcGxHEG 0 2 Ex -0.130997329 -0.137694182 0.006696853 2 1: GGA PBEGcGxHEG 0 3 Ex -0.008475190 -0.018933982 0.010458791 2 1: GGA PBEGcGxHEG 0 4 Ex 0.009517917 -0.003066652 0.012584569 2 @@ -4132,24 +4174,24 @@ 1: 4 0.000107134 0.009286367 -0.000245850 0.002508686 1: GGA PW91 0 1 Ex -0.127386993 -0.134726813 0.007339820 2 1: GGA PW91 0 2 Ex -0.139049569 -0.131709748 0.007339821 2 -1: GGA PW91 0 3 Ex 0.000132176 -0.006092627 0.006224802 2 +1: GGA PW91 0 3 Ex 0.000132176 -0.006092628 0.006224803 2 1: GGA PW91 0 4 Ex 0.004092851 0.014751301 0.010658450 2 -1: GGA PBE 0 1 Ex -0.228533484 -0.228305865 0.000227619 2 +1: GGA PBE 0 1 Ex -0.228533484 -0.228305865 0.000227620 2 1: GGA PBE 0 2 Ex -0.204809531 -0.205037139 0.000227608 2 -1: GGA PBE 0 3 Ex -0.000268871 -0.000037421 0.000231450 2 -1: GGA PBE 0 4 Ex -0.008325657 -0.008657330 0.000331672 2 +1: GGA PBE 0 3 Ex -0.000268871 -0.000037417 0.000231454 2 +1: GGA PBE 0 4 Ex -0.008325657 -0.008657329 0.000331672 2 1: GGA revPBE 0 1 Ex -0.279293907 -0.278743689 0.000550218 2 1: GGA revPBE 0 2 Ex -0.249252826 -0.249803029 0.000550204 2 1: GGA revPBE 0 3 Ex -0.000340465 0.000201888 0.000542353 2 1: GGA revPBE 0 4 Ex -0.010542583 -0.011343893 0.000801310 2 1: GGA LYP 0 1 Ex -0.185458678 -0.098780893 0.086677785 2 -1: GGA LYP 0 1 Ec -0.570805299 -0.353272506 0.217532793 2 +1: GGA LYP 0 1 Ec -0.570805299 -0.353272506 0.217532792 2 1: GGA LYP 0 2 Ex -0.160432655 -0.247110441 0.086677785 2 1: GGA LYP 0 2 Ec -0.142046525 -0.359579318 0.217532793 2 -1: GGA LYP 0 3 Ex -0.000283628 0.017696068 0.017979695 2 -1: GGA LYP 0 3 Ec -0.004859256 -0.043260500 0.038401244 2 +1: GGA LYP 0 3 Ex -0.000283628 0.017696053 0.017979680 2 +1: GGA LYP 0 3 Ec -0.004859256 -0.043260507 0.038401251 2 1: GGA LYP 0 4 Ex -0.008782604 -0.132857380 0.124074776 2 -1: GGA LYP 0 4 Ec -0.150468122 -0.459157727 0.308689605 2 +1: GGA LYP 0 4 Ec -0.150468122 -0.459157726 0.308689605 2 1: GGA WC 0 1 Ex -0.226948412 -0.226582563 0.000365849 2 1: GGA WC 0 2 Ex -0.203279465 -0.203645303 0.000365838 2 1: GGA WC 0 3 Ex -0.000268248 0.000010055 0.000278302 2 @@ -4160,7 +4202,7 @@ 1: GGA PBEJsJrLO 0 4 Ex -0.008394605 -0.008878714 0.000484109 2 1: GGA PBEJsJrHEG 0 1 Ex -0.197413435 -0.197257807 0.000155628 2 1: GGA PBEJsJrHEG 0 2 Ex -0.177090712 -0.177246331 0.000155618 2 -1: GGA PBEJsJrHEG 0 3 Ex -0.000230324 -0.000072028 0.000158295 2 +1: GGA PBEJsJrHEG 0 3 Ex -0.000230324 -0.000072025 0.000158299 2 1: GGA PBEJsJrHEG 0 4 Ex -0.007132033 -0.007358788 0.000226754 2 1: GGA PBEGcGxLO 0 1 Ex -0.225143387 -0.224734117 0.000409270 2 1: GGA PBEGcGxLO 0 2 Ex -0.201089754 -0.201499012 0.000409259 2 @@ -4176,20 +4218,20 @@ 1: GGA PBESOL 0 4 Ex -0.008441355 -0.009037225 0.000595870 2 1: GGA AM05 0 1 Ex -0.152767127 -0.095932929 0.056834198 2 1: GGA AM05 0 2 Ex -0.132152156 -0.188986354 0.056834198 2 -1: GGA AM05 0 3 Ex -0.000233636 0.011772014 0.012005650 2 +1: GGA AM05 0 3 Ex -0.000233636 0.011772037 0.012005672 2 1: GGA AM05 0 3 Ec 0.000058232 0.000056317 0.000001915 2 1: GGA AM05 0 4 Ex -0.007234595 -0.088596805 0.081362211 2 1: GGA PW86 0 1 Ex -0.223353766 -0.198562640 0.024791126 2 1: GGA PW86 0 2 Ex -0.194952309 -0.219743417 0.024791108 2 -1: GGA PW86 0 3 Ex -0.000321883 0.005661927 0.005983810 2 +1: GGA PW86 0 3 Ex -0.000321883 0.005661920 0.005983802 2 1: GGA PW86 0 4 Ex -0.009967175 -0.045481406 0.035514231 2 -1: GGA B88 0 1 Ex -0.185456621 -0.098779493 0.086677128 2 -1: GGA B88 0 2 Ex -0.160431430 -0.247108525 0.086677094 2 -1: GGA B88 0 3 Ex -0.000283618 0.017696135 0.017979753 2 +1: GGA B88 0 1 Ex -0.185456621 -0.098779492 0.086677128 2 +1: GGA B88 0 2 Ex -0.160431430 -0.247108525 0.086677095 2 +1: GGA B88 0 3 Ex -0.000283618 0.017696112 0.017979731 2 1: GGA B88 0 4 Ex -0.008782312 -0.132855882 0.124073570 2 1: GGA C09 0 1 Ex -0.284649803 -0.286307566 0.001657764 2 1: GGA C09 0 2 Ex -0.249951186 -0.248293408 0.001657778 2 -1: GGA C09 0 3 Ex -0.000393250 0.000543784 0.000937035 2 +1: GGA C09 0 3 Ex -0.000393250 0.000543788 0.000937038 2 1: GGA C09 0 4 Ex -0.012177093 -0.009845328 0.002331766 2 1: GGA BH 0 1 Ex -0.225756671 -0.201730479 0.024026192 2 1: GGA BH 0 2 Ex -0.197596738 -0.221622912 0.024026174 2 @@ -4207,16 +4249,16 @@ 1: GGA LYP 0 2 Ec -0.000399843 -0.001206934 0.000807091 2 1: GGA AM05 0 1 Ex -0.023038960 0.811771855 0.834810816 2 1: GGA AM05 0 2 Ex -0.022981484 -0.857792300 0.834810816 2 -1: GGA AM05 0 3 Ex 0.000794355 0.319393863 0.318599507 2 -1: GGA AM05 0 4 Ex 0.000370894 -0.617300674 0.617671568 2 +1: GGA AM05 0 3 Ex 0.000794355 0.319393862 0.318599507 2 +1: GGA AM05 0 4 Ex 0.000370894 -0.617300673 0.617671567 2 1: GGA PW86 0 1 Ex -0.010136000 0.027421968 0.037557967 2 1: GGA PW86 0 2 Ex -0.010128846 -0.047687240 0.037558394 2 1: GGA PW86 0 3 Ex 0.000098873 0.014391539 0.014292666 2 1: GGA PW86 0 4 Ex 0.000046165 -0.027651072 0.027697237 2 1: GGA B88 0 1 Ex -0.030126586 1.579456003 1.609582589 2 -1: GGA B88 0 2 Ex -0.030043534 -1.639634021 1.609590487 2 +1: GGA B88 0 2 Ex -0.030043534 -1.639634021 1.609590488 2 1: GGA B88 0 3 Ex 0.001147841 0.615580845 0.614433003 2 -1: GGA B88 0 4 Ex 0.000535940 -1.190627777 1.191163717 2 +1: GGA B88 0 4 Ex 0.000535940 -1.190627776 1.191163716 2 1: GGA BH 0 1 Ex -0.009998714 0.027050491 0.037049205 2 1: GGA BH 0 2 Ex -0.009991657 -0.047041283 0.037049626 2 1: GGA BH 0 3 Ex 0.000097533 0.014196590 0.014099057 2 @@ -4229,17 +4271,17 @@ 1: 4 0.142428659 -14.146602308 -10.562647373 -14.480169970 1: GGA PW91 0 1 Ex -1.429491870 -1.912553821 0.483061952 2 1: GGA PW91 0 2 Ex -1.432004337 -0.948942391 0.483061946 2 -1: GGA PW91 0 3 Ex -0.000898632 0.016314078 0.017212710 2 -1: GGA PW91 0 4 Ex 0.002512669 0.250180122 0.247667453 2 +1: GGA PW91 0 3 Ex -0.000898632 0.016314071 0.017212702 2 +1: GGA PW91 0 4 Ex 0.002512669 0.250180125 0.247667456 2 1: GGA PBE 0 1 Ex -1.443260027 -1.904030110 0.460770083 2 1: GGA PBE 0 2 Ex -1.470735067 -1.009964990 0.460770077 2 -1: GGA PBE 0 3 Ex -0.009826971 -0.005474977 0.004351994 2 +1: GGA PBE 0 3 Ex -0.009826971 -0.005474981 0.004351990 2 1: GGA PBE 0 4 Ex 0.027477248 0.259400155 0.231922908 2 -1: GGA RPBE 0 1 Ex -1.318882341 -1.970122044 0.651239703 2 -1: GGA RPBE 0 2 Ex -1.352282952 -0.701043257 0.651239695 2 -1: GGA RPBE 0 3 Ex -0.011946365 0.005597942 0.017544307 2 -1: GGA RPBE 0 4 Ex 0.033403296 0.365271455 0.331868159 2 -1: GGA revPBE 0 1 Ex -1.324191285 -1.960798542 0.636607257 2 +1: GGA RPBE 0 1 Ex -1.318882341 -1.970122043 0.651239703 2 +1: GGA RPBE 0 2 Ex -1.352282952 -0.701043257 0.651239696 2 +1: GGA RPBE 0 3 Ex -0.011946365 0.005597938 0.017544303 2 +1: GGA RPBE 0 4 Ex 0.033403296 0.365271457 0.331868160 2 +1: GGA revPBE 0 1 Ex -1.324191285 -1.960798542 0.636607256 2 1: GGA revPBE 0 2 Ex -1.328844052 -0.692236802 0.636607250 2 1: GGA revPBE 0 3 Ex -0.001664151 0.026815522 0.028479673 2 1: GGA revPBE 0 4 Ex 0.004653141 0.333116597 0.328463456 2 @@ -4248,57 +4290,57 @@ 1: GGA LYP 0 2 Ex -1.323487114 -0.746815008 0.576672106 2 1: GGA LYP 0 2 Ec -0.089762024 -0.119179920 0.029417896 2 1: GGA LYP 0 3 Ex 0.014284622 0.057063531 0.042778909 2 -1: GGA LYP 0 3 Ec -0.005276990 -0.021497110 0.016220119 2 +1: GGA LYP 0 3 Ec -0.005276990 -0.021497109 0.016220119 2 1: GGA LYP 0 4 Ex -0.039941309 0.263671031 0.303612340 2 1: GGA LYP 0 4 Ec 0.014755021 -0.005753713 0.020508734 2 1: GGA WC 0 1 Ex -1.417300440 -1.843877034 0.426576594 2 1: GGA WC 0 2 Ex -1.365440720 -0.938864132 0.426576588 2 -1: GGA WC 0 3 Ex 0.018548617 0.056068473 0.037519856 2 -1: GGA WC 0 4 Ex -0.051863888 0.174825814 0.226689701 2 -1: GGA PBEJsJrLO 0 1 Ex -1.403600971 -1.823898267 0.420297296 2 +1: GGA WC 0 3 Ex 0.018548617 0.056068465 0.037519848 2 +1: GGA WC 0 4 Ex -0.051863888 0.174825810 0.226689698 2 +1: GGA PBEJsJrLO 0 1 Ex -1.403600971 -1.823898266 0.420297296 2 1: GGA PBEJsJrLO 0 2 Ex -1.397988318 -0.977691028 0.420297290 2 1: GGA PBEJsJrLO 0 3 Ex 0.002007472 0.018701240 0.016693768 2 -1: GGA PBEJsJrLO 0 4 Ex -0.005613104 0.210488955 0.216102058 2 +1: GGA PBEJsJrLO 0 4 Ex -0.005613104 0.210488953 0.216102056 2 1: GGA PBEJsJrHEG 0 1 Ex -1.473530801 -1.790097200 0.316566399 2 -1: GGA PBEJsJrHEG 0 2 Ex -1.480418114 -1.163851720 0.316566394 2 +1: GGA PBEJsJrHEG 0 2 Ex -1.480418114 -1.163851719 0.316566395 2 1: GGA PBEJsJrHEG 0 3 Ex -0.002463379 0.000416908 0.002880287 2 1: GGA PBEJsJrHEG 0 4 Ex 0.006887867 0.166188391 0.159300524 2 -1: GGA PBEGcGxLO 0 1 Ex -1.395490287 -1.785640219 0.390149932 2 +1: GGA PBEGcGxLO 0 1 Ex -1.395490287 -1.785640219 0.390149933 2 1: GGA PBEGcGxLO 0 2 Ex -1.374497135 -0.984347208 0.390149927 2 -1: GGA PBEGcGxLO 0 3 Ex 0.007508601 0.028955214 0.021446613 2 -1: GGA PBEGcGxLO 0 4 Ex -0.020994839 0.181734558 0.202729397 2 +1: GGA PBEGcGxLO 0 3 Ex 0.007508601 0.028955210 0.021446609 2 +1: GGA PBEGcGxLO 0 4 Ex -0.020994839 0.181734560 0.202729399 2 1: GGA PBEGcGxHEG 0 1 Ex -1.455471068 -1.758801484 0.303330416 2 -1: GGA PBEGcGxHEG 0 2 Ex -1.449531629 -1.146201218 0.303330411 2 -1: GGA PBEGcGxHEG 0 3 Ex 0.002124354 0.010009989 0.007885635 2 -1: GGA PBEGcGxHEG 0 4 Ex -0.005939917 0.148533260 0.154473178 2 -1: GGA PBESOL 0 1 Ex -1.395490287 -1.785640219 0.390149932 2 +1: GGA PBEGcGxHEG 0 2 Ex -1.449531629 -1.146201218 0.303330410 2 +1: GGA PBEGcGxHEG 0 3 Ex 0.002124354 0.010009985 0.007885632 2 +1: GGA PBEGcGxHEG 0 4 Ex -0.005939917 0.148533262 0.154473179 2 +1: GGA PBESOL 0 1 Ex -1.395490287 -1.785640219 0.390149933 2 1: GGA PBESOL 0 2 Ex -1.374497135 -0.984347208 0.390149927 2 -1: GGA PBESOL 0 3 Ex 0.007508601 0.028955214 0.021446613 2 -1: GGA PBESOL 0 4 Ex -0.020994839 0.181734558 0.202729397 2 +1: GGA PBESOL 0 3 Ex 0.007508601 0.028955210 0.021446609 2 +1: GGA PBESOL 0 4 Ex -0.020994839 0.181734560 0.202729399 2 1: GGA AM05 0 1 Ex -1.339655204 -1.658427184 0.318771980 2 1: GGA AM05 0 1 Ec -0.079514682 -0.075837045 0.003677637 2 1: GGA AM05 0 2 Ex -1.272836548 -0.954064567 0.318771980 2 1: GGA AM05 0 2 Ec -0.081393721 -0.085071358 0.003677637 2 1: GGA AM05 0 3 Ex 0.023898965 0.061019655 0.037120690 2 1: GGA AM05 0 3 Ec -0.000672074 -0.000198636 0.000473438 2 -1: GGA AM05 0 4 Ex -0.066824027 0.105825011 0.172649037 2 +1: GGA AM05 0 4 Ex -0.066824027 0.105825013 0.172649040 2 1: GGA AM05 0 4 Ec 0.001879190 0.000209840 0.001669350 2 -1: GGA PW86 0 1 Ex -1.519180896 -1.957330787 0.438149891 2 +1: GGA PW86 0 1 Ex -1.519180896 -1.957330786 0.438149891 2 1: GGA PW86 0 2 Ex -1.534581935 -1.096432051 0.438149884 2 1: GGA PW86 0 3 Ex -0.005508475 0.000958208 0.006466683 2 1: GGA PW86 0 4 Ex 0.015402277 0.236772293 0.221370016 2 1: GGA B88 0 1 Ex -1.361444390 -1.937654313 0.576209923 2 -1: GGA B88 0 2 Ex -1.321613562 -0.745403646 0.576209916 2 -1: GGA B88 0 3 Ex 0.014246255 0.057004046 0.042757791 2 +1: GGA B88 0 2 Ex -1.321613562 -0.745403645 0.576209916 2 +1: GGA B88 0 3 Ex 0.014246255 0.057004042 0.042757787 2 1: GGA B88 0 4 Ex -0.039834029 0.263539614 0.303373643 2 1: GGA C09 0 1 Ex -1.290712272 -1.776998015 0.486285743 2 1: GGA C09 0 2 Ex -1.201674897 -0.715389161 0.486285737 2 1: GGA C09 0 3 Ex 0.031845913 0.090980098 0.059134184 2 -1: GGA C09 0 4 Ex -0.089044531 0.175227506 0.264272037 2 -1: GGA BH 0 1 Ex -1.208428632 -1.810278960 0.601850328 2 -1: GGA BH 0 2 Ex -1.085747353 -0.483897032 0.601850321 2 -1: GGA BH 0 3 Ex 0.043879297 0.128376100 0.084496804 2 -1: GGA BH 0 4 Ex -0.122691139 0.208429238 0.331120376 2 +1: GGA C09 0 4 Ex -0.089044531 0.175227504 0.264272035 2 +1: GGA BH 0 1 Ex -1.208428632 -1.810278959 0.601850327 2 +1: GGA BH 0 2 Ex -1.085747353 -0.483897032 0.601850322 2 +1: GGA BH 0 3 Ex 0.043879297 0.128376093 0.084496796 2 +1: GGA BH 0 4 Ex -0.122691139 0.208429240 0.331120378 2 1: 1: iSpin dens gradDens 1: 1 0.088985179 0.651257847 -0.335558150 0.699917295 @@ -4308,7 +4350,7 @@ 1: GGA PW91 0 1 Ex -0.852044354 -0.068708936 0.783335418 2 1: GGA PW91 0 2 Ex -0.549629975 -1.332965404 0.783335430 2 1: GGA PW91 0 3 Ex 0.044939069 6.752042800 6.707103732 2 -1: GGA PW91 0 4 Ex 0.050322276 -3.585543066 3.635865342 2 +1: GGA PW91 0 4 Ex 0.050322276 -3.585543096 3.635865372 2 1: GGA PBE 0 1 Ex -0.744042751 0.420429881 1.164472631 2 1: GGA PBE 0 2 Ex -0.564211126 -1.728683768 1.164472643 2 1: GGA PBE 0 3 Ex 0.026723153 8.699462831 8.672739678 2 @@ -4319,14 +4361,14 @@ 1: GGA RPBE 0 4 Ex 0.059321087 -5.021572620 5.080893707 2 1: GGA revPBE 0 1 Ex -0.737826416 1.257261051 1.995087467 2 1: GGA revPBE 0 2 Ex -0.507984056 -2.503071535 1.995087478 2 -1: GGA revPBE 0 3 Ex 0.034154796 14.444764882 14.410610086 2 +1: GGA revPBE 0 3 Ex 0.034154796 14.444764853 14.410610056 2 1: GGA revPBE 0 4 Ex 0.038246166 -6.836001545 6.874247712 2 1: GGA LYP 0 1 Ex -0.514891899 2.530169047 3.045060947 2 1: GGA LYP 0 1 Ec -0.294848853 -0.730176574 0.435327721 2 1: GGA LYP 0 2 Ex -0.486097929 -3.531158876 3.045060947 2 1: GGA LYP 0 2 Ec -0.019900213 0.415427508 0.435327721 2 1: GGA LYP 0 3 Ex 0.004278812 20.305362642 20.301083830 2 -1: GGA LYP 0 3 Ec 0.040857633 -2.719234595 2.760092228 2 +1: GGA LYP 0 3 Ec 0.040857633 -2.719234599 2.760092232 2 1: GGA LYP 0 4 Ex 0.004791366 -8.974863887 8.979655253 2 1: GGA LYP 0 4 Ec 0.045751929 1.202521808 1.156769879 2 1: GGA WC 0 1 Ex -0.700448930 0.638931682 1.339380612 2 @@ -4336,7 +4378,7 @@ 1: GGA PBEJsJrLO 0 1 Ex -0.683386836 0.591099867 1.274486704 2 1: GGA PBEJsJrLO 0 2 Ex -0.528124860 -1.802611574 1.274486714 2 1: GGA PBEJsJrLO 0 3 Ex 0.023072079 9.272394836 9.249322756 2 -1: GGA PBEJsJrLO 0 4 Ex 0.025835862 -4.404495776 4.430331637 2 +1: GGA PBEJsJrLO 0 4 Ex 0.025835862 -4.404495806 4.430331667 2 1: GGA PBEJsJrHEG 0 1 Ex -0.684869790 0.113608215 0.798478005 2 1: GGA PBEJsJrHEG 0 2 Ex -0.560533708 -1.359011723 0.798478015 2 1: GGA PBEJsJrHEG 0 3 Ex 0.018476462 5.966988742 5.948512281 2 @@ -4346,7 +4388,7 @@ 1: GGA PBEGcGxLO 0 3 Ex 0.020110106 9.399587184 9.379477079 2 1: GGA PBEGcGxLO 0 4 Ex 0.022519076 -4.412276059 4.434795135 2 1: GGA PBEGcGxHEG 0 1 Ex -0.662260718 0.181920528 0.844181246 2 -1: GGA PBEGcGxHEG 0 2 Ex -0.545614881 -1.389796137 0.844181256 2 +1: GGA PBEGcGxHEG 0 2 Ex -0.545614881 -1.389796136 0.844181255 2 1: GGA PBEGcGxHEG 0 3 Ex 0.017333684 6.219511807 6.202178123 2 1: GGA PBEGcGxHEG 0 4 Ex 0.019410069 -2.982715890 3.002125959 2 1: GGA PBESOL 0 1 Ex -0.650187710 0.661495627 1.311683337 2 @@ -4368,14 +4410,14 @@ 1: GGA B88 0 1 Ex -0.514782290 2.529957592 3.044739882 2 1: GGA B88 0 2 Ex -0.486004164 -3.530744058 3.044739893 2 1: GGA B88 0 3 Ex 0.004276457 20.303231150 20.298954693 2 -1: GGA B88 0 4 Ex 0.004788730 -8.973929077 8.978717807 2 +1: GGA B88 0 4 Ex 0.004788730 -8.973929048 8.978717777 2 1: GGA C09 0 1 Ex -0.487889001 2.232498890 2.720387891 2 1: GGA C09 0 2 Ex -0.431036965 -3.151424866 2.720387901 2 1: GGA C09 0 3 Ex 0.008448267 18.223665088 18.215216821 2 1: GGA C09 0 4 Ex 0.009460277 -8.083032012 8.092492289 2 1: GGA BH 0 1 Ex -0.673208471 1.358358588 2.031567059 2 1: GGA BH 0 2 Ex -0.388475507 -2.420042576 2.031567070 2 -1: GGA BH 0 3 Ex 0.042311593 15.063289374 15.020977781 2 +1: GGA BH 0 3 Ex 0.042311593 15.063289404 15.020977811 2 1: GGA BH 0 4 Ex 0.047380058 -7.262328535 7.309708593 2 1: 1: iSpin dens gradDens @@ -4392,35 +4434,35 @@ 1: GGA PBE 0 3 Ex 0.072362790 -0.063528644 0.135891434 2 1: GGA PBE 0 4 Ex -0.052524404 -0.170941792 0.118417388 2 1: GGA RPBE 0 1 Ex -1.673979626 -1.711944834 0.037965207 2 -1: GGA RPBE 0 2 Ex -1.254534609 -1.216569413 0.037965196 2 +1: GGA RPBE 0 2 Ex -1.254534609 -1.216569412 0.037965196 2 1: GGA RPBE 0 3 Ex 0.202839184 0.034274541 0.168564644 2 -1: GGA RPBE 0 4 Ex -0.147230465 -0.325382187 0.178151722 2 -1: GGA revPBE 0 1 Ex -1.445357174 -1.526773764 0.081416589 2 -1: GGA revPBE 0 2 Ex -1.221642846 -1.140226266 0.081416580 2 +1: GGA RPBE 0 4 Ex -0.147230465 -0.325382187 0.178151723 2 +1: GGA revPBE 0 1 Ex -1.445357174 -1.526773764 0.081416590 2 +1: GGA revPBE 0 2 Ex -1.221642846 -1.140226266 0.081416579 2 1: GGA revPBE 0 3 Ex 0.108185889 -0.077630491 0.185816380 2 1: GGA revPBE 0 4 Ex -0.078526537 -0.218551602 0.140025065 2 1: GGA LYP 0 1 Ex -1.037817490 -1.183769837 0.145952348 2 1: GGA LYP 0 1 Ec -0.195474817 -0.158081876 0.037392941 2 1: GGA LYP 0 2 Ex -1.180177388 -1.034225041 0.145952347 2 1: GGA LYP 0 2 Ec -0.097922715 -0.135315655 0.037392941 2 -1: GGA LYP 0 3 Ex -0.068843745 -0.272058250 0.203214505 2 +1: GGA LYP 0 3 Ex -0.068843745 -0.272058249 0.203214505 2 1: GGA LYP 0 3 Ec 0.047175167 0.038900457 0.008274710 2 1: GGA LYP 0 4 Ex 0.049970111 -0.022096306 0.072066416 2 1: GGA LYP 0 4 Ec -0.034242012 -0.098906461 0.064664449 2 -1: GGA WC 0 1 Ex -1.394819120 -1.443456189 0.048637069 2 +1: GGA WC 0 1 Ex -1.394819120 -1.443456190 0.048637070 2 1: GGA WC 0 2 Ex -1.301268619 -1.252631559 0.048637060 2 -1: GGA WC 0 3 Ex 0.045240035 -0.067142635 0.112382670 2 -1: GGA WC 0 4 Ex -0.032837400 -0.118385759 0.085548359 2 -1: GGA PBEJsJrLO 0 1 Ex -1.344090312 -1.396101248 0.052010935 2 +1: GGA WC 0 3 Ex 0.045240035 -0.067142634 0.112382670 2 +1: GGA WC 0 4 Ex -0.032837400 -0.118385760 0.085548360 2 +1: GGA PBEJsJrLO 0 1 Ex -1.344090312 -1.396101247 0.052010935 2 1: GGA PBEJsJrLO 0 2 Ex -1.258591780 -1.206580855 0.052010925 2 1: GGA PBEJsJrLO 0 3 Ex 0.041346188 -0.081295821 0.122642009 2 -1: GGA PBEJsJrLO 0 4 Ex -0.030011058 -0.124887790 0.094876732 2 +1: GGA PBEJsJrLO 0 4 Ex -0.030011058 -0.124887791 0.094876733 2 1: GGA PBEJsJrHEG 0 1 Ex -1.337859738 -1.370989735 0.033129997 2 1: GGA PBEJsJrHEG 0 2 Ex -1.298847429 -1.265717442 0.033129987 2 1: GGA PBEJsJrHEG 0 3 Ex 0.018865941 -0.074517061 0.093383002 2 1: GGA PBEJsJrHEG 0 4 Ex -0.013693810 -0.095155417 0.081461607 2 1: GGA PBEGcGxLO 0 1 Ex -1.290955652 -1.344618595 0.053662942 2 -1: GGA PBEGcGxLO 0 2 Ex -1.248846892 -1.195183959 0.053662932 2 +1: GGA PBEGcGxLO 0 2 Ex -1.248846892 -1.195183959 0.053662933 2 1: GGA PBEGcGxLO 0 3 Ex 0.020363352 -0.093865903 0.114229255 2 1: GGA PBEGcGxLO 0 4 Ex -0.014780703 -0.095713996 0.080933293 2 1: GGA PBEGcGxHEG 0 1 Ex -1.301990227 -1.336580368 0.034590141 2 @@ -4428,32 +4470,32 @@ 1: GGA PBEGcGxHEG 0 3 Ex 0.008263551 -0.080469775 0.088733326 2 1: GGA PBEGcGxHEG 0 4 Ex -0.005998084 -0.078973937 0.072975853 2 1: GGA PBESOL 0 1 Ex -1.290955652 -1.344618595 0.053662942 2 -1: GGA PBESOL 0 2 Ex -1.248846892 -1.195183959 0.053662932 2 +1: GGA PBESOL 0 2 Ex -1.248846892 -1.195183959 0.053662933 2 1: GGA PBESOL 0 3 Ex 0.020363352 -0.093865903 0.114229255 2 1: GGA PBESOL 0 4 Ex -0.014780703 -0.095713996 0.080933293 2 1: GGA AM05 0 1 Ex -0.932339800 -1.026189817 0.093850017 2 1: GGA AM05 0 1 Ec -0.085167829 -0.084871105 0.000296724 2 -1: GGA AM05 0 2 Ex -1.154092906 -1.060242888 0.093850018 2 +1: GGA AM05 0 2 Ex -1.154092906 -1.060242887 0.093850019 2 1: GGA AM05 0 2 Ec -0.068003632 -0.068300356 0.000296724 2 -1: GGA AM05 0 3 Ex -0.107237462 -0.220940915 0.113703453 2 +1: GGA AM05 0 3 Ex -0.107237462 -0.220940916 0.113703454 2 1: GGA AM05 0 3 Ec 0.008300424 0.009599681 0.001299257 2 -1: GGA AM05 0 4 Ex 0.077838123 0.054873754 0.022964369 2 +1: GGA AM05 0 4 Ex 0.077838123 0.054873755 0.022964368 2 1: GGA AM05 0 4 Ec -0.006024848 -0.004657532 0.001367316 2 1: GGA PW86 0 1 Ex -1.308842987 -1.386035790 0.077192803 2 1: GGA PW86 0 2 Ex -1.319015323 -1.241822531 0.077192792 2 1: GGA PW86 0 3 Ex -0.004919234 -0.151774382 0.146855148 2 1: GGA PW86 0 4 Ex 0.003570617 -0.088794197 0.092364815 2 1: GGA B88 0 1 Ex -1.036913684 -1.182803531 0.145889847 2 -1: GGA B88 0 2 Ex -1.178897821 -1.033007982 0.145889839 2 -1: GGA B88 0 3 Ex -0.068662030 -0.271763215 0.203101185 2 -1: GGA B88 0 4 Ex 0.049838214 -0.022161133 0.071999346 2 +1: GGA B88 0 2 Ex -1.178897821 -1.033007983 0.145889838 2 +1: GGA B88 0 3 Ex -0.068662030 -0.271763214 0.203101184 2 +1: GGA B88 0 4 Ex 0.049838214 -0.022161132 0.071999345 2 1: GGA C09 0 1 Ex -1.063133662 -1.179039688 0.115906026 2 1: GGA C09 0 2 Ex -1.160065253 -1.044159235 0.115906018 2 -1: GGA C09 0 3 Ex -0.046875095 -0.203118732 0.156243637 2 -1: GGA C09 0 4 Ex 0.034024205 -0.016130036 0.050154241 2 -1: GGA BH 0 1 Ex -1.305890082 -1.382037904 0.076147821 2 +1: GGA C09 0 3 Ex -0.046875095 -0.203118732 0.156243638 2 +1: GGA C09 0 4 Ex 0.034024205 -0.016130037 0.050154241 2 +1: GGA BH 0 1 Ex -1.305890082 -1.382037903 0.076147821 2 1: GGA BH 0 2 Ex -1.173362822 -1.097215009 0.076147813 2 -1: GGA BH 0 3 Ex 0.064088785 -0.084036473 0.148125258 2 +1: GGA BH 0 3 Ex 0.064088785 -0.084036474 0.148125259 2 1: GGA BH 0 4 Ex -0.046518731 -0.142121891 0.095603160 2 1: 1: iSpin dens gradDens @@ -4468,7 +4510,7 @@ 1: GGA PBE 0 1 Ex -0.366718905 -0.367611549 0.000892645 2 1: GGA PBE 0 2 Ex -0.336289036 -0.335396408 0.000892628 2 1: GGA PBE 0 3 Ex 0.051502808 0.044621784 0.006881023 2 -1: GGA PBE 0 4 Ex 0.021551326 0.037365234 0.015813909 2 +1: GGA PBE 0 4 Ex 0.021551326 0.037365235 0.015813909 2 1: GGA RPBE 0 1 Ex -0.398068185 -0.398070767 0.000002582 2 1: GGA RPBE 0 2 Ex -0.355195924 -0.355193359 0.000002565 2 1: GGA RPBE 0 3 Ex 0.072561660 0.072542433 0.000019228 2 @@ -4482,9 +4524,9 @@ 1: GGA LYP 0 2 Ex -0.295953364 -0.318676775 0.022723411 2 1: GGA LYP 0 2 Ec -2.351662340 -2.207881499 0.143780841 2 1: GGA LYP 0 3 Ex -0.019191801 -0.061002477 0.041810676 2 -1: GGA LYP 0 3 Ec -1.167701017 -1.582668498 0.414967481 2 +1: GGA LYP 0 3 Ec -1.167701017 -1.582668498 0.414967482 2 1: GGA LYP 0 4 Ex -0.008030800 0.107929696 0.115960496 2 -1: GGA LYP 0 4 Ec -0.488623942 0.401547485 0.890171427 2 +1: GGA LYP 0 4 Ec -0.488623942 0.401547486 0.890171428 2 1: GGA WC 0 1 Ex -0.364468094 -0.365357441 0.000889348 2 1: GGA WC 0 2 Ex -0.334614775 -0.333725444 0.000889331 2 1: GGA WC 0 3 Ex 0.050526992 0.043552166 0.006974826 2 @@ -4520,7 +4562,7 @@ 1: GGA PW86 0 1 Ex -0.351966084 -0.348600767 0.003365317 2 1: GGA PW86 0 2 Ex -0.353773124 -0.357138466 0.003365341 2 1: GGA PW86 0 3 Ex -0.003058431 -0.027497879 0.024439448 2 -1: GGA PW86 0 4 Ex -0.001279799 0.059500839 0.060780638 2 +1: GGA PW86 0 4 Ex -0.001279799 0.059500840 0.060780638 2 1: GGA B88 0 1 Ex -0.284603582 -0.261880259 0.022723324 2 1: GGA B88 0 2 Ex -0.295943875 -0.318667239 0.022723364 2 1: GGA B88 0 3 Ex -0.019193540 -0.061002669 0.041809129 2 @@ -4530,7 +4572,7 @@ 1: GGA C09 0 3 Ex 0.048210363 0.033997825 0.014212539 2 1: GGA C09 0 4 Ex 0.020173604 0.052795424 0.032621820 2 1: GGA BH 0 1 Ex -0.357682377 -0.354295471 0.003386906 2 -1: GGA BH 0 2 Ex -0.356437320 -0.359824250 0.003386930 2 +1: GGA BH 0 2 Ex -0.356437320 -0.359824250 0.003386929 2 1: GGA BH 0 3 Ex 0.002107268 -0.021087600 0.023194868 2 1: GGA BH 0 4 Ex 0.000881785 0.058703400 0.057821615 2 1: @@ -4543,23 +4585,23 @@ 1: GGA PW91 0 2 Ex -1.167522968 -1.052780180 0.114742787 2 1: GGA PW91 0 3 Ex -0.013342336 -0.088624123 0.075281787 2 1: GGA PW91 0 4 Ex -0.053233691 0.091049114 0.144282806 2 -1: GGA PBE 0 1 Ex -1.274692518 -1.395555779 0.120863260 2 -1: GGA PBE 0 2 Ex -1.154555467 -1.033692204 0.120863264 2 +1: GGA PBE 0 1 Ex -1.274692518 -1.395555779 0.120863261 2 +1: GGA PBE 0 2 Ex -1.154555467 -1.033692203 0.120863264 2 1: GGA PBE 0 3 Ex -0.013774326 -0.093033392 0.079259066 2 -1: GGA PBE 0 4 Ex -0.054957256 0.097012112 0.151969368 2 +1: GGA PBE 0 4 Ex -0.054957256 0.097012111 0.151969367 2 1: GGA RPBE 0 1 Ex -1.259742281 -1.402860476 0.143118195 2 -1: GGA RPBE 0 2 Ex -1.130687950 -0.987569752 0.143118198 2 -1: GGA RPBE 0 3 Ex -0.014796737 -0.108582925 0.093786188 2 +1: GGA RPBE 0 2 Ex -1.130687950 -0.987569752 0.143118199 2 +1: GGA RPBE 0 3 Ex -0.014796737 -0.108582929 0.093786192 2 1: GGA RPBE 0 4 Ex -0.059036508 0.120898637 0.179935145 2 1: GGA revPBE 0 1 Ex -1.263991282 -1.400896565 0.136905283 2 -1: GGA revPBE 0 2 Ex -1.137362403 -1.000457117 0.136905286 2 +1: GGA revPBE 0 2 Ex -1.137362403 -1.000457116 0.136905287 2 1: GGA revPBE 0 3 Ex -0.014518647 -0.104248740 0.089730093 2 1: GGA revPBE 0 4 Ex -0.057926973 0.114200823 0.172127796 2 1: GGA LYP 0 1 Ex -1.283057245 -1.401317865 0.118260620 2 1: GGA LYP 0 1 Ec -0.055985497 -0.040541935 0.015443562 2 -1: GGA LYP 0 2 Ex -1.164861522 -1.046600902 0.118260621 2 +1: GGA LYP 0 2 Ex -1.164861522 -1.046600902 0.118260620 2 1: GGA LYP 0 2 Ec -0.061604040 -0.077047602 0.015443562 2 -1: GGA LYP 0 3 Ex -0.013551742 -0.091128908 0.077577166 2 +1: GGA LYP 0 3 Ex -0.013551742 -0.091128904 0.077577162 2 1: GGA LYP 0 3 Ec 0.000644195 0.010646718 0.010002524 2 1: GGA LYP 0 4 Ex -0.054069187 0.094633909 0.148703096 2 1: GGA LYP 0 4 Ec 0.002570229 -0.016816656 0.019386885 2 @@ -4578,39 +4620,39 @@ 1: GGA PBEGcGxLO 0 1 Ex -1.304935024 -1.384291930 0.079356906 2 1: GGA PBEGcGxLO 0 2 Ex -1.185211952 -1.105855043 0.079356909 2 1: GGA PBEGcGxLO 0 3 Ex -0.013726861 -0.065732047 0.052005186 2 -1: GGA PBEGcGxLO 0 4 Ex -0.054767880 0.045004025 0.099771905 2 +1: GGA PBEGcGxLO 0 4 Ex -0.054767880 0.045004024 0.099771904 2 1: GGA PBEGcGxHEG 0 1 Ex -1.309508942 -1.381896000 0.072387059 2 -1: GGA PBEGcGxHEG 0 2 Ex -1.192674519 -1.120287457 0.072387062 2 +1: GGA PBEGcGxHEG 0 2 Ex -1.192674519 -1.120287456 0.072387062 2 1: GGA PBEGcGxHEG 0 3 Ex -0.013395662 -0.060852066 0.047456403 2 1: GGA PBEGcGxHEG 0 4 Ex -0.053446454 0.037567282 0.091013736 2 1: GGA PBESOL 0 1 Ex -1.304935024 -1.384291930 0.079356906 2 1: GGA PBESOL 0 2 Ex -1.185211952 -1.105855043 0.079356909 2 1: GGA PBESOL 0 3 Ex -0.013726861 -0.065732047 0.052005186 2 -1: GGA PBESOL 0 4 Ex -0.054767880 0.045004025 0.099771905 2 +1: GGA PBESOL 0 4 Ex -0.054767880 0.045004024 0.099771904 2 1: GGA AM05 0 1 Ex -1.334078590 -1.373567677 0.039489087 2 1: GGA AM05 0 1 Ec -0.082862320 -0.079322662 0.003539659 2 1: GGA AM05 0 2 Ex -1.210371432 -1.170882345 0.039489087 2 1: GGA AM05 0 2 Ec -0.092607468 -0.096147126 0.003539659 2 -1: GGA AM05 0 3 Ex -0.014183657 -0.039968465 0.025784808 2 +1: GGA AM05 0 3 Ex -0.014183657 -0.039968468 0.025784812 2 1: GGA AM05 0 3 Ec 0.001117331 0.003456462 0.002339131 2 -1: GGA AM05 0 4 Ex -0.056590418 -0.006966041 0.049624377 2 +1: GGA AM05 0 4 Ex -0.056590418 -0.006966040 0.049624378 2 1: GGA AM05 0 4 Ec 0.004457963 0.000002827 0.004455136 2 1: GGA PW86 0 1 Ex -1.223966475 -1.364923711 0.140957236 2 1: GGA PW86 0 2 Ex -1.120968034 -0.980010795 0.140957239 2 1: GGA PW86 0 3 Ex -0.011809297 -0.104406066 0.092596770 2 -1: GGA PW86 0 4 Ex -0.047117119 0.130157975 0.177275094 2 +1: GGA PW86 0 4 Ex -0.047117119 0.130157974 0.177275093 2 1: GGA B88 0 1 Ex -1.281736673 -1.399946910 0.118210236 2 1: GGA B88 0 2 Ex -1.163830838 -1.045620598 0.118210240 2 1: GGA B88 0 3 Ex -0.013518505 -0.091062423 0.077543918 2 1: GGA B88 0 4 Ex -0.053936576 0.094703144 0.148639720 2 1: GGA C09 0 1 Ex -1.312905941 -1.382148518 0.069242577 2 1: GGA C09 0 2 Ex -1.191532120 -1.122289540 0.069242580 2 -1: GGA C09 0 3 Ex -0.013916128 -0.059263125 0.045346997 2 +1: GGA C09 0 3 Ex -0.013916128 -0.059263129 0.045347001 2 1: GGA C09 0 4 Ex -0.055523022 0.031525085 0.087048107 2 1: GGA BH 0 1 Ex -1.309761082 -1.384035342 0.074274260 2 1: GGA BH 0 2 Ex -1.186564553 -1.112290290 0.074274263 2 1: GGA BH 0 3 Ex -0.014125110 -0.062758815 0.048633704 2 -1: GGA BH 0 4 Ex -0.056356829 0.037014702 0.093371531 2 +1: GGA BH 0 4 Ex -0.056356829 0.037014700 0.093371529 2 1: 1: iSpin dens gradDens 1: 1 0.296951637 -2.714165540 -0.549283373 -1.460651500 @@ -4619,11 +4661,11 @@ 1: 4 -0.077305335 0.012811106 -0.004145622 0.936752474 1: GGA PW91 0 1 Ex -0.764360847 -1.130722810 0.366361963 2 1: GGA PW91 0 2 Ex -0.741726999 -0.375365019 0.366361980 2 -1: GGA PW91 0 3 Ex -0.014510827 -0.246788684 0.232277857 2 -1: GGA PW91 0 4 Ex 0.048452766 -0.106680451 0.155133218 2 +1: GGA PW91 0 3 Ex -0.014510827 -0.246788685 0.232277858 2 +1: GGA PW91 0 4 Ex 0.048452766 -0.106680451 0.155133217 2 1: GGA PBE 0 1 Ex -0.768948007 -1.133529785 0.364581778 2 1: GGA PBE 0 2 Ex -0.754374811 -0.389793016 0.364581796 2 -1: GGA PBE 0 3 Ex -0.009343048 -0.212126125 0.202783077 2 +1: GGA PBE 0 3 Ex -0.009343048 -0.212126123 0.202783075 2 1: GGA PBE 0 4 Ex 0.031197154 -0.114687058 0.145884212 2 1: GGA RPBE 0 1 Ex -0.714251132 -1.201817457 0.487566325 2 1: GGA RPBE 0 2 Ex -0.699133176 -0.211566833 0.487566344 2 @@ -4633,14 +4675,14 @@ 1: GGA revPBE 0 2 Ex -0.691596375 -0.221598162 0.469998214 2 1: GGA revPBE 0 3 Ex -0.014384430 -0.330487434 0.316103003 2 1: GGA revPBE 0 4 Ex 0.048030718 -0.156412698 0.204443416 2 -1: GGA LYP 0 1 Ex -0.730735965 -1.144189801 0.413453836 2 +1: GGA LYP 0 1 Ex -0.730735965 -1.144189801 0.413453835 2 1: GGA LYP 0 1 Ec -0.075935188 -0.100738671 0.024803483 2 1: GGA LYP 0 2 Ex -0.696001216 -0.282547380 0.413453836 2 1: GGA LYP 0 2 Ec -0.088346506 -0.063543023 0.024803483 2 -1: GGA LYP 0 3 Ex -0.022268858 -0.333018513 0.310749655 2 +1: GGA LYP 0 3 Ex -0.022268858 -0.333018512 0.310749653 2 1: GGA LYP 0 3 Ec 0.007957043 0.088261844 0.080304801 2 1: GGA LYP 0 4 Ex 0.074357428 -0.115275916 0.189633344 2 -1: GGA LYP 0 4 Ec -0.026569177 -0.008312428 0.018256749 2 +1: GGA LYP 0 4 Ec -0.026569177 -0.008312428 0.018256748 2 1: GGA WC 0 1 Ex -0.761155658 -1.058627293 0.297471635 2 1: GGA WC 0 2 Ex -0.721661420 -0.424189769 0.297471651 2 1: GGA WC 0 3 Ex -0.025320223 -0.264820353 0.239500131 2 @@ -4651,21 +4693,21 @@ 1: GGA PBEJsJrLO 0 4 Ex 0.054422899 -0.080242561 0.134665460 2 1: GGA PBEJsJrHEG 0 1 Ex -0.785106635 -1.035767783 0.250661147 2 1: GGA PBEJsJrHEG 0 2 Ex -0.764048640 -0.513387477 0.250661163 2 -1: GGA PBEJsJrHEG 0 3 Ex -0.013500530 -0.152641716 0.139141187 2 +1: GGA PBEJsJrHEG 0 3 Ex -0.013500530 -0.152641717 0.139141188 2 1: GGA PBEJsJrHEG 0 4 Ex 0.045079306 -0.055137184 0.100216490 2 1: GGA PBEGcGxLO 0 1 Ex -0.749931807 -1.032603351 0.282671544 2 1: GGA PBEGcGxLO 0 2 Ex -0.719660210 -0.436988650 0.282671560 2 1: GGA PBEGcGxLO 0 3 Ex -0.019407479 -0.219401609 0.199994131 2 -1: GGA PBEGcGxLO 0 4 Ex 0.064803061 -0.061114453 0.125917515 2 +1: GGA PBEGcGxLO 0 4 Ex 0.064803061 -0.061114453 0.125917514 2 1: GGA PBEGcGxHEG 0 1 Ex -0.777707312 -1.009837192 0.232129880 2 1: GGA PBEGcGxHEG 0 2 Ex -0.752391046 -0.520261151 0.232129895 2 -1: GGA PBEGcGxHEG 0 3 Ex -0.016230557 -0.157820344 0.141589787 2 +1: GGA PBEGcGxHEG 0 3 Ex -0.016230557 -0.157820345 0.141589788 2 1: GGA PBEGcGxHEG 0 4 Ex 0.054195076 -0.042426455 0.096621531 2 1: GGA PBESOL 0 1 Ex -0.749931807 -1.032603351 0.282671544 2 1: GGA PBESOL 0 2 Ex -0.719660210 -0.436988650 0.282671560 2 1: GGA PBESOL 0 3 Ex -0.019407479 -0.219401609 0.199994131 2 -1: GGA PBESOL 0 4 Ex 0.064803061 -0.061114453 0.125917515 2 -1: GGA AM05 0 1 Ex -0.724512780 -0.927869133 0.203356353 2 +1: GGA PBESOL 0 4 Ex 0.064803061 -0.061114453 0.125917514 2 +1: GGA AM05 0 1 Ex -0.724512780 -0.927869133 0.203356352 2 1: GGA AM05 0 1 Ec -0.065999373 -0.059829578 0.006169795 2 1: GGA AM05 0 2 Ex -0.680004654 -0.476648301 0.203356353 2 1: GGA AM05 0 2 Ec -0.069949230 -0.076119025 0.006169795 2 @@ -4673,13 +4715,13 @@ 1: GGA AM05 0 3 Ec 0.002532300 0.003773967 0.001241667 2 1: GGA AM05 0 4 Ex 0.095279507 -0.010384494 0.105664001 2 1: GGA AM05 0 4 Ec -0.008455544 -0.006642630 0.001812914 2 -1: GGA PW86 0 1 Ex -0.798312596 -1.159157671 0.360845075 2 +1: GGA PW86 0 1 Ex -0.798312596 -1.159157670 0.360845074 2 1: GGA PW86 0 2 Ex -0.783051778 -0.422206687 0.360845092 2 1: GGA PW86 0 3 Ex -0.009783890 -0.203037966 0.193254076 2 1: GGA PW86 0 4 Ex 0.032669162 -0.109488500 0.142157662 2 -1: GGA B88 0 1 Ex -0.730432274 -1.143788661 0.413356387 2 +1: GGA B88 0 1 Ex -0.730432274 -1.143788660 0.413356387 2 1: GGA B88 0 2 Ex -0.695731368 -0.282374964 0.413356404 2 -1: GGA B88 0 3 Ex -0.022247160 -0.332945973 0.310698812 2 +1: GGA B88 0 3 Ex -0.022247160 -0.332945972 0.310698811 2 1: GGA B88 0 4 Ex 0.074284977 -0.115310364 0.189595341 2 1: GGA C09 0 1 Ex -0.700381174 -1.015288350 0.314907177 2 1: GGA C09 0 2 Ex -0.649691629 -0.334784436 0.314907193 2 @@ -4698,7 +4740,7 @@ 1: GGA PW91 0 1 Ex -0.403705730 -0.339843836 0.063861895 2 1: GGA PW91 0 2 Ex -0.449937796 -0.513799678 0.063861882 2 1: GGA PW91 0 3 Ex 0.310065530 0.310371108 0.000305577 2 -1: GGA PW91 0 4 Ex 0.031076196 -0.019476445 0.050552641 2 +1: GGA PW91 0 4 Ex 0.031076196 -0.019476444 0.050552639 2 1: GGA PBE 0 1 Ex -0.720046901 -0.657737940 0.062308961 2 1: GGA PBE 0 2 Ex -0.723317623 -0.785626572 0.062308949 2 1: GGA PBE 0 3 Ex 0.021935815 0.022326009 0.000390194 2 @@ -4712,13 +4754,13 @@ 1: GGA revPBE 0 3 Ex -0.091408544 -0.090887766 0.000520777 2 1: GGA revPBE 0 4 Ex -0.009161385 -0.075806110 0.066644725 2 1: GGA LYP 0 1 Ex -0.714189180 -0.659700193 0.054488987 2 -1: GGA LYP 0 1 Ec -0.745679568 -0.628876484 0.116803083 2 +1: GGA LYP 0 1 Ec -0.745679568 -0.628876485 0.116803083 2 1: GGA LYP 0 2 Ex -0.713901997 -0.768390983 0.054488986 2 1: GGA LYP 0 2 Ec -0.681796910 -0.798599993 0.116803083 2 1: GGA LYP 0 3 Ex -0.001926054 0.000960080 0.002886135 2 1: GGA LYP 0 3 Ec -0.428443114 -0.431350496 0.002907382 2 1: GGA LYP 0 4 Ex -0.000193038 -0.069521345 0.069328307 2 -1: GGA LYP 0 4 Ec -0.042940542 -0.100815864 0.057875322 2 +1: GGA LYP 0 4 Ec -0.042940542 -0.100815863 0.057875321 2 1: GGA WC 0 1 Ex -0.717043749 -0.664913870 0.052129879 2 1: GGA WC 0 2 Ex -0.720211114 -0.772340980 0.052129866 2 1: GGA WC 0 3 Ex 0.021242634 0.021571352 0.000328718 2 @@ -4727,19 +4769,19 @@ 1: GGA PBEJsJrLO 0 2 Ex -0.713264809 -0.768150194 0.054885385 2 1: GGA PBEJsJrLO 0 3 Ex 0.014359416 0.014704960 0.000345544 2 1: GGA PBEJsJrLO 0 4 Ex 0.001439167 -0.042835084 0.044274251 2 -1: GGA PBEJsJrHEG 0 1 Ex -0.677035405 -0.634211011 0.042824394 2 +1: GGA PBEJsJrHEG 0 1 Ex -0.677035405 -0.634211012 0.042824394 2 1: GGA PBEJsJrHEG 0 2 Ex -0.688930438 -0.731754820 0.042824382 2 1: GGA PBEJsJrHEG 0 3 Ex 0.079776656 0.080044819 0.000268163 2 1: GGA PBEJsJrHEG 0 4 Ex 0.007995584 -0.026535012 0.034530596 2 -1: GGA PBEGcGxLO 0 1 Ex -0.709464318 -0.659509815 0.049954503 2 +1: GGA PBEGcGxLO 0 1 Ex -0.709464318 -0.659509814 0.049954503 2 1: GGA PBEGcGxLO 0 2 Ex -0.711554197 -0.761508688 0.049954491 2 1: GGA PBEGcGxLO 0 3 Ex 0.014016237 0.014332207 0.000315969 2 1: GGA PBEGcGxLO 0 4 Ex 0.001404772 -0.038906552 0.040311324 2 -1: GGA PBEGcGxHEG 0 1 Ex -0.672907041 -0.632636850 0.040270190 2 +1: GGA PBEGcGxHEG 0 1 Ex -0.672907041 -0.632636851 0.040270190 2 1: GGA PBEGcGxHEG 0 2 Ex -0.684244082 -0.724514260 0.040270178 2 1: GGA PBEGcGxHEG 0 3 Ex 0.076034364 0.076287164 0.000252799 2 1: GGA PBEGcGxHEG 0 4 Ex 0.007620514 -0.024856843 0.032477357 2 -1: GGA PBESOL 0 1 Ex -0.709464318 -0.659509815 0.049954503 2 +1: GGA PBESOL 0 1 Ex -0.709464318 -0.659509814 0.049954503 2 1: GGA PBESOL 0 2 Ex -0.711554197 -0.761508688 0.049954491 2 1: GGA PBESOL 0 3 Ex 0.014016237 0.014332207 0.000315969 2 1: GGA PBESOL 0 4 Ex 0.001404772 -0.038906552 0.040311324 2 @@ -4747,7 +4789,7 @@ 1: GGA AM05 0 1 Ec -0.079168571 -0.079756793 0.000588222 2 1: GGA AM05 0 2 Ex -0.652291301 -0.679129655 0.026838354 2 1: GGA AM05 0 2 Ec -0.073563764 -0.072975542 0.000588222 2 -1: GGA AM05 0 3 Ex 0.052943829 0.054746245 0.001802415 2 +1: GGA AM05 0 3 Ex 0.052943829 0.054746244 0.001802415 2 1: GGA AM05 0 3 Ec -0.037589874 -0.037593539 0.000003665 2 1: GGA AM05 0 4 Ex 0.005306274 -0.032641198 0.037947473 2 1: GGA AM05 0 4 Ec -0.003767430 -0.003293314 0.000474116 2 @@ -4756,7 +4798,7 @@ 1: GGA PW86 0 3 Ex -0.016192579 -0.015240075 0.000952504 2 1: GGA PW86 0 4 Ex -0.001622895 -0.051050370 0.049427475 2 1: GGA B88 0 1 Ex -0.713998375 -0.659524160 0.054474215 2 -1: GGA B88 0 2 Ex -0.713698711 -0.768172914 0.054474203 2 +1: GGA B88 0 2 Ex -0.713698711 -0.768172913 0.054474203 2 1: GGA B88 0 3 Ex -0.002009762 0.000876134 0.002885896 2 1: GGA B88 0 4 Ex -0.000201428 -0.069516464 0.069315037 2 1: GGA C09 0 1 Ex -0.785330258 -0.729031197 0.056299062 2 @@ -4766,7 +4808,7 @@ 1: GGA BH 0 1 Ex -0.735527560 -0.670819032 0.064708528 2 1: GGA BH 0 2 Ex -0.721882842 -0.786591359 0.064708516 2 1: GGA BH 0 3 Ex -0.091511306 -0.090504586 0.001006720 2 -1: GGA BH 0 4 Ex -0.009171685 -0.067349828 0.058178143 2 +1: GGA BH 0 4 Ex -0.009171685 -0.067349829 0.058178144 2 1: 1: iSpin dens gradDens 1: 1 0.286281650 -0.072187357 -0.718784944 2.589793422 @@ -4779,31 +4821,31 @@ 1: GGA PW91 0 4 Ex -0.044134296 1.613354169 1.657488465 2 1: GGA PBE 0 1 Ex -1.040397143 -2.499409642 1.459012499 2 1: GGA PBE 0 2 Ex -0.980374308 0.478638199 1.459012507 2 -1: GGA PBE 0 3 Ex 0.015828622 -0.795967951 0.811796574 2 +1: GGA PBE 0 3 Ex 0.015828622 -0.795967948 0.811796570 2 1: GGA PBE 0 4 Ex -0.019981741 1.528302342 1.548284082 2 -1: GGA RPBE 0 1 Ex -1.196365778 -2.734500097 1.538134319 2 +1: GGA RPBE 0 1 Ex -1.196365778 -2.734500098 1.538134320 2 1: GGA RPBE 0 2 Ex -1.038871592 0.499262736 1.538134328 2 -1: GGA RPBE 0 3 Ex 0.041532793 -0.519438215 0.560971007 2 -1: GGA RPBE 0 4 Ex -0.052430179 1.813382860 1.865813039 2 +1: GGA RPBE 0 3 Ex 0.041532793 -0.519438211 0.560971004 2 +1: GGA RPBE 0 4 Ex -0.052430179 1.813382853 1.865813031 2 1: GGA revPBE 0 1 Ex -0.998141979 -3.573990437 2.575848458 2 1: GGA revPBE 0 2 Ex -0.904651480 1.671196987 2.575848467 2 -1: GGA revPBE 0 3 Ex 0.024654380 -1.514345933 1.539000313 2 -1: GGA revPBE 0 4 Ex -0.031123203 2.618526243 2.649649446 2 +1: GGA revPBE 0 3 Ex 0.024654380 -1.514345925 1.539000305 2 +1: GGA revPBE 0 4 Ex -0.031123203 2.618526235 2.649649438 2 1: GGA LYP 0 1 Ex -0.745512341 -4.423523268 3.678010926 2 1: GGA LYP 0 1 Ec -0.194810371 0.315311267 0.510121638 2 1: GGA LYP 0 2 Ex -0.749911503 2.928099423 3.678010926 2 1: GGA LYP 0 2 Ec -0.118532943 -0.628654582 0.510121638 2 -1: GGA LYP 0 3 Ex -0.001160103 -2.670384586 2.669224483 2 +1: GGA LYP 0 3 Ex -0.001160103 -2.670384590 2.669224487 2 1: GGA LYP 0 3 Ec 0.020115121 0.637142709 0.617027587 2 -1: GGA LYP 0 4 Ex 0.001464491 3.411186244 3.409721753 2 -1: GGA LYP 0 4 Ec -0.025392932 -0.302785029 0.277392096 2 +1: GGA LYP 0 4 Ex 0.001464491 3.411186248 3.409721757 2 +1: GGA LYP 0 4 Ec -0.025392932 -0.302785028 0.277392096 2 1: GGA WC 0 1 Ex -0.949011903 -2.786543226 1.837531322 2 1: GGA WC 0 2 Ex -0.861175119 0.976356211 1.837531330 2 -1: GGA WC 0 3 Ex 0.023163439 -0.992257990 1.015421429 2 -1: GGA WC 0 4 Ex -0.029241068 1.926254060 1.955495129 2 +1: GGA WC 0 3 Ex 0.023163439 -0.992257982 1.015421421 2 +1: GGA WC 0 4 Ex -0.029241068 1.926254068 1.955495136 2 1: GGA PBEJsJrLO 0 1 Ex -0.949495843 -2.589487144 1.639991301 2 1: GGA PBEJsJrLO 0 2 Ex -0.894735445 0.745255864 1.639991309 2 -1: GGA PBEJsJrLO 0 3 Ex 0.014440865 -0.954857532 0.969298397 2 +1: GGA PBEJsJrLO 0 3 Ex 0.014440865 -0.954857524 0.969298389 2 1: GGA PBEJsJrLO 0 4 Ex -0.018229863 1.677108154 1.695338017 2 1: GGA PBEJsJrHEG 0 1 Ex -0.971172900 -1.971259040 1.000086140 2 1: GGA PBEJsJrHEG 0 2 Ex -0.936651165 0.063434982 1.000086147 2 @@ -4812,7 +4854,7 @@ 1: GGA PBEGcGxLO 0 1 Ex -0.902610483 -2.605605690 1.702995207 2 1: GGA PBEGcGxLO 0 2 Ex -0.854821526 0.848173689 1.702995215 2 1: GGA PBEGcGxLO 0 3 Ex 0.012602426 -1.028457738 1.041060165 2 -1: GGA PBEGcGxLO 0 4 Ex -0.015909054 1.717210792 1.733119846 2 +1: GGA PBEGcGxLO 0 4 Ex -0.015909054 1.717210788 1.733119843 2 1: GGA PBEGcGxHEG 0 1 Ex -0.936724054 -2.011278779 1.074554726 2 1: GGA PBEGcGxHEG 0 2 Ex -0.903282179 0.171272554 1.074554733 2 1: GGA PBEGcGxHEG 0 3 Ex 0.008818957 -0.608519714 0.617338671 2 @@ -4820,31 +4862,31 @@ 1: GGA PBESOL 0 1 Ex -0.902610483 -2.605605690 1.702995207 2 1: GGA PBESOL 0 2 Ex -0.854821526 0.848173689 1.702995215 2 1: GGA PBESOL 0 3 Ex 0.012602426 -1.028457738 1.041060165 2 -1: GGA PBESOL 0 4 Ex -0.015909054 1.717210792 1.733119846 2 +1: GGA PBESOL 0 4 Ex -0.015909054 1.717210788 1.733119843 2 1: GGA AM05 0 1 Ex -0.665199302 -3.062201209 2.397001907 2 1: GGA AM05 0 1 Ec -0.063857721 -0.056928462 0.006929259 2 1: GGA AM05 0 2 Ex -0.682557161 1.714444747 2.397001907 2 1: GGA AM05 0 2 Ec -0.061628481 -0.068557740 0.006929259 2 -1: GGA AM05 0 3 Ex -0.004577441 -1.774182245 1.769604804 2 +1: GGA AM05 0 3 Ex -0.004577441 -1.774182238 1.769604797 2 1: GGA AM05 0 3 Ec 0.000587873 0.003793604 0.003205731 2 -1: GGA AM05 0 4 Ex 0.005778471 2.204136467 2.198357995 2 +1: GGA AM05 0 4 Ex 0.005778471 2.204136468 2.198357997 2 1: GGA AM05 0 4 Ec -0.000742119 -0.008610031 0.007867912 2 1: GGA PW86 0 1 Ex -0.960317271 -2.927100842 1.966783572 2 1: GGA PW86 0 2 Ex -0.945733471 1.021050109 1.966783580 2 -1: GGA PW86 0 3 Ex 0.003845894 -1.327218626 1.331064520 2 -1: GGA PW86 0 4 Ex -0.004854981 1.894731503 1.899586484 2 +1: GGA PW86 0 3 Ex 0.003845894 -1.327218629 1.331064523 2 +1: GGA PW86 0 4 Ex -0.004854981 1.894731499 1.899586480 2 1: GGA B88 0 1 Ex -0.745168927 -4.422308984 3.677140057 2 1: GGA B88 0 2 Ex -0.749558080 2.927581987 3.677140067 2 1: GGA B88 0 3 Ex -0.001157463 -2.669774160 2.668616696 2 1: GGA B88 0 4 Ex 0.001461159 3.410356324 3.408895165 2 1: GGA C09 0 1 Ex -0.644834650 -4.233523433 3.588688783 2 1: GGA C09 0 2 Ex -0.624336394 2.964352399 3.588688792 2 -1: GGA C09 0 3 Ex 0.005405595 -2.534258589 2.539664184 2 -1: GGA C09 0 4 Ex -0.006823917 3.371372849 3.378196766 2 +1: GGA C09 0 3 Ex 0.005405595 -2.534258585 2.539664181 2 +1: GGA C09 0 4 Ex -0.006823917 3.371372845 3.378196762 2 1: GGA BH 0 1 Ex -0.938332010 -3.302348188 2.364016178 2 1: GGA BH 0 2 Ex -0.819800819 1.544215368 2.364016187 2 1: GGA BH 0 3 Ex 0.031257861 -1.273031939 1.304289800 2 -1: GGA BH 0 4 Ex -0.039459307 2.477957264 2.517416571 2 +1: GGA BH 0 4 Ex -0.039459307 2.477957260 2.517416567 2 1: 1: iSpin dens gradDens 1: 1 0.314123252 -0.186181541 -0.388126153 1.065785043 @@ -4853,7 +4895,7 @@ 1: 4 0.008254080 -0.791391110 0.713776924 0.226603139 1: GGA PW91 0 1 Ex -0.671184559 -0.577949783 0.093234776 2 1: GGA PW91 0 2 Ex -0.154150782 -0.247385590 0.093234808 2 -1: GGA PW91 0 3 Ex -0.319526477 -0.395101877 0.075575399 2 +1: GGA PW91 0 3 Ex -0.319526477 -0.395101877 0.075575400 2 1: GGA PW91 0 4 Ex -0.017867151 -0.015316496 0.002550656 2 1: GGA PBE 0 1 Ex -0.730473123 -0.633370919 0.097102205 2 1: GGA PBE 0 2 Ex -0.454846906 -0.551949144 0.097102238 2 @@ -4869,7 +4911,7 @@ 1: GGA revPBE 0 4 Ex -0.006838949 -0.003688356 0.003150593 2 1: GGA LYP 0 1 Ex -0.854778271 -0.729358797 0.125419474 2 1: GGA LYP 0 1 Ec -0.166154741 -0.051074115 0.115080626 2 -1: GGA LYP 0 2 Ex -0.987068545 -1.112488019 0.125419474 2 +1: GGA LYP 0 2 Ex -0.987068545 -1.112488018 0.125419474 2 1: GGA LYP 0 2 Ec -0.498713144 -0.613793770 0.115080626 2 1: GGA LYP 0 3 Ex 0.081755288 -0.021407460 0.103162748 2 1: GGA LYP 0 3 Ec 0.205520838 0.113171659 0.092349179 2 @@ -4886,22 +4928,22 @@ 1: GGA PBEJsJrHEG 0 1 Ex -0.743734847 -0.676918915 0.066815932 2 1: GGA PBEJsJrHEG 0 2 Ex -0.417629395 -0.484445359 0.066815964 2 1: GGA PBEJsJrHEG 0 3 Ex -0.201532919 -0.255693566 0.054160647 2 -1: GGA PBEJsJrHEG 0 4 Ex -0.011269236 -0.009438505 0.001830730 2 +1: GGA PBEJsJrHEG 0 4 Ex -0.011269236 -0.009438504 0.001830732 2 1: GGA PBEGcGxLO 0 1 Ex -0.743478852 -0.676046837 0.067432014 2 -1: GGA PBEGcGxLO 0 2 Ex -0.457783415 -0.525215460 0.067432045 2 +1: GGA PBEGcGxLO 0 2 Ex -0.457783415 -0.525215461 0.067432045 2 1: GGA PBEGcGxLO 0 3 Ex -0.176559560 -0.231219610 0.054660049 2 -1: GGA PBEGcGxLO 0 4 Ex -0.009872786 -0.008024996 0.001847789 2 -1: GGA PBEGcGxHEG 0 1 Ex -0.745807745 -0.686383325 0.059424420 2 +1: GGA PBEGcGxLO 0 4 Ex -0.009872786 -0.008024998 0.001847788 2 +1: GGA PBEGcGxHEG 0 1 Ex -0.745807745 -0.686383325 0.059424419 2 1: GGA PBEGcGxHEG 0 2 Ex -0.418096195 -0.477520646 0.059424451 2 1: GGA PBEGcGxHEG 0 3 Ex -0.202525486 -0.250694614 0.048169127 2 1: GGA PBEGcGxHEG 0 4 Ex -0.011324738 -0.009696510 0.001628228 2 1: GGA PBESOL 0 1 Ex -0.743478852 -0.676046837 0.067432014 2 -1: GGA PBESOL 0 2 Ex -0.457783415 -0.525215460 0.067432045 2 +1: GGA PBESOL 0 2 Ex -0.457783415 -0.525215461 0.067432045 2 1: GGA PBESOL 0 3 Ex -0.176559560 -0.231219610 0.054660049 2 -1: GGA PBESOL 0 4 Ex -0.009872786 -0.008024996 0.001847789 2 +1: GGA PBESOL 0 4 Ex -0.009872786 -0.008024998 0.001847788 2 1: GGA AM05 0 1 Ex -0.842252402 -0.787122118 0.055130284 2 1: GGA AM05 0 1 Ec -0.064109018 -0.065394808 0.001285790 2 -1: GGA AM05 0 2 Ex -0.868216805 -0.923347090 0.055130284 2 +1: GGA AM05 0 2 Ex -0.868216805 -0.923347089 0.055130284 2 1: GGA AM05 0 2 Ec -0.159084148 -0.157798358 0.001285790 2 1: GGA AM05 0 3 Ex 0.016045981 -0.029514161 0.045560142 2 1: GGA AM05 0 3 Ec 0.058694558 0.059736812 0.001042255 2 @@ -4918,11 +4960,11 @@ 1: GGA C09 0 1 Ex -0.755880338 -0.692853942 0.063026396 2 1: GGA C09 0 2 Ex -0.531134880 -0.594161307 0.063026427 2 1: GGA C09 0 3 Ex -0.138892521 -0.189981384 0.051088863 2 -1: GGA C09 0 4 Ex -0.007766535 -0.006039741 0.001726795 2 +1: GGA C09 0 4 Ex -0.007766535 -0.006039739 0.001726797 2 1: GGA BH 0 1 Ex -0.825645169 -0.753319791 0.072325378 2 1: GGA BH 0 2 Ex -0.876833778 -0.949159191 0.072325413 2 -1: GGA BH 0 3 Ex 0.031634521 -0.027142283 0.058776804 2 -1: GGA BH 0 4 Ex 0.001768926 0.006437259 0.004668333 2 +1: GGA BH 0 3 Ex 0.031634521 -0.027142284 0.058776805 2 +1: GGA BH 0 4 Ex 0.001768926 0.006437261 0.004668334 2 1: 1: iSpin dens gradDens 1: 1 0.119955162 -0.550466144 -0.268935420 -1.249569152 @@ -4931,42 +4973,42 @@ 1: 4 0.001810612 -0.866262362 -0.643062734 0.068116366 1: GGA PW91 0 1 Ex -1.113975369 -1.154994378 0.041019010 2 1: GGA PW91 0 2 Ex -0.942386847 -0.901367857 0.041018990 2 -1: GGA PW91 0 3 Ex 0.181209627 0.191230537 0.010020910 2 -1: GGA PW91 0 4 Ex 0.017288031 -0.291311007 0.308599038 2 +1: GGA PW91 0 3 Ex 0.181209627 0.191230536 0.010020909 2 +1: GGA PW91 0 4 Ex 0.017288031 -0.291311014 0.308599045 2 1: GGA PBE 0 1 Ex -0.863794508 -0.939054662 0.075260154 2 1: GGA PBE 0 2 Ex -0.832433475 -0.757173340 0.075260135 2 1: GGA PBE 0 3 Ex 0.033119472 0.011607982 0.021511490 2 1: GGA PBE 0 4 Ex 0.003159713 -0.144849587 0.148009300 2 1: GGA RPBE 0 1 Ex -1.010149243 -1.080492047 0.070342804 2 -1: GGA RPBE 0 2 Ex -0.948070596 -0.877727812 0.070342783 2 +1: GGA RPBE 0 2 Ex -0.948070596 -0.877727812 0.070342784 2 1: GGA RPBE 0 3 Ex 0.065559446 0.051253236 0.014306210 2 -1: GGA RPBE 0 4 Ex 0.006254600 -0.192875884 0.199130484 2 +1: GGA RPBE 0 4 Ex 0.006254600 -0.192875877 0.199130477 2 1: GGA revPBE 0 1 Ex -0.891008443 -1.027454230 0.136445787 2 1: GGA revPBE 0 2 Ex -0.815179217 -0.678733451 0.136445766 2 1: GGA revPBE 0 3 Ex 0.080081032 0.039285508 0.040795524 2 -1: GGA revPBE 0 4 Ex 0.007640010 -0.241880104 0.249520114 2 +1: GGA revPBE 0 4 Ex 0.007640010 -0.241880108 0.249520118 2 1: GGA LYP 0 1 Ex -0.585017742 -0.812227639 0.227209897 2 1: GGA LYP 0 1 Ec -0.210297821 -0.204735670 0.005562151 2 1: GGA LYP 0 2 Ex -0.591193089 -0.363983192 0.227209897 2 1: GGA LYP 0 2 Ec -0.160662947 -0.166225098 0.005562151 2 -1: GGA LYP 0 3 Ex -0.006521604 -0.095701640 0.089180036 2 +1: GGA LYP 0 3 Ex -0.006521604 -0.095701639 0.089180035 2 1: GGA LYP 0 3 Ec 0.052417941 0.076315612 0.023897670 2 1: GGA LYP 0 4 Ex -0.000622184 -0.193415921 0.192793737 2 -1: GGA LYP 0 4 Ec 0.005000855 -0.217886723 0.222887577 2 -1: GGA WC 0 1 Ex -0.827632044 -0.921702640 0.094070596 2 +1: GGA LYP 0 4 Ec 0.005000855 -0.217886723 0.222887578 2 +1: GGA WC 0 1 Ex -0.827632044 -0.921702640 0.094070595 2 1: GGA WC 0 2 Ex -0.767040695 -0.672970118 0.094070577 2 1: GGA WC 0 3 Ex 0.063988754 0.038270683 0.025718070 2 -1: GGA WC 0 4 Ex 0.006104750 -0.191161484 0.197266234 2 +1: GGA WC 0 4 Ex 0.006104750 -0.191161480 0.197266230 2 1: GGA PBEJsJrLO 0 1 Ex -0.802675476 -0.889175975 0.086500499 2 1: GGA PBEJsJrLO 0 2 Ex -0.764540495 -0.678040014 0.086500481 2 -1: GGA PBEJsJrLO 0 3 Ex 0.040273240 0.014604625 0.025668614 2 +1: GGA PBEJsJrLO 0 3 Ex 0.040273240 0.014604625 0.025668615 2 1: GGA PBEJsJrLO 0 4 Ex 0.003842208 -0.156374760 0.160216968 2 1: GGA PBEJsJrHEG 0 1 Ex -0.784742586 -0.836318316 0.051575730 2 1: GGA PBEJsJrHEG 0 2 Ex -0.772452316 -0.720876603 0.051575713 2 1: GGA PBEJsJrHEG 0 3 Ex 0.012979395 -0.001757034 0.014736429 2 1: GGA PBEJsJrHEG 0 4 Ex 0.001238280 -0.100248650 0.101486929 2 1: GGA PBEGcGxLO 0 1 Ex -0.767811317 -0.858877151 0.091065834 2 -1: GGA PBEGcGxLO 0 2 Ex -0.729011932 -0.637946116 0.091065817 2 +1: GGA PBEGcGxLO 0 2 Ex -0.729011932 -0.637946116 0.091065816 2 1: GGA PBEGcGxLO 0 3 Ex 0.040974897 0.013285012 0.027689885 2 1: GGA PBEGcGxLO 0 4 Ex 0.003909148 -0.157777399 0.161686547 2 1: GGA PBEGcGxHEG 0 1 Ex -0.762210495 -0.818279809 0.056069313 2 @@ -4974,28 +5016,28 @@ 1: GGA PBEGcGxHEG 0 3 Ex 0.016268864 -0.000064393 0.016333256 2 1: GGA PBEGcGxHEG 0 4 Ex 0.001552106 -0.105497245 0.107049351 2 1: GGA PBESOL 0 1 Ex -0.767811317 -0.858877151 0.091065834 2 -1: GGA PBESOL 0 2 Ex -0.729011932 -0.637946116 0.091065817 2 +1: GGA PBESOL 0 2 Ex -0.729011932 -0.637946116 0.091065816 2 1: GGA PBESOL 0 3 Ex 0.040974897 0.013285012 0.027689885 2 1: GGA PBESOL 0 4 Ex 0.003909148 -0.157777399 0.161686547 2 1: GGA AM05 0 1 Ex -0.509346887 -0.658861954 0.149515068 2 1: GGA AM05 0 1 Ec -0.058816455 -0.058436754 0.000379701 2 1: GGA AM05 0 2 Ex -0.524800163 -0.375285095 0.149515068 2 1: GGA AM05 0 2 Ec -0.054574468 -0.054954170 0.000379701 2 -1: GGA AM05 0 3 Ex -0.016319754 -0.075688980 0.059369226 2 +1: GGA AM05 0 3 Ex -0.016319754 -0.075688979 0.059369226 2 1: GGA AM05 0 3 Ec 0.004479838 0.004581549 0.000101711 2 -1: GGA AM05 0 4 Ex -0.001556961 -0.121250141 0.119693180 2 +1: GGA AM05 0 4 Ex -0.001556961 -0.121250134 0.119693173 2 1: GGA AM05 0 4 Ec 0.000427392 0.001245602 0.000818209 2 1: GGA PW86 0 1 Ex -0.762265473 -0.877832574 0.115567101 2 -1: GGA PW86 0 2 Ex -0.761987557 -0.646420475 0.115567082 2 -1: GGA PW86 0 3 Ex 0.000293498 -0.041935751 0.042229250 2 +1: GGA PW86 0 2 Ex -0.761987557 -0.646420476 0.115567082 2 +1: GGA PW86 0 3 Ex 0.000293498 -0.041935752 0.042229250 2 1: GGA PW86 0 4 Ex 0.000028001 -0.130850770 0.130878770 2 1: GGA B88 0 1 Ex -0.584861908 -0.812039426 0.227177519 2 1: GGA B88 0 2 Ex -0.591025653 -0.363848155 0.227177498 2 1: GGA B88 0 3 Ex -0.006509351 -0.095677575 0.089168224 2 -1: GGA B88 0 4 Ex -0.000621015 -0.193377167 0.192756152 2 -1: GGA C09 0 1 Ex -0.685585369 -0.883990909 0.198405540 2 +1: GGA B88 0 4 Ex -0.000621015 -0.193377171 0.192756156 2 +1: GGA C09 0 1 Ex -0.685585369 -0.883990908 0.198405540 2 1: GGA C09 0 2 Ex -0.573526202 -0.375120681 0.198405521 2 -1: GGA C09 0 3 Ex 0.118342413 0.054610687 0.063731726 2 +1: GGA C09 0 3 Ex 0.118342413 0.054610686 0.063731727 2 1: GGA C09 0 4 Ex 0.011290279 -0.305301186 0.316591465 2 1: GGA BH 0 1 Ex -0.768813740 -0.897883257 0.129069517 2 1: GGA BH 0 2 Ex -0.741981559 -0.612912061 0.129069497 2 @@ -5011,8 +5053,8 @@ 1: GGA PW91 0 2 Ex -1.521246537 -1.542973841 0.021727304 2 1: GGA PW91 0 3 Ex 0.112009517 0.116128374 0.004118857 2 1: GGA PW91 0 4 Ex 0.149678351 0.118986954 0.030691398 2 -1: GGA PBE 0 1 Ex -1.053398703 -1.077719598 0.024320894 2 -1: GGA PBE 0 2 Ex -1.059892237 -1.035571334 0.024320903 2 +1: GGA PBE 0 1 Ex -1.053398703 -1.077719598 0.024320895 2 +1: GGA PBE 0 2 Ex -1.059892237 -1.035571333 0.024320903 2 1: GGA PBE 0 3 Ex 0.001912056 -0.015055239 0.016967294 2 1: GGA PBE 0 4 Ex 0.002555080 0.046157104 0.043602024 2 1: GGA RPBE 0 1 Ex -1.047868069 -1.072167166 0.024299097 2 @@ -5036,9 +5078,9 @@ 1: GGA WC 0 3 Ex -0.007393642 -0.020377464 0.012983822 2 1: GGA WC 0 4 Ex -0.009880126 0.023868389 0.033748515 2 1: GGA PBEJsJrLO 0 1 Ex -1.064142428 -1.084333412 0.020190984 2 -1: GGA PBEJsJrLO 0 2 Ex -1.031306397 -1.011115405 0.020190992 2 +1: GGA PBEJsJrLO 0 2 Ex -1.031306397 -1.011115404 0.020190993 2 1: GGA PBEJsJrLO 0 3 Ex -0.009668745 -0.023289095 0.013620350 2 -1: GGA PBEJsJrLO 0 4 Ex -0.012920347 0.022929124 0.035849470 2 +1: GGA PBEJsJrLO 0 4 Ex -0.012920347 0.022929123 0.035849470 2 1: GGA PBEJsJrHEG 0 1 Ex -1.058875308 -1.075609310 0.016734002 2 1: GGA PBEJsJrHEG 0 2 Ex -0.951340538 -0.934606528 0.016734010 2 1: GGA PBEJsJrHEG 0 3 Ex -0.031664188 -0.043341942 0.011677754 2 @@ -5047,23 +5089,23 @@ 1: GGA PBEGcGxLO 0 2 Ex -1.011780773 -0.993295979 0.018484794 2 1: GGA PBEGcGxLO 0 3 Ex -0.016852195 -0.029012315 0.012160120 2 1: GGA PBEGcGxLO 0 4 Ex -0.022519593 0.010069053 0.032588646 2 -1: GGA PBEGcGxHEG 0 1 Ex -1.063042680 -1.078111235 0.015068556 2 +1: GGA PBEGcGxHEG 0 1 Ex -1.063042680 -1.078111235 0.015068555 2 1: GGA PBEGcGxHEG 0 2 Ex -0.941365711 -0.926297148 0.015068563 2 1: GGA PBEGcGxHEG 0 3 Ex -0.035828434 -0.046172432 0.010343999 2 -1: GGA PBEGcGxHEG 0 4 Ex -0.047877547 -0.020989006 0.026888541 2 +1: GGA PBEGcGxHEG 0 4 Ex -0.047877547 -0.020989006 0.026888540 2 1: GGA PBESOL 0 1 Ex -1.069012524 -1.087497310 0.018484786 2 1: GGA PBESOL 0 2 Ex -1.011780773 -0.993295979 0.018484794 2 1: GGA PBESOL 0 3 Ex -0.016852195 -0.029012315 0.012160120 2 1: GGA PBESOL 0 4 Ex -0.022519593 0.010069053 0.032588646 2 1: GGA AM05 0 1 Ex -1.030134254 -1.073973463 0.043839209 2 1: GGA AM05 0 1 Ec -0.061857645 -0.061168407 0.000689238 2 -1: GGA AM05 0 2 Ex -0.665664648 -0.621825438 0.043839210 2 +1: GGA AM05 0 2 Ex -0.665664648 -0.621825438 0.043839211 2 1: GGA AM05 0 2 Ec -0.106943574 -0.107632812 0.000689238 2 1: GGA AM05 0 3 Ex -0.107320023 -0.128775999 0.021455976 2 1: GGA AM05 0 3 Ec 0.013275793 0.013778390 0.000502597 2 1: GGA AM05 0 4 Ex -0.143411779 -0.071648598 0.071763181 2 1: GGA AM05 0 4 Ec 0.017740446 0.016488513 0.001251933 2 -1: GGA PW86 0 1 Ex -1.005894578 -1.054491085 0.048596507 2 +1: GGA PW86 0 1 Ex -1.005894578 -1.054491085 0.048596508 2 1: GGA PW86 0 2 Ex -0.927355440 -0.878758923 0.048596517 2 1: GGA PW86 0 3 Ex -0.023126269 -0.052665466 0.029539198 2 1: GGA PW86 0 4 Ex -0.030903640 0.052953644 0.083857284 2 @@ -5075,8 +5117,8 @@ 1: GGA C09 0 2 Ex -1.284896737 -1.270445626 0.014451111 2 1: GGA C09 0 3 Ex 0.048671821 0.038928937 0.009742885 2 1: GGA C09 0 4 Ex 0.065040170 0.090694269 0.025654100 2 -1: GGA BH 0 1 Ex -1.060800041 -1.093802168 0.033002128 2 -1: GGA BH 0 2 Ex -0.956684315 -0.923682178 0.033002137 2 +1: GGA BH 0 1 Ex -1.060800041 -1.093802168 0.033002127 2 +1: GGA BH 0 2 Ex -0.956684315 -0.923682177 0.033002138 2 1: GGA BH 0 3 Ex -0.030657432 -0.049023663 0.018366231 2 1: GGA BH 0 4 Ex -0.040967535 0.014712693 0.055680229 2 1: @@ -5109,44 +5151,44 @@ 1: GGA LYP 0 3 Ec -0.061923873 -0.003392451 0.058531422 2 1: GGA LYP 0 4 Ex -0.129321014 -0.420088800 0.290767785 2 1: GGA LYP 0 4 Ec 0.053536269 0.113329599 0.059793330 2 -1: GGA WC 0 1 Ex -1.041307650 -1.083439183 0.042131533 2 -1: GGA WC 0 2 Ex -1.091086860 -1.048955336 0.042131524 2 +1: GGA WC 0 1 Ex -1.041307650 -1.083439184 0.042131533 2 +1: GGA WC 0 2 Ex -1.091086860 -1.048955336 0.042131523 2 1: GGA WC 0 3 Ex 0.042360987 -0.018888647 0.061249634 2 1: GGA WC 0 4 Ex -0.036623181 -0.136101993 0.099478812 2 1: GGA PBEJsJrLO 0 1 Ex -1.012597238 -1.042618796 0.030021559 2 1: GGA PBEJsJrLO 0 2 Ex -1.079855353 -1.049833804 0.030021549 2 1: GGA PBEJsJrLO 0 3 Ex 0.057235143 -0.004505229 0.061740372 2 1: GGA PBEJsJrLO 0 4 Ex -0.049482629 -0.141298963 0.091816334 2 -1: GGA PBEJsJrHEG 0 1 Ex -0.997904592 -1.027380982 0.029476390 2 +1: GGA PBEJsJrHEG 0 1 Ex -0.997904592 -1.027380983 0.029476391 2 1: GGA PBEJsJrHEG 0 2 Ex -1.073663340 -1.044186958 0.029476382 2 1: GGA PBEJsJrHEG 0 3 Ex 0.064468990 0.026477539 0.037991451 2 1: GGA PBEJsJrHEG 0 4 Ex -0.055736649 -0.119712783 0.063976134 2 -1: GGA PBEGcGxLO 0 1 Ex -0.981394895 -1.006201469 0.024806574 2 +1: GGA PBEGcGxLO 0 1 Ex -0.981394895 -1.006201470 0.024806575 2 1: GGA PBEGcGxLO 0 2 Ex -1.067081475 -1.042274910 0.024806565 2 1: GGA PBEGcGxLO 0 3 Ex 0.072917352 0.007303857 0.065613495 2 -1: GGA PBEGcGxLO 0 4 Ex -0.063040679 -0.155792770 0.092752091 2 +1: GGA PBEGcGxLO 0 4 Ex -0.063040679 -0.155792770 0.092752092 2 1: GGA PBEGcGxHEG 0 1 Ex -0.978348147 -1.002616783 0.024268636 2 1: GGA PBEGcGxHEG 0 2 Ex -1.065803370 -1.041534742 0.024268628 2 1: GGA PBEGcGxHEG 0 3 Ex 0.074422427 0.034191793 0.040230634 2 1: GGA PBEGcGxHEG 0 4 Ex -0.064341891 -0.127368763 0.063026872 2 -1: GGA PBESOL 0 1 Ex -0.981394895 -1.006201469 0.024806574 2 +1: GGA PBESOL 0 1 Ex -0.981394895 -1.006201470 0.024806575 2 1: GGA PBESOL 0 2 Ex -1.067081475 -1.042274910 0.024806565 2 1: GGA PBESOL 0 3 Ex 0.072917352 0.007303857 0.065613495 2 -1: GGA PBESOL 0 4 Ex -0.063040679 -0.155792770 0.092752091 2 +1: GGA PBESOL 0 4 Ex -0.063040679 -0.155792770 0.092752092 2 1: GGA AM05 0 1 Ex -0.760583717 -0.763246094 0.002662377 2 1: GGA AM05 0 1 Ec -0.091812485 -0.085098834 0.006713651 2 1: GGA AM05 0 2 Ex -0.976060480 -0.973398103 0.002662377 2 1: GGA AM05 0 2 Ec -0.072236930 -0.078950581 0.006713651 2 1: GGA AM05 0 3 Ex 0.183365877 0.046753976 0.136611901 2 1: GGA AM05 0 3 Ec -0.016658357 -0.014396740 0.002261617 2 -1: GGA AM05 0 4 Ex -0.158528924 -0.318353395 0.159824470 2 +1: GGA AM05 0 4 Ex -0.158528924 -0.318353394 0.159824470 2 1: GGA AM05 0 4 Ec 0.014401978 0.021580613 0.007178635 2 1: GGA PW86 0 1 Ex -0.975227730 -1.001037390 0.025809660 2 1: GGA PW86 0 2 Ex -1.064167959 -1.038358309 0.025809650 2 1: GGA PW86 0 3 Ex 0.075686134 -0.025985974 0.101672108 2 1: GGA PW86 0 4 Ex -0.065434429 -0.200576198 0.135141769 2 1: GGA B88 0 1 Ex -0.822445774 -0.876467367 0.054021593 2 -1: GGA B88 0 2 Ex -0.998019334 -0.943997752 0.054021582 2 +1: GGA B88 0 2 Ex -0.998019334 -0.943997753 0.054021582 2 1: GGA B88 0 3 Ex 0.149409149 -0.070175804 0.219584953 2 1: GGA B88 0 4 Ex -0.129171643 -0.419873037 0.290701394 2 1: GGA C09 0 1 Ex -0.871969870 -0.892496236 0.020526366 2 @@ -5171,24 +5213,24 @@ 1: GGA PBE 0 2 Ex -1.648193272 -1.603040936 0.045152336 2 1: GGA PBE 0 3 Ex 0.005549286 -0.171455033 0.177004319 2 1: GGA PBE 0 4 Ex -0.014061267 -0.195836300 0.181775033 2 -1: GGA RPBE 0 1 Ex -1.846791564 -1.891210231 0.044418667 2 +1: GGA RPBE 0 1 Ex -1.846791564 -1.891210231 0.044418668 2 1: GGA RPBE 0 2 Ex -1.655216281 -1.610797592 0.044418688 2 -1: GGA RPBE 0 3 Ex -0.015250844 -0.183524387 0.168273543 2 +1: GGA RPBE 0 3 Ex -0.015250844 -0.183524389 0.168273545 2 1: GGA RPBE 0 4 Ex 0.038643924 -0.137866993 0.176510917 2 -1: GGA revPBE 0 1 Ex -1.539879593 -1.594952095 0.055072502 2 +1: GGA revPBE 0 1 Ex -1.539879593 -1.594952095 0.055072501 2 1: GGA revPBE 0 2 Ex -1.643311183 -1.588238660 0.055072524 2 -1: GGA revPBE 0 3 Ex 0.008233938 -0.223927205 0.232161143 2 -1: GGA revPBE 0 4 Ex -0.020863873 -0.248995985 0.228132112 2 +1: GGA revPBE 0 3 Ex 0.008233938 -0.223927207 0.232161145 2 +1: GGA revPBE 0 4 Ex -0.020863873 -0.248995984 0.228132111 2 1: GGA LYP 0 1 Ex -1.127488867 -1.196682085 0.069193218 2 1: GGA LYP 0 1 Ec -0.193738222 -0.193291267 0.000446955 2 1: GGA LYP 0 2 Ex -1.632111986 -1.562918769 0.069193217 2 1: GGA LYP 0 2 Ec -0.059095485 -0.059542439 0.000446955 2 -1: GGA LYP 0 3 Ex 0.040171822 -0.272671020 0.312842842 2 +1: GGA LYP 0 3 Ex 0.040171822 -0.272671023 0.312842846 2 1: GGA LYP 0 3 Ec -0.010718582 0.008997522 0.019716104 2 -1: GGA LYP 0 4 Ex -0.101790883 -0.396765391 0.294974508 2 +1: GGA LYP 0 4 Ex -0.101790883 -0.396765393 0.294974510 2 1: GGA LYP 0 4 Ec 0.027159681 0.036048529 0.008888847 2 1: GGA WC 0 1 Ex -1.467217295 -1.510426593 0.043209298 2 -1: GGA WC 0 2 Ex -1.654379767 -1.611170450 0.043209317 2 +1: GGA WC 0 2 Ex -1.654379767 -1.611170450 0.043209318 2 1: GGA WC 0 3 Ex 0.014899550 -0.161625892 0.176525442 2 1: GGA WC 0 4 Ex -0.037753786 -0.214523623 0.176769837 2 1: GGA PBEJsJrLO 0 1 Ex -1.449378033 -1.486148994 0.036770962 2 @@ -5197,7 +5239,7 @@ 1: GGA PBEJsJrLO 0 4 Ex -0.042234176 -0.193877804 0.151643628 2 1: GGA PBEJsJrHEG 0 1 Ex -1.467413403 -1.498488684 0.031075281 2 1: GGA PBEJsJrHEG 0 2 Ex -1.661492755 -1.630417455 0.031075300 2 -1: GGA PBEJsJrHEG 0 3 Ex 0.015450186 -0.106291566 0.121741752 2 +1: GGA PBEJsJrHEG 0 3 Ex 0.015450186 -0.106291572 0.121741758 2 1: GGA PBEJsJrHEG 0 4 Ex -0.039149036 -0.164221576 0.125072541 2 1: GGA PBEGcGxLO 0 1 Ex -1.380485170 -1.413704985 0.033219815 2 1: GGA PBEGcGxLO 0 2 Ex -1.662854641 -1.629634807 0.033219834 2 @@ -5215,22 +5257,22 @@ 1: GGA AM05 0 1 Ec -0.106796654 -0.104393138 0.002403516 2 1: GGA AM05 0 2 Ex -1.675903620 -1.651714580 0.024189041 2 1: GGA AM05 0 2 Ec -0.074567902 -0.076971418 0.002403516 2 -1: GGA AM05 0 3 Ex 0.053114455 -0.081212217 0.134326672 2 +1: GGA AM05 0 3 Ex 0.053114455 -0.081212219 0.134326674 2 1: GGA AM05 0 3 Ec -0.002565653 0.005598527 0.008164180 2 -1: GGA AM05 0 4 Ex -0.134586060 -0.247556117 0.112970058 2 +1: GGA AM05 0 4 Ex -0.134586060 -0.247556117 0.112970057 2 1: GGA AM05 0 4 Ec 0.006501076 0.015680729 0.009179653 2 -1: GGA PW86 0 1 Ex -1.439119728 -1.501465293 0.062345565 2 +1: GGA PW86 0 1 Ex -1.439119728 -1.501465293 0.062345564 2 1: GGA PW86 0 2 Ex -1.600579782 -1.538234197 0.062345585 2 -1: GGA PW86 0 3 Ex 0.012853443 -0.237114750 0.249968193 2 -1: GGA PW86 0 4 Ex -0.032569180 -0.285756772 0.253187591 2 -1: GGA B88 0 1 Ex -1.126310170 -1.195449610 0.069139440 2 +1: GGA PW86 0 3 Ex 0.012853443 -0.237114754 0.249968197 2 +1: GGA PW86 0 4 Ex -0.032569180 -0.285756772 0.253187592 2 +1: GGA B88 0 1 Ex -1.126310170 -1.195449610 0.069139441 2 1: GGA B88 0 2 Ex -1.629549357 -1.560409895 0.069139462 2 1: GGA B88 0 3 Ex 0.040061651 -0.272559952 0.312621603 2 1: GGA B88 0 4 Ex -0.101511721 -0.396265658 0.294753937 2 -1: GGA C09 0 1 Ex -1.013238500 -1.059192161 0.045953661 2 +1: GGA C09 0 1 Ex -1.013238500 -1.059192160 0.045953660 2 1: GGA C09 0 2 Ex -1.654248568 -1.608294887 0.045953681 2 1: GGA C09 0 3 Ex 0.051029256 -0.178754700 0.229783957 2 -1: GGA C09 0 4 Ex -0.129302401 -0.333893256 0.204590855 2 +1: GGA C09 0 4 Ex -0.129302401 -0.333893257 0.204590856 2 1: GGA BH 0 1 Ex -1.449479335 -1.482720397 0.033241062 2 1: GGA BH 0 2 Ex -1.671775090 -1.638534007 0.033241082 2 1: GGA BH 0 3 Ex 0.017696426 -0.135780126 0.153476552 2 @@ -5245,16 +5287,16 @@ 1: GGA PW91 0 2 Ex -1.694678207 -1.662315269 0.032362938 2 1: GGA PW91 0 3 Ex 0.303447281 0.271426678 0.032020603 2 1: GGA PW91 0 4 Ex 0.474392116 0.546295044 0.071902928 2 -1: GGA PBE 0 1 Ex -0.650269148 -0.681636634 0.031367486 2 -1: GGA PBE 0 2 Ex -1.741666170 -1.710298698 0.031367472 2 -1: GGA PBE 0 3 Ex 0.219688753 0.188653000 0.031035753 2 +1: GGA PBE 0 1 Ex -0.650269148 -0.681636631 0.031367483 2 +1: GGA PBE 0 2 Ex -1.741666170 -1.710298697 0.031367472 2 +1: GGA PBE 0 3 Ex 0.219688753 0.188652999 0.031035754 2 1: GGA PBE 0 4 Ex 0.343448826 0.413140116 0.069691290 2 1: GGA RPBE 0 1 Ex -0.649405323 -0.682783909 0.033378586 2 1: GGA RPBE 0 2 Ex -1.733830242 -1.700451667 0.033378575 2 1: GGA RPBE 0 3 Ex 0.218285329 0.185259747 0.033025582 2 1: GGA RPBE 0 4 Ex 0.341254793 0.415414286 0.074159493 2 1: GGA revPBE 0 1 Ex -0.762980279 -0.795777757 0.032797478 2 -1: GGA revPBE 0 2 Ex -1.748605737 -1.715808270 0.032797466 2 +1: GGA revPBE 0 2 Ex -1.748605737 -1.715808270 0.032797467 2 1: GGA revPBE 0 3 Ex 0.198397855 0.165947224 0.032450630 2 1: GGA revPBE 0 4 Ex 0.310163854 0.383032263 0.072868410 2 1: GGA LYP 0 1 Ex -4.960102503 -4.972450380 0.012347877 2 @@ -5262,54 +5304,54 @@ 1: GGA LYP 0 2 Ex -2.224230651 -2.211882777 0.012347874 2 1: GGA LYP 0 2 Ec -0.120722421 -0.089847648 0.030874773 2 1: GGA LYP 0 3 Ex -0.550707271 -0.708653606 0.157946335 2 -1: GGA LYP 0 3 Ec -0.071837386 -0.024750325 0.047087061 2 -1: GGA LYP 0 4 Ex -0.860944235 -0.740293801 0.120650434 2 +1: GGA LYP 0 3 Ec -0.071837386 -0.024750325 0.047087062 2 +1: GGA LYP 0 4 Ex -0.860944235 -0.740293802 0.120650434 2 1: GGA LYP 0 4 Ec -0.112306459 -0.093369665 0.018936794 2 -1: GGA WC 0 1 Ex -0.652252264 -0.678875420 0.026623157 2 +1: GGA WC 0 1 Ex -0.652252264 -0.678875417 0.026623154 2 1: GGA WC 0 2 Ex -1.759635010 -1.733011867 0.026623142 2 1: GGA WC 0 3 Ex 0.222906541 0.196564939 0.026341602 2 -1: GGA WC 0 4 Ex 0.348479331 0.407629820 0.059150489 2 -1: GGA PBEJsJrLO 0 1 Ex -0.652558449 -0.675043945 0.022485496 2 -1: GGA PBEJsJrLO 0 2 Ex -1.762403328 -1.739917843 0.022485485 2 +1: GGA WC 0 4 Ex 0.348479331 0.407629819 0.059150489 2 +1: GGA PBEJsJrLO 0 1 Ex -0.652558449 -0.675043948 0.022485499 2 +1: GGA PBEJsJrLO 0 2 Ex -1.762403328 -1.739917843 0.022485486 2 1: GGA PBEJsJrLO 0 3 Ex 0.223402147 0.201154443 0.022247704 2 -1: GGA PBEJsJrLO 0 4 Ex 0.349254133 0.399211703 0.049957571 2 -1: GGA PBEJsJrHEG 0 1 Ex -0.588175428 -0.609788985 0.021613557 2 +1: GGA PBEJsJrLO 0 4 Ex 0.349254133 0.399211704 0.049957571 2 +1: GGA PBEJsJrHEG 0 1 Ex -0.588175428 -0.609788986 0.021613558 2 1: GGA PBEJsJrHEG 0 2 Ex -1.758649642 -1.737036096 0.021613545 2 -1: GGA PBEJsJrHEG 0 3 Ex 0.235606306 0.214221324 0.021384982 2 -1: GGA PBEJsJrHEG 0 4 Ex 0.368333417 0.416353736 0.048020319 2 -1: GGA PBEGcGxLO 0 1 Ex -0.653584522 -0.672227242 0.018642720 2 +1: GGA PBEJsJrHEG 0 3 Ex 0.235606306 0.214221323 0.021384982 2 +1: GGA PBEJsJrHEG 0 4 Ex 0.368333417 0.416353736 0.048020320 2 +1: GGA PBEGcGxLO 0 1 Ex -0.653584522 -0.672227243 0.018642721 2 1: GGA PBEGcGxLO 0 2 Ex -1.771699487 -1.753056779 0.018642707 2 -1: GGA PBEGcGxLO 0 3 Ex 0.225066843 0.206621276 0.018445567 2 -1: GGA PBEGcGxLO 0 4 Ex 0.351856624 0.393276431 0.041419808 2 +1: GGA PBEGcGxLO 0 3 Ex 0.225066843 0.206621275 0.018445568 2 +1: GGA PBEGcGxLO 0 4 Ex 0.351856624 0.393276432 0.041419808 2 1: GGA PBEGcGxHEG 0 1 Ex -0.589084642 -0.607129708 0.018045066 2 1: GGA PBEGcGxHEG 0 2 Ex -1.766885239 -1.748840184 0.018045055 2 -1: GGA PBEGcGxHEG 0 3 Ex 0.237081043 0.219226811 0.017854232 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.370638937 0.410730897 0.040091960 2 -1: GGA PBESOL 0 1 Ex -0.653584522 -0.672227242 0.018642720 2 +1: GGA PBEGcGxHEG 0 3 Ex 0.237081043 0.219226812 0.017854232 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.370638937 0.410730898 0.040091961 2 +1: GGA PBESOL 0 1 Ex -0.653584522 -0.672227243 0.018642721 2 1: GGA PBESOL 0 2 Ex -1.771699487 -1.753056779 0.018642707 2 -1: GGA PBESOL 0 3 Ex 0.225066843 0.206621276 0.018445567 2 -1: GGA PBESOL 0 4 Ex 0.351856624 0.393276431 0.041419808 2 -1: GGA AM05 0 1 Ex -4.036699802 -4.029492897 0.007206905 2 -1: GGA AM05 0 1 Ec -0.272275592 -0.271353928 0.000921664 2 +1: GGA PBESOL 0 3 Ex 0.225066843 0.206621275 0.018445568 2 +1: GGA PBESOL 0 4 Ex 0.351856624 0.393276432 0.041419808 2 +1: GGA AM05 0 1 Ex -4.036699802 -4.029492898 0.007206904 2 +1: GGA AM05 0 1 Ec -0.272275592 -0.271353929 0.000921664 2 1: GGA AM05 0 2 Ex -2.180926788 -2.188133693 0.007206905 2 1: GGA AM05 0 2 Ec -0.074298200 -0.075219863 0.000921663 2 1: GGA AM05 0 3 Ex -0.373551009 -0.444688243 0.071137234 2 1: GGA AM05 0 3 Ec -0.039851132 -0.038939216 0.000911916 2 -1: GGA AM05 0 4 Ex -0.583988273 -0.549935886 0.034052388 2 +1: GGA AM05 0 4 Ex -0.583988273 -0.549935886 0.034052387 2 1: GGA AM05 0 4 Ec -0.062300979 -0.064348702 0.002047723 2 -1: GGA PW86 0 1 Ex -2.564722354 -2.607157804 0.042435450 2 +1: GGA PW86 0 1 Ex -2.564722354 -2.607157803 0.042435449 2 1: GGA PW86 0 2 Ex -1.894772893 -1.852337457 0.042435436 2 1: GGA PW86 0 3 Ex -0.134855015 -0.182601762 0.047746747 2 1: GGA PW86 0 4 Ex -0.210824614 -0.112858402 0.097966212 2 1: GGA B88 0 1 Ex -4.958931395 -4.971236193 0.012304797 2 -1: GGA B88 0 2 Ex -2.220580221 -2.208275432 0.012304790 2 -1: GGA B88 0 3 Ex -0.551206337 -0.709105909 0.157899572 2 +1: GGA B88 0 2 Ex -2.220580221 -2.208275432 0.012304789 2 +1: GGA B88 0 3 Ex -0.551206337 -0.709105910 0.157899573 2 1: GGA B88 0 4 Ex -0.861724447 -0.741172377 0.120552069 2 1: GGA C09 0 1 Ex -0.767918902 -0.782567974 0.014649072 2 1: GGA C09 0 2 Ex -1.793295992 -1.778646930 0.014649062 2 1: GGA C09 0 3 Ex 0.206399513 0.191905362 0.014494151 2 -1: GGA C09 0 4 Ex 0.322673189 0.355220034 0.032546846 2 -1: GGA BH 0 1 Ex -2.543064587 -2.557548008 0.014483421 2 +1: GGA C09 0 4 Ex 0.322673189 0.355220035 0.032546846 2 +1: GGA BH 0 1 Ex -2.543064587 -2.557548010 0.014483423 2 1: GGA BH 0 2 Ex -1.987427897 -1.972944490 0.014483407 2 1: GGA BH 0 3 Ex -0.111844846 -0.131857126 0.020012280 2 1: GGA BH 0 4 Ex -0.174851832 -0.139038493 0.035813339 2 @@ -5348,7 +5390,7 @@ 1: GGA WC 0 3 Ex 0.023014837 0.032236502 0.009221665 2 1: GGA WC 0 4 Ex -0.033291073 -0.038014964 0.004723890 2 1: GGA PBEJsJrLO 0 1 Ex -0.228849229 -0.198850831 0.029998398 2 -1: GGA PBEJsJrLO 0 2 Ex -0.204636297 -0.234634719 0.029998423 2 +1: GGA PBEJsJrLO 0 2 Ex -0.204636297 -0.234634720 0.029998423 2 1: GGA PBEJsJrLO 0 3 Ex 0.019777594 0.030316940 0.010539346 2 1: GGA PBEJsJrLO 0 4 Ex -0.028608385 -0.034016990 0.005408605 2 1: GGA PBEJsJrHEG 0 1 Ex -0.214796340 -0.198601372 0.016194967 2 @@ -5379,7 +5421,7 @@ 1: GGA PW86 0 2 Ex -0.256694565 -0.327940296 0.071245731 2 1: GGA PW86 0 3 Ex -0.008405494 0.031427663 0.039833157 2 1: GGA PW86 0 4 Ex 0.012158589 0.009546430 0.002612159 2 -1: GGA B88 0 1 Ex -0.201926947 -0.008105331 0.193821616 2 +1: GGA B88 0 1 Ex -0.201926947 -0.008105331 0.193821617 2 1: GGA B88 0 2 Ex -0.223715333 -0.417536986 0.193821653 2 1: GGA B88 0 3 Ex -0.017797177 0.130843659 0.148640836 2 1: GGA B88 0 4 Ex 0.025743703 0.046481073 0.020737370 2 @@ -5399,30 +5441,30 @@ 1: 4 -0.001460531 0.042374336 -0.067166842 0.011900849 1: GGA PW91 0 1 Ex -0.545058835 -0.433270165 0.111788670 2 1: GGA PW91 0 2 Ex -0.526425191 -0.638213862 0.111788671 2 -1: GGA PW91 0 3 Ex -0.004899057 0.036621142 0.041520199 2 +1: GGA PW91 0 3 Ex -0.004899057 0.036621141 0.041520198 2 1: GGA PW91 0 4 Ex -0.012978556 -0.108900289 0.095921732 2 1: GGA PBE 0 1 Ex -0.487022156 -0.473796485 0.013225671 2 1: GGA PBE 0 2 Ex -0.451554230 -0.464779899 0.013225668 2 -1: GGA PBE 0 3 Ex -0.009325036 0.146281732 0.155606768 2 +1: GGA PBE 0 3 Ex -0.009325036 0.146281734 0.155606770 2 1: GGA PBE 0 4 Ex -0.024703836 -0.092935486 0.068231650 2 1: GGA RPBE 0 1 Ex -0.524522095 -0.516062051 0.008460045 2 1: GGA RPBE 0 2 Ex -0.526569970 -0.535030012 0.008460042 2 1: GGA RPBE 0 3 Ex 0.000538416 0.074350903 0.073812487 2 -1: GGA RPBE 0 4 Ex 0.001426369 -0.032509070 0.033935439 2 +1: GGA RPBE 0 4 Ex 0.001426369 -0.032509071 0.033935439 2 1: GGA revPBE 0 1 Ex -0.563955656 -0.540020954 0.023934702 2 1: GGA revPBE 0 2 Ex -0.475390466 -0.499325165 0.023934699 2 -1: GGA revPBE 0 3 Ex -0.023285083 0.278571189 0.301856273 2 +1: GGA revPBE 0 3 Ex -0.023285083 0.278571190 0.301856274 2 1: GGA revPBE 0 4 Ex -0.061686717 -0.192811259 0.131124542 2 1: GGA LYP 0 1 Ex -0.345261145 -0.493661255 0.148400110 2 -1: GGA LYP 0 1 Ec -1.072629899 -0.814338086 0.258291812 2 +1: GGA LYP 0 1 Ec -1.072629899 -0.814338087 0.258291812 2 1: GGA LYP 0 2 Ex -0.310728159 -0.162328049 0.148400110 2 1: GGA LYP 0 2 Ec -0.351342873 -0.609634685 0.258291812 2 -1: GGA LYP 0 3 Ex -0.009079227 0.542153833 0.551233060 2 +1: GGA LYP 0 3 Ex -0.009079227 0.542153835 0.551233062 2 1: GGA LYP 0 3 Ec -0.189636904 -0.028633616 0.161003288 2 1: GGA LYP 0 4 Ex -0.024052639 -0.125597445 0.101544807 2 1: GGA LYP 0 4 Ec -0.502385061 -0.748577556 0.246192495 2 1: GGA WC 0 1 Ex -0.479156472 -0.463079944 0.016076528 2 -1: GGA WC 0 2 Ex -0.434091247 -0.450167772 0.016076525 2 +1: GGA WC 0 2 Ex -0.434091247 -0.450167772 0.016076526 2 1: GGA WC 0 3 Ex -0.011848307 0.173108043 0.184956350 2 1: GGA WC 0 4 Ex -0.031388470 -0.112745325 0.081356855 2 1: GGA PBEJsJrLO 0 1 Ex -0.471997923 -0.456786911 0.015211012 2 @@ -5435,21 +5477,21 @@ 1: GGA PBEJsJrHEG 0 4 Ex -0.013720648 -0.060455211 0.046734563 2 1: GGA PBEGcGxLO 0 1 Ex -0.462565924 -0.446735536 0.015830388 2 1: GGA PBEGcGxLO 0 2 Ex -0.405637637 -0.421468023 0.015830386 2 -1: GGA PBEGcGxLO 0 3 Ex -0.014967279 0.191118235 0.206085514 2 -1: GGA PBEGcGxLO 0 4 Ex -0.039651234 -0.128807086 0.089155852 2 +1: GGA PBEGcGxLO 0 3 Ex -0.014967279 0.191118238 0.206085516 2 +1: GGA PBEGcGxLO 0 4 Ex -0.039651234 -0.128807086 0.089155851 2 1: GGA PBEGcGxHEG 0 1 Ex -0.421881633 -0.411999640 0.009881993 2 1: GGA PBEGcGxHEG 0 2 Ex -0.396819714 -0.406701705 0.009881991 2 1: GGA PBEGcGxHEG 0 3 Ex -0.006589145 0.112849368 0.119438513 2 1: GGA PBEGcGxHEG 0 4 Ex -0.017455927 -0.069634721 0.052178794 2 1: GGA PBESOL 0 1 Ex -0.462565924 -0.446735536 0.015830388 2 1: GGA PBESOL 0 2 Ex -0.405637637 -0.421468023 0.015830386 2 -1: GGA PBESOL 0 3 Ex -0.014967279 0.191118235 0.206085514 2 -1: GGA PBESOL 0 4 Ex -0.039651234 -0.128807086 0.089155852 2 +1: GGA PBESOL 0 3 Ex -0.014967279 0.191118238 0.206085516 2 +1: GGA PBESOL 0 4 Ex -0.039651234 -0.128807086 0.089155851 2 1: GGA AM05 0 1 Ex -0.288624515 -0.388426662 0.099802146 2 1: GGA AM05 0 1 Ec -0.043853172 -0.043945374 0.000092202 2 1: GGA AM05 0 2 Ex -0.268151180 -0.168349033 0.099802146 2 1: GGA AM05 0 2 Ec -0.040594682 -0.040502479 0.000092202 2 -1: GGA AM05 0 3 Ex -0.005382739 0.361905360 0.367288099 2 +1: GGA AM05 0 3 Ex -0.005382739 0.361905361 0.367288100 2 1: GGA AM05 0 3 Ec -0.000856705 -0.001861847 0.001005142 2 1: GGA AM05 0 4 Ex -0.014259924 -0.081257103 0.066997179 2 1: GGA AM05 0 4 Ec -0.002269578 -0.001823975 0.000445603 2 @@ -5463,11 +5505,11 @@ 1: GGA B88 0 4 Ex -0.024050962 -0.125591477 0.101540515 2 1: GGA C09 0 1 Ex -0.521049971 -0.475855710 0.045194261 2 1: GGA C09 0 2 Ex -0.358982921 -0.404177179 0.045194258 2 -1: GGA C09 0 3 Ex -0.042609797 0.486794947 0.529404743 2 -1: GGA C09 0 4 Ex -0.112881643 -0.345161080 0.232279437 2 +1: GGA C09 0 3 Ex -0.042609797 0.486794946 0.529404742 2 +1: GGA C09 0 4 Ex -0.112881643 -0.345161079 0.232279437 2 1: GGA BH 0 1 Ex -0.444463074 -0.484080901 0.039617828 2 1: GGA BH 0 2 Ex -0.411168366 -0.371550535 0.039617832 2 -1: GGA BH 0 3 Ex -0.008753665 0.262024818 0.270778483 2 +1: GGA BH 0 3 Ex -0.008753665 0.262024819 0.270778484 2 1: GGA BH 0 4 Ex -0.023190163 -0.096961674 0.073771512 2 1: 1: iSpin dens gradDens @@ -5475,10 +5517,10 @@ 1: 2 0.886843880 -7.748366575 -8.139511163 -4.972538492 1: 3 -0.121908398 6.612686703 2.470174092 2.362156981 1: 4 -0.697678676 -4.151668219 9.953874076 7.582497009 -1: GGA PW91 0 1 Ex -1.630441679 -1.567890694 0.062550984 2 +1: GGA PW91 0 1 Ex -1.630441679 -1.567890694 0.062550985 2 1: GGA PW91 0 2 Ex -1.731667621 -1.794218592 0.062550972 2 1: GGA PW91 0 3 Ex -0.055744691 -0.032419897 0.023324794 2 -1: GGA PW91 0 4 Ex -0.319025454 -0.313177473 0.005847981 2 +1: GGA PW91 0 4 Ex -0.319025454 -0.313177472 0.005847981 2 1: GGA PBE 0 1 Ex -1.320404874 -1.209496414 0.110908459 2 1: GGA PBE 0 2 Ex -1.315376626 -1.426285071 0.110908445 2 1: GGA PBE 0 3 Ex 0.002769034 -0.011416717 0.014185752 2 @@ -5491,41 +5533,41 @@ 1: GGA revPBE 0 2 Ex -1.382553433 -1.519753397 0.137199965 2 1: GGA revPBE 0 3 Ex -0.015721588 -0.036567654 0.020846067 2 1: GGA revPBE 0 4 Ex -0.089974249 -0.064565139 0.025409110 2 -1: GGA LYP 0 1 Ex -1.133370223 -0.969762806 0.163607417 2 +1: GGA LYP 0 1 Ex -1.133370223 -0.969762806 0.163607418 2 1: GGA LYP 0 1 Ec 0.041592420 0.095901570 0.054309150 2 1: GGA LYP 0 2 Ex -1.058407035 -1.222014452 0.163607417 2 1: GGA LYP 0 2 Ec 0.042925976 -0.011383174 0.054309150 2 -1: GGA LYP 0 3 Ex 0.041281905 -0.015914895 0.057196800 2 +1: GGA LYP 0 3 Ex 0.041281905 -0.015914894 0.057196799 2 1: GGA LYP 0 3 Ec 0.000734384 0.006730548 0.005996164 2 1: GGA LYP 0 4 Ex 0.236255299 0.272205645 0.035950346 2 1: GGA LYP 0 4 Ec 0.004202859 0.011771199 0.007568340 2 1: GGA WC 0 1 Ex -1.354664340 -1.274572392 0.080091948 2 1: GGA WC 0 2 Ex -1.337768326 -1.417860260 0.080091934 2 -1: GGA WC 0 3 Ex 0.009304563 -0.001977441 0.011282003 2 +1: GGA WC 0 3 Ex 0.009304563 -0.001977440 0.011282003 2 1: GGA WC 0 4 Ex 0.053249776 0.067927602 0.014677826 2 -1: GGA PBEJsJrLO 0 1 Ex -1.302289896 -1.210443713 0.091846183 2 +1: GGA PBEJsJrLO 0 1 Ex -1.302289896 -1.210443714 0.091846183 2 1: GGA PBEJsJrLO 0 2 Ex -1.286365080 -1.378211248 0.091846168 2 1: GGA PBEJsJrLO 0 3 Ex 0.008769728 -0.004771071 0.013540799 2 -1: GGA PBEJsJrLO 0 4 Ex 0.050188932 0.067126241 0.016937309 2 +1: GGA PBEJsJrLO 0 4 Ex 0.050188932 0.067126241 0.016937310 2 1: GGA PBEJsJrHEG 0 1 Ex -1.282645346 -1.206354760 0.076290586 2 1: GGA PBEJsJrHEG 0 2 Ex -1.246776836 -1.323067408 0.076290573 2 1: GGA PBEJsJrHEG 0 3 Ex 0.019752634 0.010007340 0.009745295 2 1: GGA PBEJsJrHEG 0 4 Ex 0.113043826 0.126850056 0.013806230 2 1: GGA PBEGcGxLO 0 1 Ex -1.292686123 -1.210730704 0.081955419 2 1: GGA PBEGcGxLO 0 2 Ex -1.269112937 -1.351068343 0.081955405 2 -1: GGA PBEGcGxLO 0 3 Ex 0.012981652 -0.000356243 0.013337895 2 +1: GGA PBEGcGxLO 0 3 Ex 0.012981652 -0.000356244 0.013337896 2 1: GGA PBEGcGxLO 0 4 Ex 0.074293664 0.089626363 0.015332699 2 1: GGA PBEGcGxHEG 0 1 Ex -1.275578414 -1.206491943 0.069086471 2 1: GGA PBEGcGxHEG 0 2 Ex -1.236019684 -1.305106141 0.069086458 2 1: GGA PBEGcGxHEG 0 3 Ex 0.021784822 0.012307544 0.009477278 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.124673988 0.137290462 0.012616475 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.124673988 0.137290462 0.012616474 2 1: GGA PBESOL 0 1 Ex -1.292686123 -1.210730704 0.081955419 2 1: GGA PBESOL 0 2 Ex -1.269112937 -1.351068343 0.081955405 2 -1: GGA PBESOL 0 3 Ex 0.012981652 -0.000356243 0.013337895 2 +1: GGA PBESOL 0 3 Ex 0.012981652 -0.000356244 0.013337896 2 1: GGA PBESOL 0 4 Ex 0.074293664 0.089626363 0.015332699 2 1: GGA AM05 0 1 Ex -1.092837709 -1.010543649 0.082294060 2 1: GGA AM05 0 1 Ec -0.084729734 -0.086126041 0.001396307 2 -1: GGA AM05 0 2 Ex -0.993141159 -1.075435220 0.082294061 2 +1: GGA AM05 0 2 Ex -0.993141159 -1.075435219 0.082294060 2 1: GGA AM05 0 2 Ec -0.096226544 -0.094830237 0.001396307 2 1: GGA AM05 0 3 Ex 0.054902461 0.018983359 0.035919102 2 1: GGA AM05 0 3 Ec -0.006331244 -0.006186915 0.000144329 2 @@ -5535,9 +5577,9 @@ 1: GGA PW86 0 2 Ex -1.220652182 -1.352867207 0.132215025 2 1: GGA PW86 0 3 Ex 0.022133589 -0.007377543 0.029511132 2 1: GGA PW86 0 4 Ex 0.126669969 0.152802310 0.026132340 2 -1: GGA B88 0 1 Ex -1.132193268 -0.968680806 0.163512461 2 -1: GGA B88 0 2 Ex -1.057428557 -1.220941001 0.163512444 2 -1: GGA B88 0 3 Ex 0.041172605 -0.016005465 0.057178069 2 +1: GGA B88 0 1 Ex -1.132193268 -0.968680807 0.163512461 2 +1: GGA B88 0 2 Ex -1.057428557 -1.220941002 0.163512445 2 +1: GGA B88 0 3 Ex 0.041172605 -0.016005466 0.057178070 2 1: GGA B88 0 4 Ex 0.235629774 0.271561772 0.035931998 2 1: GGA C09 0 1 Ex -1.402752204 -1.321311560 0.081440644 2 1: GGA C09 0 2 Ex -1.424123322 -1.505563951 0.081440629 2 @@ -5553,30 +5595,30 @@ 1: 2 0.121741371 0.385640186 0.181590907 0.325051722 1: 3 0.009870581 0.669726048 0.146145873 -0.718810262 1: 4 -0.010311133 0.856216994 -0.764069030 -0.069831672 -1: GGA PW91 0 1 Ex -1.071224439 -1.211909409 0.140684969 2 +1: GGA PW91 0 1 Ex -1.071224439 -1.211909408 0.140684969 2 1: GGA PW91 0 2 Ex -0.603188027 -0.462503053 0.140684974 2 1: GGA PW91 0 3 Ex 0.094919055 0.119210254 0.024291199 2 -1: GGA PW91 0 4 Ex -0.099155565 0.256130006 0.355285570 2 +1: GGA PW91 0 4 Ex -0.099155565 0.256130007 0.355285571 2 1: GGA PBE 0 1 Ex -0.759950928 -0.885301960 0.125351031 2 1: GGA PBE 0 2 Ex -0.576633383 -0.451282347 0.125351036 2 1: GGA PBE 0 3 Ex 0.037177296 -0.137781926 0.174959222 2 -1: GGA PBE 0 4 Ex -0.038836625 0.089521866 0.128358491 2 +1: GGA PBE 0 4 Ex -0.038836625 0.089521865 0.128358490 2 1: GGA RPBE 0 1 Ex -0.884811538 -1.057453572 0.172642034 2 1: GGA RPBE 0 2 Ex -0.543063122 -0.370421083 0.172642039 2 1: GGA RPBE 0 3 Ex 0.069307507 -0.108028294 0.177335800 2 -1: GGA RPBE 0 4 Ex -0.072400899 0.165294599 0.237695499 2 +1: GGA RPBE 0 4 Ex -0.072400899 0.165294600 0.237695499 2 1: GGA revPBE 0 1 Ex -0.812655520 -0.967121375 0.154465855 2 1: GGA revPBE 0 2 Ex -0.546900395 -0.392434535 0.154465860 2 1: GGA revPBE 0 3 Ex 0.053895861 -0.203530053 0.257425914 2 -1: GGA revPBE 0 4 Ex -0.056301388 0.061828102 0.118129490 2 -1: GGA LYP 0 1 Ex -0.509974480 -0.618710893 0.108736413 2 +1: GGA revPBE 0 4 Ex -0.056301388 0.061828102 0.118129489 2 +1: GGA LYP 0 1 Ex -0.509974480 -0.618710893 0.108736412 2 1: GGA LYP 0 1 Ec -0.462244994 -0.509490797 0.047245803 2 1: GGA LYP 0 2 Ex -0.550240557 -0.441504145 0.108736412 2 1: GGA LYP 0 2 Ec -0.071466379 -0.024220576 0.047245803 2 1: GGA LYP 0 3 Ex -0.008166070 -0.469204496 0.461038426 2 1: GGA LYP 0 3 Ec 0.079250964 0.250227271 0.170976307 2 -1: GGA LYP 0 4 Ex 0.008530545 -0.176179528 0.184710073 2 -1: GGA LYP 0 4 Ec -0.082788162 0.192388402 0.275176564 2 +1: GGA LYP 0 4 Ex 0.008530545 -0.176179529 0.184710074 2 +1: GGA LYP 0 4 Ec -0.082788162 0.192388403 0.275176565 2 1: GGA WC 0 1 Ex -0.750353418 -0.843475529 0.093122111 2 1: GGA WC 0 2 Ex -0.592877063 -0.499754948 0.093122115 2 1: GGA WC 0 3 Ex 0.031936632 -0.113695355 0.145631987 2 @@ -5588,43 +5630,43 @@ 1: GGA PBEJsJrHEG 0 1 Ex -0.684099874 -0.770310991 0.086211117 2 1: GGA PBEJsJrHEG 0 2 Ex -0.588291331 -0.502080209 0.086211122 2 1: GGA PBEJsJrHEG 0 3 Ex 0.019430233 -0.100739493 0.120169726 2 -1: GGA PBEJsJrHEG 0 4 Ex -0.020297460 0.068135031 0.088432491 2 +1: GGA PBEJsJrHEG 0 4 Ex -0.020297460 0.068135032 0.088432492 2 1: GGA PBEGcGxLO 0 1 Ex -0.689628726 -0.780826007 0.091197281 2 1: GGA PBEGcGxLO 0 2 Ex -0.570825594 -0.479628309 0.091197285 2 1: GGA PBEGcGxLO 0 3 Ex 0.024093598 -0.139276830 0.163370428 2 1: GGA PBEGcGxLO 0 4 Ex -0.025168964 0.033676511 0.058845475 2 1: GGA PBEGcGxHEG 0 1 Ex -0.668319515 -0.746699175 0.078379661 2 1: GGA PBEGcGxHEG 0 2 Ex -0.585174065 -0.506794399 0.078379666 2 -1: GGA PBEGcGxHEG 0 3 Ex 0.016862123 -0.100669025 0.117531148 2 +1: GGA PBEGcGxHEG 0 3 Ex 0.016862123 -0.100669024 0.117531147 2 1: GGA PBEGcGxHEG 0 4 Ex -0.017614728 0.054860495 0.072475222 2 1: GGA PBESOL 0 1 Ex -0.689628726 -0.780826007 0.091197281 2 1: GGA PBESOL 0 2 Ex -0.570825594 -0.479628309 0.091197285 2 1: GGA PBESOL 0 3 Ex 0.024093598 -0.139276830 0.163370428 2 1: GGA PBESOL 0 4 Ex -0.025168964 0.033676511 0.058845475 2 -1: GGA AM05 0 1 Ex -0.442053997 -0.488465055 0.046411059 2 +1: GGA AM05 0 1 Ex -0.442053997 -0.488465055 0.046411058 2 1: GGA AM05 0 1 Ec -0.064069927 -0.061507456 0.002562472 2 1: GGA AM05 0 2 Ex -0.546851216 -0.500440157 0.046411059 2 1: GGA AM05 0 2 Ec -0.052199801 -0.054762273 0.002562472 2 1: GGA AM05 0 3 Ex -0.021253161 -0.304873307 0.283620146 2 1: GGA AM05 0 3 Ec 0.002407294 0.005202253 0.002794959 2 -1: GGA AM05 0 4 Ex 0.022201750 -0.139765193 0.161966943 2 +1: GGA AM05 0 4 Ex 0.022201750 -0.139765194 0.161966944 2 1: GGA AM05 0 4 Ec -0.002514738 -0.005886915 0.003372177 2 -1: GGA PW86 0 1 Ex -0.659836258 -0.771341729 0.111505470 2 +1: GGA PW86 0 1 Ex -0.659836258 -0.771341729 0.111505471 2 1: GGA PW86 0 2 Ex -0.596800481 -0.485295005 0.111505475 2 -1: GGA PW86 0 3 Ex 0.012783827 -0.251587305 0.264371132 2 -1: GGA PW86 0 4 Ex -0.013354406 -0.003264696 0.010089710 2 +1: GGA PW86 0 3 Ex 0.012783827 -0.251587304 0.264371131 2 +1: GGA PW86 0 4 Ex -0.013354406 -0.003264696 0.010089709 2 1: GGA B88 0 1 Ex -0.509876263 -0.618597879 0.108721615 2 1: GGA B88 0 2 Ex -0.550115445 -0.441393826 0.108721619 2 -1: GGA B88 0 3 Ex -0.008160615 -0.469152161 0.460991546 2 +1: GGA B88 0 3 Ex -0.008160615 -0.469152162 0.460991547 2 1: GGA B88 0 4 Ex 0.008524847 -0.176175298 0.184700145 2 1: GGA C09 0 1 Ex -0.696282230 -0.782168405 0.085886175 2 1: GGA C09 0 2 Ex -0.555432928 -0.469546749 0.085886179 2 1: GGA C09 0 3 Ex 0.028564621 -0.229434189 0.257998810 2 -1: GGA C09 0 4 Ex -0.029839542 -0.074114179 0.044274637 2 -1: GGA BH 0 1 Ex -0.674936167 -0.778486450 0.103550283 2 -1: GGA BH 0 2 Ex -0.536910071 -0.433359784 0.103550287 2 -1: GGA BH 0 3 Ex 0.027992067 -0.222194905 0.250186972 2 -1: GGA BH 0 4 Ex -0.029241433 -0.024348731 0.004892702 2 +1: GGA C09 0 4 Ex -0.029839542 -0.074114178 0.044274637 2 +1: GGA BH 0 1 Ex -0.674936167 -0.778486450 0.103550282 2 +1: GGA BH 0 2 Ex -0.536910071 -0.433359784 0.103550286 2 +1: GGA BH 0 3 Ex 0.027992067 -0.222194905 0.250186973 2 +1: GGA BH 0 4 Ex -0.029241433 -0.024348732 0.004892702 2 1: 1: iSpin dens gradDens 1: 1 0.764852076 0.311476777 4.044384204 5.663161443 @@ -5635,10 +5677,10 @@ 1: GGA PW91 0 2 Ex -0.881225862 -0.836823889 0.044401973 2 1: GGA PW91 0 3 Ex 0.402856443 0.387178729 0.015677714 2 1: GGA PW91 0 4 Ex -0.515758528 -0.537205575 0.021447047 2 -1: GGA PBE 0 1 Ex -1.164311108 -1.207015377 0.042704268 2 +1: GGA PBE 0 1 Ex -1.164311108 -1.207015377 0.042704269 2 1: GGA PBE 0 2 Ex -1.240108614 -1.197404335 0.042704278 2 1: GGA PBE 0 3 Ex 0.142851221 0.129231223 0.013619998 2 -1: GGA PBE 0 4 Ex -0.182885831 -0.202373798 0.019487967 2 +1: GGA PBE 0 4 Ex -0.182885831 -0.202373799 0.019487967 2 1: GGA RPBE 0 1 Ex -1.165486189 -1.209922331 0.044436143 2 1: GGA RPBE 0 2 Ex -1.240156732 -1.195720581 0.044436151 2 1: GGA RPBE 0 3 Ex 0.140727300 0.126499586 0.014227713 2 @@ -5648,7 +5690,7 @@ 1: GGA revPBE 0 3 Ex 0.071848561 0.057878220 0.013970341 2 1: GGA revPBE 0 4 Ex -0.091984399 -0.112020606 0.020036207 2 1: GGA LYP 0 1 Ex -1.221420392 -1.324782352 0.103361960 2 -1: GGA LYP 0 1 Ec -0.195495246 -0.196061477 0.000566230 2 +1: GGA LYP 0 1 Ec -0.195495246 -0.196061476 0.000566230 2 1: GGA LYP 0 2 Ex -1.281764130 -1.178402170 0.103361960 2 1: GGA LYP 0 2 Ec -0.153248686 -0.152682456 0.000566230 2 1: GGA LYP 0 3 Ex 0.113726390 0.147672076 0.033945686 2 @@ -5658,7 +5700,7 @@ 1: GGA WC 0 1 Ex -1.165883160 -1.204086817 0.038203657 2 1: GGA WC 0 2 Ex -1.243248314 -1.205044647 0.038203666 2 1: GGA WC 0 3 Ex 0.145805678 0.133657696 0.012147983 2 -1: GGA WC 0 4 Ex -0.186668286 -0.204073825 0.017405539 2 +1: GGA WC 0 4 Ex -0.186668286 -0.204073825 0.017405538 2 1: GGA PBEJsJrLO 0 1 Ex -1.168554418 -1.198789775 0.030235358 2 1: GGA PBEJsJrLO 0 2 Ex -1.246688354 -1.216452987 0.030235367 2 1: GGA PBEJsJrLO 0 3 Ex 0.147254557 0.137650649 0.009603908 2 @@ -5666,7 +5708,7 @@ 1: GGA PBEJsJrHEG 0 1 Ex -1.092134586 -1.121564618 0.029430032 2 1: GGA PBEJsJrHEG 0 2 Ex -1.191830462 -1.162400422 0.029430041 2 1: GGA PBEJsJrHEG 0 3 Ex 0.187891112 0.178504485 0.009386628 2 -1: GGA PBEJsJrHEG 0 4 Ex -0.240548327 -0.253978858 0.013430532 2 +1: GGA PBEJsJrHEG 0 4 Ex -0.240548327 -0.253978858 0.013430531 2 1: GGA PBEGcGxLO 0 1 Ex -1.170082379 -1.195035632 0.024953253 2 1: GGA PBEGcGxLO 0 2 Ex -1.249314474 -1.224361212 0.024953262 2 1: GGA PBEGcGxLO 0 3 Ex 0.149324196 0.141428711 0.007895485 2 @@ -5674,16 +5716,16 @@ 1: GGA PBEGcGxHEG 0 1 Ex -1.093900862 -1.118288817 0.024387956 2 1: GGA PBEGcGxHEG 0 2 Ex -1.194517654 -1.170129690 0.024387965 2 1: GGA PBEGcGxHEG 0 3 Ex 0.189626711 0.181862624 0.007764087 2 -1: GGA PBEGcGxHEG 0 4 Ex -0.242770334 -0.253888657 0.011118322 2 +1: GGA PBEGcGxHEG 0 4 Ex -0.242770334 -0.253888657 0.011118323 2 1: GGA PBESOL 0 1 Ex -1.170082379 -1.195035632 0.024953253 2 1: GGA PBESOL 0 2 Ex -1.249314474 -1.224361212 0.024953262 2 1: GGA PBESOL 0 3 Ex 0.149324196 0.141428711 0.007895485 2 1: GGA PBESOL 0 4 Ex -0.191172882 -0.202510984 0.011338102 2 -1: GGA AM05 0 1 Ex -1.135771987 -1.175335075 0.039563088 2 +1: GGA AM05 0 1 Ex -1.135771987 -1.175335075 0.039563087 2 1: GGA AM05 0 1 Ec -0.135517355 -0.133095964 0.002421391 2 1: GGA AM05 0 2 Ex -1.230954732 -1.191391644 0.039563087 2 1: GGA AM05 0 2 Ec -0.111695748 -0.114117138 0.002421391 2 -1: GGA AM05 0 3 Ex 0.179385472 0.209380418 0.029994946 2 +1: GGA AM05 0 3 Ex 0.179385472 0.209380418 0.029994947 2 1: GGA AM05 0 3 Ec -0.044895219 -0.044120080 0.000775139 2 1: GGA AM05 0 4 Ex -0.229658948 -0.214428555 0.015230393 2 1: GGA AM05 0 4 Ec 0.057477279 0.058584512 0.001107233 2 @@ -5702,7 +5744,7 @@ 1: GGA BH 0 1 Ex -1.309838485 -1.342460493 0.032622008 2 1: GGA BH 0 2 Ex -1.351612770 -1.318990752 0.032622018 2 1: GGA BH 0 3 Ex 0.078729605 0.083139974 0.004410369 2 -1: GGA BH 0 4 Ex -0.100793883 -0.104109110 0.003315228 2 +1: GGA BH 0 4 Ex -0.100793883 -0.104109111 0.003315228 2 1: 1: iSpin dens gradDens 1: 1 0.007037749 0.074414853 0.015267388 0.044998134 @@ -5730,7 +5772,7 @@ 1: GGA LYP 0 2 Ex -0.280114892 -0.094375288 0.185739604 2 1: GGA LYP 0 2 Ec -0.634812198 -0.816548424 0.181736227 2 1: GGA LYP 0 3 Ex 0.012819246 0.220472521 0.207653275 2 -1: GGA LYP 0 3 Ec 0.207553785 -0.006361166 0.213914952 2 +1: GGA LYP 0 3 Ec 0.207553785 -0.006361167 0.213914952 2 1: GGA LYP 0 4 Ex -0.041735807 0.109649279 0.151385086 2 1: GGA LYP 0 4 Ec -0.675735899 -0.827156083 0.151420184 2 1: GGA WC 0 1 Ex -0.343790556 -0.423980960 0.080190404 2 @@ -5770,7 +5812,7 @@ 1: GGA PW86 0 3 Ex 0.018281905 0.149357750 0.131075846 2 1: GGA PW86 0 4 Ex -0.059520665 0.036867129 0.096387794 2 1: GGA B88 0 1 Ex -0.319470586 -0.505206792 0.185736206 2 -1: GGA B88 0 2 Ex -0.280102244 -0.094366048 0.185736196 2 +1: GGA B88 0 2 Ex -0.280102244 -0.094366048 0.185736195 2 1: GGA B88 0 3 Ex 0.012818930 0.220468373 0.207649443 2 1: GGA B88 0 4 Ex -0.041734777 0.109647556 0.151382333 2 1: GGA C09 0 1 Ex -0.408688183 -0.491650811 0.082962628 2 @@ -5787,31 +5829,31 @@ 1: 2 1.147340599 8.192700965 -7.195909497 -1.378661446 1: 3 0.065131692 -0.501246307 9.187784854 -0.126797178 1: 4 0.133924372 3.002281301 6.366244156 -7.349850762 -1: GGA PW91 0 1 Ex -1.234565421 -1.505811673 0.271246252 2 +1: GGA PW91 0 1 Ex -1.234565421 -1.505811673 0.271246251 2 1: GGA PW91 0 1 Ec -0.091417633 -0.091416497 0.000001136 2 1: GGA PW91 0 2 Ex -1.194560207 -0.923313953 0.271246254 2 1: GGA PW91 0 2 Ec -0.097009547 -0.097011711 0.000002164 2 -1: GGA PW91 0 3 Ex -0.018068938 -0.651259856 0.633190919 2 +1: GGA PW91 0 3 Ex -0.018068938 -0.651259854 0.633190917 2 1: GGA PW91 0 3 Ec 0.002525669 0.002527160 0.000001490 2 1: GGA PW91 0 4 Ex -0.037153512 0.416820219 0.453973731 2 1: GGA PW91 0 4 Ec 0.005193304 0.005196369 0.000003065 2 -1: GGA PBE 0 1 Ex -1.226967096 -1.508537841 0.281570745 2 +1: GGA PBE 0 1 Ex -1.226967096 -1.508537841 0.281570744 2 1: GGA PBE 0 2 Ex -1.202605243 -0.921034496 0.281570747 2 -1: GGA PBE 0 3 Ex -0.011003386 -0.646993637 0.635990251 2 +1: GGA PBE 0 3 Ex -0.011003386 -0.646993635 0.635990249 2 1: GGA PBE 0 4 Ex -0.022625262 0.438268346 0.460893607 2 1: GGA RPBE 0 1 Ex -1.140546303 -1.497151325 0.356605023 2 -1: GGA RPBE 0 2 Ex -1.095316958 -0.738711933 0.356605025 2 +1: GGA RPBE 0 2 Ex -1.095316958 -0.738711932 0.356605026 2 1: GGA RPBE 0 3 Ex -0.020428493 -0.871126434 0.850697941 2 -1: GGA RPBE 0 4 Ex -0.042005251 0.563704304 0.605709555 2 -1: GGA revPBE 0 1 Ex -1.156594941 -1.493967009 0.337372069 2 +1: GGA RPBE 0 4 Ex -0.042005251 0.563704303 0.605709554 2 +1: GGA revPBE 0 1 Ex -1.156594941 -1.493967010 0.337372069 2 1: GGA revPBE 0 2 Ex -1.107916539 -0.770544467 0.337372072 2 -1: GGA revPBE 0 3 Ex -0.021986309 -0.830132512 0.808146203 2 -1: GGA revPBE 0 4 Ex -0.045208447 0.529452255 0.574660702 2 +1: GGA revPBE 0 3 Ex -0.021986309 -0.830132511 0.808146201 2 +1: GGA revPBE 0 4 Ex -0.045208447 0.529452253 0.574660700 2 1: GGA LYP 0 1 Ex -1.208632383 -1.494982545 0.286350162 2 1: GGA LYP 0 1 Ec -0.066577771 -0.073829635 0.007251865 2 1: GGA LYP 0 2 Ex -1.150124917 -0.863774756 0.286350162 2 1: GGA LYP 0 2 Ec -0.068179314 -0.060927449 0.007251865 2 -1: GGA LYP 0 3 Ex -0.026425749 -0.722975470 0.696549721 2 +1: GGA LYP 0 3 Ex -0.026425749 -0.722975472 0.696549723 2 1: GGA LYP 0 3 Ec 0.000723360 0.024562825 0.023839465 2 1: GGA LYP 0 4 Ex -0.054336864 0.438581898 0.492918762 2 1: GGA LYP 0 4 Ec 0.001487380 -0.006202272 0.007689653 2 @@ -5823,46 +5865,46 @@ 1: GGA PBEJsJrLO 0 2 Ex -1.176216935 -0.948964699 0.227252236 2 1: GGA PBEJsJrLO 0 3 Ex -0.021186615 -0.561046759 0.539860143 2 1: GGA PBEJsJrLO 0 4 Ex -0.043564109 0.341334511 0.384898620 2 -1: GGA PBEJsJrHEG 0 1 Ex -1.264925100 -1.458649599 0.193724500 2 -1: GGA PBEJsJrHEG 0 2 Ex -1.232013959 -1.038289455 0.193724503 2 +1: GGA PBEJsJrHEG 0 1 Ex -1.264925100 -1.458649600 0.193724500 2 +1: GGA PBEJsJrHEG 0 2 Ex -1.232013959 -1.038289456 0.193724503 2 1: GGA PBEJsJrHEG 0 3 Ex -0.014864796 -0.452180326 0.437315530 2 1: GGA PBEJsJrHEG 0 4 Ex -0.030565128 0.286412208 0.316977336 2 -1: GGA PBEGcGxLO 0 1 Ex -1.228084636 -1.426580037 0.198495401 2 +1: GGA PBEGcGxLO 0 1 Ex -1.228084636 -1.426580036 0.198495400 2 1: GGA PBEGcGxLO 0 2 Ex -1.172591838 -0.974096435 0.198495403 2 1: GGA PBEGcGxLO 0 3 Ex -0.025064130 -0.508646104 0.483581974 2 1: GGA PBEGcGxLO 0 4 Ex -0.051537090 0.290509638 0.342046729 2 1: GGA PBEGcGxHEG 0 1 Ex -1.261699996 -1.435007254 0.173307258 2 1: GGA PBEGcGxHEG 0 2 Ex -1.219548986 -1.046241725 0.173307260 2 -1: GGA PBEGcGxHEG 0 3 Ex -0.019038118 -0.421468487 0.402430369 2 +1: GGA PBEGcGxHEG 0 3 Ex -0.019038118 -0.421468485 0.402430367 2 1: GGA PBEGcGxHEG 0 4 Ex -0.039146349 0.249873040 0.289019390 2 -1: GGA PBESOL 0 1 Ex -1.228084636 -1.426580037 0.198495401 2 +1: GGA PBESOL 0 1 Ex -1.228084636 -1.426580036 0.198495400 2 1: GGA PBESOL 0 2 Ex -1.172591838 -0.974096435 0.198495403 2 1: GGA PBESOL 0 3 Ex -0.025064130 -0.508646104 0.483581974 2 1: GGA PBESOL 0 4 Ex -0.051537090 0.290509638 0.342046729 2 -1: GGA AM05 0 1 Ex -1.218707181 -1.337950901 0.119243721 2 +1: GGA AM05 0 1 Ex -1.218707181 -1.337950901 0.119243720 2 1: GGA AM05 0 1 Ec -0.078111620 -0.073222694 0.004888926 2 1: GGA AM05 0 2 Ex -1.137004378 -1.017760657 0.119243721 2 1: GGA AM05 0 2 Ec -0.081311559 -0.086200486 0.004888926 2 -1: GGA AM05 0 3 Ex -0.036902261 -0.370646672 0.333744411 2 +1: GGA AM05 0 3 Ex -0.036902261 -0.370646670 0.333744409 2 1: GGA AM05 0 3 Ec 0.001445299 0.010150956 0.008705657 2 -1: GGA AM05 0 4 Ex -0.075878762 0.150629896 0.226508657 2 +1: GGA AM05 0 4 Ex -0.075878762 0.150629897 0.226508658 2 1: GGA AM05 0 4 Ec 0.002971837 -0.003894088 0.006865926 2 -1: GGA PW86 0 1 Ex -1.272751646 -1.562589856 0.289838209 2 -1: GGA PW86 0 2 Ex -1.265569417 -0.975731204 0.289838213 2 -1: GGA PW86 0 3 Ex -0.003243958 -0.628776072 0.625532113 2 +1: GGA PW86 0 1 Ex -1.272751646 -1.562589856 0.289838210 2 +1: GGA PW86 0 2 Ex -1.265569417 -0.975731205 0.289838213 2 +1: GGA PW86 0 3 Ex -0.003243958 -0.628776070 0.625532111 2 1: GGA PW86 0 4 Ex -0.006670256 0.453588241 0.460258497 2 -1: GGA B88 0 1 Ex -1.207325765 -1.493487613 0.286161848 2 -1: GGA B88 0 2 Ex -1.148947256 -0.862785405 0.286161852 2 +1: GGA B88 0 1 Ex -1.207325765 -1.493487614 0.286161849 2 +1: GGA B88 0 2 Ex -1.148947256 -0.862785404 0.286161852 2 1: GGA B88 0 3 Ex -0.026367504 -0.722493393 0.696125889 2 -1: GGA B88 0 4 Ex -0.054217099 0.438394134 0.492611233 2 +1: GGA B88 0 4 Ex -0.054217099 0.438394132 0.492611231 2 1: GGA C09 0 1 Ex -1.192274418 -1.381403163 0.189128745 2 1: GGA C09 0 2 Ex -1.100533089 -0.911404341 0.189128749 2 -1: GGA C09 0 3 Ex -0.041436308 -0.556466807 0.515030499 2 +1: GGA C09 0 3 Ex -0.041436308 -0.556466803 0.515030495 2 1: GGA C09 0 4 Ex -0.085201708 0.267096647 0.352298356 2 1: GGA BH 0 1 Ex -1.150201669 -1.360882714 0.210681045 2 1: GGA BH 0 2 Ex -1.025689383 -0.815008336 0.210681048 2 1: GGA BH 0 3 Ex -0.056237788 -0.670792248 0.614554460 2 -1: GGA BH 0 4 Ex -0.115636646 0.296666654 0.412303300 2 +1: GGA BH 0 4 Ex -0.115636646 0.296666653 0.412303299 2 1: 1: iSpin dens gradDens 1: 1 0.003740167 -0.008527939 0.025081404 0.016917944 @@ -5872,61 +5914,61 @@ 1: GGA PW91 0 1 Ex -0.214292274 -0.133937222 0.080355052 2 1: GGA PW91 0 2 Ex -0.450822760 -0.531177810 0.080355051 2 1: GGA PW91 0 3 Ex -0.165956373 0.002668805 0.168625178 2 -1: GGA PW91 0 4 Ex 0.075167424 0.321034757 0.245867333 2 +1: GGA PW91 0 4 Ex 0.075167424 0.321034757 0.245867332 2 1: GGA PBE 0 1 Ex -0.334348273 -0.339364580 0.005016307 2 1: GGA PBE 0 2 Ex -0.355841555 -0.350825250 0.005016306 2 1: GGA PBE 0 3 Ex -0.015080285 -0.026850091 0.011769806 2 -1: GGA PBE 0 4 Ex 0.006830387 -0.011262874 0.018093261 2 +1: GGA PBE 0 4 Ex 0.006830387 -0.011262875 0.018093261 2 1: GGA RPBE 0 3 Ex -0.026056172 -0.026057502 0.000001329 2 1: GGA RPBE 0 4 Ex 0.011801748 0.011799545 0.000002203 2 1: GGA revPBE 0 1 Ex -0.404877822 -0.416208611 0.011330789 2 1: GGA revPBE 0 2 Ex -0.415921348 -0.404590560 0.011330788 2 1: GGA revPBE 0 3 Ex -0.007748445 -0.034151293 0.026402848 2 -1: GGA revPBE 0 4 Ex 0.003509541 -0.036955965 0.040465505 2 +1: GGA revPBE 0 4 Ex 0.003509541 -0.036955965 0.040465506 2 1: GGA LYP 0 1 Ex -0.276766761 -0.571991234 0.295224473 2 1: GGA LYP 0 1 Ec -0.405395675 0.028664749 0.434060424 2 1: GGA LYP 0 2 Ex -0.253205641 0.042018832 0.295224473 2 1: GGA LYP 0 2 Ec -0.245231957 -0.679292381 0.434060424 2 1: GGA LYP 0 3 Ex 0.016531137 -0.339017679 0.355548816 2 -1: GGA LYP 0 3 Ec 0.112375323 0.266419960 0.154044637 2 -1: GGA LYP 0 4 Ex -0.007487528 -0.327982719 0.320495191 2 +1: GGA LYP 0 3 Ec 0.112375323 0.266419959 0.154044636 2 +1: GGA LYP 0 4 Ex -0.007487528 -0.327982718 0.320495190 2 1: GGA LYP 0 4 Ec -0.050898700 -0.393727689 0.342828990 2 1: GGA WC 0 1 Ex -0.332366763 -0.337788427 0.005421664 2 1: GGA WC 0 2 Ex -0.353442151 -0.348020488 0.005421663 2 1: GGA WC 0 3 Ex -0.014787079 -0.027013147 0.012226068 2 -1: GGA WC 0 4 Ex 0.006697583 -0.011765252 0.018462836 2 +1: GGA WC 0 4 Ex 0.006697583 -0.011765253 0.018462836 2 1: GGA PBEJsJrLO 0 1 Ex -0.330088933 -0.337015525 0.006926592 2 1: GGA PBEJsJrLO 0 2 Ex -0.345706899 -0.338780309 0.006926591 2 1: GGA PBEJsJrLO 0 3 Ex -0.010958000 -0.027118190 0.016160190 2 -1: GGA PBEJsJrLO 0 4 Ex 0.004963260 -0.019817632 0.024780892 2 +1: GGA PBEJsJrLO 0 4 Ex 0.004963260 -0.019817633 0.024780893 2 1: GGA PBEJsJrHEG 0 1 Ex -0.289518653 -0.292950114 0.003431461 2 1: GGA PBEJsJrHEG 0 2 Ex -0.310766585 -0.307335125 0.003431460 2 1: GGA PBEJsJrHEG 0 3 Ex -0.014908141 -0.022959821 0.008051680 2 -1: GGA PBEJsJrHEG 0 4 Ex 0.006752416 -0.005625403 0.012377819 2 +1: GGA PBEJsJrHEG 0 4 Ex 0.006752416 -0.005625403 0.012377820 2 1: GGA PBEGcGxLO 0 1 Ex -0.327170282 -0.335370795 0.008200513 2 1: GGA PBEGcGxLO 0 2 Ex -0.338904457 -0.330703946 0.008200511 2 1: GGA PBEGcGxLO 0 3 Ex -0.008233024 -0.027286424 0.019053400 2 -1: GGA PBEGcGxLO 0 4 Ex 0.003729023 -0.025435232 0.029164256 2 +1: GGA PBEGcGxLO 0 4 Ex 0.003729023 -0.025435233 0.029164256 2 1: GGA PBEGcGxHEG 0 1 Ex -0.288032643 -0.292135870 0.004103227 2 1: GGA PBEGcGxHEG 0 2 Ex -0.307209455 -0.303106229 0.004103226 2 1: GGA PBEGcGxHEG 0 3 Ex -0.013454985 -0.023055792 0.009600807 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.006094231 -0.008646858 0.014741090 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.006094231 -0.008646859 0.014741090 2 1: GGA PBESOL 0 1 Ex -0.327170282 -0.335370795 0.008200513 2 1: GGA PBESOL 0 2 Ex -0.338904457 -0.330703946 0.008200511 2 1: GGA PBESOL 0 3 Ex -0.008233024 -0.027286424 0.019053400 2 -1: GGA PBESOL 0 4 Ex 0.003729023 -0.025435232 0.029164256 2 +1: GGA PBESOL 0 4 Ex 0.003729023 -0.025435233 0.029164256 2 1: GGA AM05 0 1 Ex -0.229024113 -0.423765091 0.194740978 2 1: GGA AM05 0 1 Ec -0.038802762 -0.038774051 0.000028711 2 1: GGA AM05 0 2 Ex -0.211077272 -0.016336293 0.194740979 2 1: GGA AM05 0 2 Ec -0.032461578 -0.032490288 0.000028711 2 -1: GGA AM05 0 3 Ex 0.012592003 -0.224293616 0.236885619 2 +1: GGA AM05 0 3 Ex 0.012592003 -0.224293616 0.236885618 2 1: GGA AM05 0 3 Ec 0.004449151 0.004515845 0.000066694 2 -1: GGA AM05 0 4 Ex -0.005703357 -0.222307681 0.216604324 2 +1: GGA AM05 0 4 Ex -0.005703357 -0.222307680 0.216604323 2 1: GGA AM05 0 4 Ec -0.002015176 -0.001913099 0.000102076 2 1: GGA PW86 0 1 Ex -0.333177499 -0.424361293 0.091183794 2 1: GGA PW86 0 2 Ex -0.319197878 -0.228014087 0.091183791 2 1: GGA PW86 0 3 Ex 0.009808491 -0.111534190 0.121342681 2 -1: GGA PW86 0 4 Ex -0.004442607 -0.128881168 0.124438560 2 +1: GGA PW86 0 4 Ex -0.004442607 -0.128881168 0.124438561 2 1: GGA B88 0 1 Ex -0.276758606 -0.571979116 0.295220510 2 1: GGA B88 0 2 Ex -0.253197559 0.042022944 0.295220503 2 1: GGA B88 0 3 Ex 0.016531087 -0.339012280 0.355543367 2 @@ -5934,7 +5976,7 @@ 1: GGA C09 0 1 Ex -0.419483994 -0.423787687 0.004303694 2 1: GGA C09 0 2 Ex -0.443100894 -0.438797201 0.004303692 2 1: GGA C09 0 3 Ex -0.016570274 -0.027823784 0.011253509 2 -1: GGA C09 0 4 Ex 0.007505255 -0.010569325 0.018074580 2 +1: GGA C09 0 4 Ex 0.007505255 -0.010569326 0.018074581 2 1: GGA BH 0 1 Ex -0.336335520 -0.424393409 0.088057889 2 1: GGA BH 0 2 Ex -0.325997569 -0.237939683 0.088057887 2 1: GGA BH 0 3 Ex 0.007253394 -0.109443886 0.116697280 2 @@ -5946,77 +5988,77 @@ 1: 3 0.103460594 2.408735550 -2.855092864 5.921197814 1: 4 0.018308948 2.443448274 -3.673625081 -4.221817391 1: GGA PW91 0 1 Ex -1.162252503 -1.093941635 0.068310868 2 -1: GGA PW91 0 2 Ex -1.145306960 -1.213617817 0.068310858 2 +1: GGA PW91 0 2 Ex -1.145306960 -1.213617818 0.068310858 2 1: GGA PW91 0 3 Ex -0.009933326 -0.181128634 0.171195308 2 -1: GGA PW91 0 4 Ex -0.001757855 0.636381403 0.638139258 2 +1: GGA PW91 0 4 Ex -0.001757855 0.636381395 0.638139251 2 1: GGA PBE 0 1 Ex -1.161908668 -1.102436654 0.059472014 2 1: GGA PBE 0 2 Ex -1.183385444 -1.242857448 0.059472003 2 -1: GGA PBE 0 3 Ex 0.012589495 -0.150693713 0.163283208 2 -1: GGA PBE 0 4 Ex 0.002227905 0.638260107 0.636032202 2 -1: GGA RPBE 0 1 Ex -1.138272519 -1.051854016 0.086418503 2 -1: GGA RPBE 0 2 Ex -1.140554416 -1.226972908 0.086418492 2 -1: GGA RPBE 0 3 Ex 0.001337628 -0.204008615 0.205346243 2 +1: GGA PBE 0 3 Ex 0.012589495 -0.150693711 0.163283206 2 +1: GGA PBE 0 4 Ex 0.002227905 0.638260096 0.636032191 2 +1: GGA RPBE 0 1 Ex -1.138272519 -1.051854017 0.086418502 2 +1: GGA RPBE 0 2 Ex -1.140554416 -1.226972909 0.086418493 2 +1: GGA RPBE 0 3 Ex 0.001337628 -0.204008614 0.205346242 2 1: GGA RPBE 0 4 Ex 0.000236714 0.744078919 0.743842205 2 -1: GGA revPBE 0 1 Ex -1.129339836 -1.035104644 0.094235192 2 -1: GGA revPBE 0 2 Ex -1.080752713 -1.174987895 0.094235181 2 +1: GGA revPBE 0 1 Ex -1.129339836 -1.035104645 0.094235192 2 +1: GGA revPBE 0 2 Ex -1.080752713 -1.174987894 0.094235181 2 1: GGA revPBE 0 3 Ex -0.028481338 -0.239203171 0.210721833 2 -1: GGA revPBE 0 4 Ex -0.005040212 0.731502462 0.736542674 2 +1: GGA revPBE 0 4 Ex -0.005040212 0.731502470 0.736542682 2 1: GGA LYP 0 1 Ex -1.133881699 -1.035954579 0.097927120 2 1: GGA LYP 0 1 Ec -0.053860989 -0.069756163 0.015895174 2 1: GGA LYP 0 2 Ex -1.020773956 -1.118701076 0.097927120 2 1: GGA LYP 0 2 Ec -0.143334934 -0.127439760 0.015895174 2 -1: GGA LYP 0 3 Ex -0.066302751 -0.272431891 0.206129141 2 +1: GGA LYP 0 3 Ex -0.066302751 -0.272431890 0.206129139 2 1: GGA LYP 0 3 Ec 0.052448829 0.067212550 0.014763721 2 1: GGA LYP 0 4 Ex -0.011733295 0.681061983 0.692795278 2 1: GGA LYP 0 4 Ec 0.009281630 0.002468394 0.006813235 2 -1: GGA WC 0 1 Ex -1.161948904 -1.090729947 0.071218957 2 +1: GGA WC 0 1 Ex -1.161948904 -1.090729948 0.071218956 2 1: GGA WC 0 2 Ex -1.064305528 -1.135524474 0.071218946 2 1: GGA WC 0 3 Ex -0.057237676 -0.210780158 0.153542481 2 -1: GGA WC 0 4 Ex -0.010129090 0.514240362 0.524369452 2 +1: GGA WC 0 4 Ex -0.010129090 0.514240358 0.524369448 2 1: GGA PBEJsJrLO 0 1 Ex -1.162205499 -1.101165763 0.061039736 2 1: GGA PBEJsJrLO 0 2 Ex -1.112804827 -1.173844553 0.061039726 2 -1: GGA PBEJsJrLO 0 3 Ex -0.028958234 -0.169069797 0.140111563 2 -1: GGA PBEJsJrLO 0 4 Ex -0.005124606 0.492412440 0.497537047 2 +1: GGA PBEJsJrLO 0 3 Ex -0.028958234 -0.169069796 0.140111562 2 +1: GGA PBEJsJrLO 0 4 Ex -0.005124606 0.492412444 0.497537051 2 1: GGA PBEJsJrHEG 0 1 Ex -1.181191409 -1.140388528 0.040802881 2 1: GGA PBEJsJrHEG 0 2 Ex -1.171517363 -1.212320233 0.040802871 2 -1: GGA PBEJsJrHEG 0 3 Ex -0.005670840 -0.117953205 0.112282366 2 -1: GGA PBEJsJrHEG 0 4 Ex -0.001003543 0.436816286 0.437819829 2 -1: GGA PBEGcGxLO 0 1 Ex -1.163948741 -1.103922451 0.060026291 2 -1: GGA PBEGcGxLO 0 2 Ex -1.084928458 -1.144954739 0.060026281 2 -1: GGA PBEGcGxLO 0 3 Ex -0.046320985 -0.173920315 0.127599330 2 -1: GGA PBEGcGxLO 0 4 Ex -0.008197213 0.423520200 0.431717413 2 +1: GGA PBEJsJrHEG 0 3 Ex -0.005670840 -0.117953204 0.112282364 2 +1: GGA PBEJsJrHEG 0 4 Ex -0.001003543 0.436816283 0.437819825 2 +1: GGA PBEGcGxLO 0 1 Ex -1.163948741 -1.103922450 0.060026291 2 +1: GGA PBEGcGxLO 0 2 Ex -1.084928458 -1.144954739 0.060026280 2 +1: GGA PBEGcGxLO 0 3 Ex -0.046320985 -0.173920314 0.127599329 2 +1: GGA PBEGcGxLO 0 4 Ex -0.008197213 0.423520196 0.431717409 2 1: GGA PBEGcGxHEG 0 1 Ex -1.180946755 -1.139158951 0.041787804 2 1: GGA PBEGcGxHEG 0 2 Ex -1.142850084 -1.184637878 0.041787794 2 1: GGA PBEGcGxHEG 0 3 Ex -0.022331929 -0.125870727 0.103538798 2 -1: GGA PBEGcGxHEG 0 4 Ex -0.003951979 0.379712239 0.383664218 2 -1: GGA PBESOL 0 1 Ex -1.163948741 -1.103922451 0.060026291 2 -1: GGA PBESOL 0 2 Ex -1.084928458 -1.144954739 0.060026281 2 -1: GGA PBESOL 0 3 Ex -0.046320985 -0.173920315 0.127599330 2 -1: GGA PBESOL 0 4 Ex -0.008197213 0.423520200 0.431717413 2 -1: GGA AM05 0 1 Ex -1.160770277 -1.099293617 0.061476660 2 +1: GGA PBEGcGxHEG 0 4 Ex -0.003951979 0.379712231 0.383664211 2 +1: GGA PBESOL 0 1 Ex -1.163948741 -1.103922450 0.060026291 2 +1: GGA PBESOL 0 2 Ex -1.084928458 -1.144954739 0.060026280 2 +1: GGA PBESOL 0 3 Ex -0.046320985 -0.173920314 0.127599329 2 +1: GGA PBESOL 0 4 Ex -0.008197213 0.423520196 0.431717409 2 +1: GGA AM05 0 1 Ex -1.160770277 -1.099293616 0.061476660 2 1: GGA AM05 0 1 Ec -0.078195728 -0.078431292 0.000235564 2 1: GGA AM05 0 2 Ex -0.974883379 -1.036360038 0.061476660 2 1: GGA AM05 0 2 Ec -0.079197104 -0.078961540 0.000235564 2 1: GGA AM05 0 3 Ex -0.108965242 -0.199806429 0.090841187 2 -1: GGA AM05 0 3 Ec 0.000586998 0.005221803 0.004634805 2 -1: GGA AM05 0 4 Ex -0.019283081 0.197729927 0.217013008 2 -1: GGA AM05 0 4 Ec 0.000103878 -0.024951171 0.025055049 2 +1: GGA AM05 0 3 Ec 0.000586998 0.005221803 0.004634806 2 +1: GGA AM05 0 4 Ex -0.019283081 0.197729923 0.217013004 2 +1: GGA AM05 0 4 Ec 0.000103878 -0.024951172 0.025055050 2 1: GGA PW86 0 1 Ex -1.130029775 -1.070227816 0.059801960 2 1: GGA PW86 0 2 Ex -1.189888906 -1.249690855 0.059801949 2 -1: GGA PW86 0 3 Ex 0.035088888 -0.159189020 0.194277909 2 +1: GGA PW86 0 3 Ex 0.035088888 -0.159189019 0.194277908 2 1: GGA PW86 0 4 Ex 0.006209520 0.815796912 0.809587391 2 1: GGA B88 0 1 Ex -1.132909328 -1.035024803 0.097884524 2 1: GGA B88 0 2 Ex -1.019929085 -1.117813599 0.097884514 2 1: GGA B88 0 3 Ex -0.066228011 -0.272258386 0.206030375 2 -1: GGA B88 0 4 Ex -0.011720068 0.680722427 0.692442495 2 +1: GGA B88 0 4 Ex -0.011720068 0.680722419 0.692442488 2 1: GGA C09 0 1 Ex -1.130968392 -1.035536505 0.095431887 2 -1: GGA C09 0 2 Ex -0.906916136 -1.002348013 0.095431877 2 -1: GGA C09 0 3 Ex -0.131337435 -0.288201650 0.156864215 2 -1: GGA C09 0 4 Ex -0.023242186 0.403192714 0.426434900 2 +1: GGA C09 0 2 Ex -0.906916136 -1.002348013 0.095431878 2 +1: GGA C09 0 3 Ex -0.131337435 -0.288201648 0.156864213 2 +1: GGA C09 0 4 Ex -0.023242186 0.403192718 0.426434903 2 1: GGA BH 0 1 Ex -1.125636524 -1.017769752 0.107866772 2 -1: GGA BH 0 2 Ex -0.895885291 -1.003752054 0.107866763 2 +1: GGA BH 0 2 Ex -0.895885291 -1.003752054 0.107866762 2 1: GGA BH 0 3 Ex -0.134678124 -0.308308781 0.173630657 2 -1: GGA BH 0 4 Ex -0.023833372 0.437410183 0.461243555 2 +1: GGA BH 0 4 Ex -0.023833372 0.437410187 0.461243559 2 1: 1: iSpin dens gradDens 1: 1 0.018353617 -0.286507880 0.199459644 -0.207748378 @@ -6025,13 +6067,13 @@ 1: 4 0.019993895 -0.093363118 0.118120402 0.201929016 1: GGA PW91 0 1 Ex -0.186905382 -0.204644860 0.017739478 2 1: GGA PW91 0 2 Ex -0.419931831 -0.402192329 0.017739502 2 -1: GGA PW91 0 3 Ex 0.007739577 0.083491316 0.075751739 2 +1: GGA PW91 0 3 Ex 0.007739577 0.083491317 0.075751740 2 1: GGA PW91 0 4 Ex -0.142307024 -0.152711280 0.010404256 2 1: GGA PBE 0 1 Ex -0.467921094 -0.480110298 0.012189204 2 1: GGA PBE 0 2 Ex -0.499139386 -0.486950159 0.012189227 2 1: GGA PBE 0 3 Ex 0.001036862 0.064211898 0.063175036 2 1: GGA PBE 0 4 Ex -0.019064712 -0.025608705 0.006543993 2 -1: GGA RPBE 0 1 Ex -0.466312438 -0.484248117 0.017935679 2 +1: GGA RPBE 0 1 Ex -0.466312438 -0.484248116 0.017935679 2 1: GGA RPBE 0 2 Ex -0.477287500 -0.459351797 0.017935704 2 1: GGA RPBE 0 3 Ex 0.000364518 0.092524558 0.092160040 2 1: GGA RPBE 0 4 Ex -0.006702366 -0.016374867 0.009672502 2 @@ -6043,13 +6085,13 @@ 1: GGA LYP 0 1 Ec -0.218876235 -0.338384044 0.119507810 2 1: GGA LYP 0 2 Ex -0.429007547 -0.465007282 0.035999735 2 1: GGA LYP 0 2 Ec -0.111773828 0.007733982 0.119507809 2 -1: GGA LYP 0 3 Ex 0.000010985 0.040060533 0.040049548 2 +1: GGA LYP 0 3 Ex 0.000010985 0.040060535 0.040049550 2 1: GGA LYP 0 3 Ec -0.003557224 0.260037130 0.263594354 2 1: GGA LYP 0 4 Ex -0.000201977 0.031450796 0.031652772 2 1: GGA LYP 0 4 Ec 0.065406415 -0.018104089 0.083510505 2 1: GGA WC 0 1 Ex -0.454764320 -0.468783831 0.014019511 2 1: GGA WC 0 2 Ex -0.447909684 -0.433890151 0.014019533 2 -1: GGA WC 0 3 Ex -0.000227665 0.072597990 0.072825655 2 +1: GGA WC 0 3 Ex -0.000227665 0.072597988 0.072825653 2 1: GGA WC 0 4 Ex 0.004186061 -0.003331624 0.007517685 2 1: GGA PBEJsJrLO 0 1 Ex -0.459649745 -0.471802433 0.012152689 2 1: GGA PBEJsJrLO 0 2 Ex -0.468853654 -0.456700943 0.012152711 2 @@ -6059,7 +6101,7 @@ 1: GGA PBEJsJrHEG 0 2 Ex -0.482418148 -0.474052482 0.008365665 2 1: GGA PBEJsJrHEG 0 3 Ex 0.002237355 0.045594049 0.043356693 2 1: GGA PBEJsJrHEG 0 4 Ex -0.041138082 -0.045629402 0.004491321 2 -1: GGA PBEGcGxLO 0 1 Ex -0.455940948 -0.467709351 0.011768403 2 +1: GGA PBEGcGxLO 0 1 Ex -0.455940948 -0.467709350 0.011768403 2 1: GGA PBEGcGxLO 0 2 Ex -0.457045529 -0.445277105 0.011768424 2 1: GGA PBEGcGxLO 0 3 Ex 0.000036687 0.061461256 0.061424569 2 1: GGA PBEGcGxLO 0 4 Ex -0.000674557 -0.006969222 0.006294665 2 @@ -6067,7 +6109,7 @@ 1: GGA PBEGcGxHEG 0 2 Ex -0.470070372 -0.461640257 0.008430115 2 1: GGA PBEGcGxHEG 0 3 Ex 0.001936134 0.045706335 0.043770201 2 1: GGA PBEGcGxHEG 0 4 Ex -0.035599555 -0.040121155 0.004521599 2 -1: GGA PBESOL 0 1 Ex -0.455940948 -0.467709351 0.011768403 2 +1: GGA PBESOL 0 1 Ex -0.455940948 -0.467709350 0.011768403 2 1: GGA PBESOL 0 2 Ex -0.457045529 -0.445277105 0.011768424 2 1: GGA PBESOL 0 3 Ex 0.000036687 0.061461256 0.061424569 2 1: GGA PBESOL 0 4 Ex -0.000674557 -0.006969222 0.006294665 2 @@ -6075,25 +6117,25 @@ 1: GGA AM05 0 1 Ec -0.075868526 -0.075781094 0.000087432 2 1: GGA AM05 0 2 Ex -0.393619556 -0.417705449 0.024085892 2 1: GGA AM05 0 2 Ec -0.041663762 -0.041751194 0.000087432 2 -1: GGA AM05 0 3 Ex 0.001006862 0.023376788 0.022369927 2 +1: GGA AM05 0 3 Ex 0.001006862 0.023376792 0.022369930 2 1: GGA AM05 0 3 Ec -0.001136053 -0.001587925 0.000451872 2 1: GGA AM05 0 4 Ex -0.018513086 0.002423749 0.020936836 2 1: GGA AM05 0 4 Ec 0.020888522 0.020935530 0.000047008 2 1: GGA PW86 0 1 Ex -0.504633083 -0.502233353 0.002399730 2 1: GGA PW86 0 2 Ex -0.516349389 -0.518749096 0.002399707 2 -1: GGA PW86 0 3 Ex 0.000389137 0.047946915 0.047557778 2 +1: GGA PW86 0 3 Ex 0.000389137 0.047946917 0.047557780 2 1: GGA PW86 0 4 Ex -0.007155036 -0.002603770 0.004551266 2 1: GGA B88 0 1 Ex -0.428642980 -0.392642999 0.035999981 2 1: GGA B88 0 2 Ex -0.428949725 -0.464949684 0.035999959 2 -1: GGA B88 0 3 Ex 0.000010188 0.040053183 0.040042995 2 -1: GGA B88 0 4 Ex -0.000187326 0.031465297 0.031652623 2 -1: GGA C09 0 1 Ex -0.538522253 -0.556730483 0.018208230 2 +1: GGA B88 0 3 Ex 0.000010188 0.040053185 0.040042997 2 +1: GGA B88 0 4 Ex -0.000187326 0.031465296 0.031652622 2 +1: GGA C09 0 1 Ex -0.538522253 -0.556730483 0.018208229 2 1: GGA C09 0 2 Ex -0.408170801 -0.389962551 0.018208251 2 1: GGA C09 0 3 Ex -0.004329402 0.089235765 0.093565167 2 1: GGA C09 0 4 Ex 0.079604385 0.069785156 0.009819228 2 -1: GGA BH 0 1 Ex -0.473438409 -0.480872546 0.007434136 2 +1: GGA BH 0 1 Ex -0.473438409 -0.480872546 0.007434137 2 1: GGA BH 0 2 Ex -0.375385985 -0.367951827 0.007434159 2 -1: GGA BH 0 3 Ex -0.003256645 0.093207074 0.096463719 2 +1: GGA BH 0 3 Ex -0.003256645 0.093207076 0.096463721 2 1: GGA BH 0 4 Ex 0.059879678 0.059039332 0.000840345 2 1: 1: iSpin dens gradDens @@ -6101,22 +6143,22 @@ 1: 2 1.007556694 2.317018369 -6.849193673 8.649619823 1: 3 0.033219314 1.268695862 8.606085279 -6.367902590 1: 4 -0.006683971 -9.119172074 -0.199294301 4.404912734 -1: GGA PW91 0 1 Ex -1.336133565 -0.073810410 1.262323156 2 +1: GGA PW91 0 1 Ex -1.336133565 -0.073810410 1.262323155 2 1: GGA PW91 0 2 Ex -1.383922020 -2.646245182 1.262323162 2 1: GGA PW91 0 3 Ex 0.122176766 0.274322167 0.152145401 2 1: GGA PW91 0 4 Ex -0.024582867 1.958539769 1.983122636 2 -1: GGA PBE 0 1 Ex -1.335535255 -0.182227803 1.153307451 2 +1: GGA PBE 0 1 Ex -1.335535255 -0.182227803 1.153307452 2 1: GGA PBE 0 2 Ex -1.382457865 -2.535765323 1.153307458 2 1: GGA PBE 0 3 Ex 0.119963134 0.257863816 0.137900682 2 1: GGA PBE 0 4 Ex -0.024137467 1.782227144 1.806364611 2 -1: GGA RPBE 0 1 Ex -1.391399450 -0.163195922 1.228203528 2 +1: GGA RPBE 0 1 Ex -1.391399450 -0.163195922 1.228203529 2 1: GGA RPBE 0 2 Ex -1.464709100 -2.692912635 1.228203535 2 1: GGA RPBE 0 3 Ex 0.187424680 0.331105765 0.143681085 2 1: GGA RPBE 0 4 Ex -0.037711228 1.870179936 1.907891164 2 1: GGA revPBE 0 1 Ex -1.294580782 0.161103916 1.455684698 2 1: GGA revPBE 0 2 Ex -1.322834252 -2.778518956 1.455684704 2 -1: GGA revPBE 0 3 Ex 0.072233296 0.226241905 0.154008609 2 -1: GGA revPBE 0 4 Ex -0.014533872 2.165793747 2.180327619 2 +1: GGA revPBE 0 3 Ex 0.072233296 0.226241902 0.154008605 2 +1: GGA revPBE 0 4 Ex -0.014533872 2.165793762 2.180327634 2 1: GGA LYP 0 1 Ex -1.182630974 0.573172503 1.755803477 2 1: GGA LYP 0 1 Ec -0.085529024 -0.208969691 0.123440667 2 1: GGA LYP 0 2 Ex -1.158767239 -2.914570716 1.755803477 2 @@ -6127,23 +6169,23 @@ 1: GGA LYP 0 4 Ec -0.037517504 -0.192894546 0.155377042 2 1: GGA WC 0 1 Ex -1.268740426 -0.062749269 1.205991157 2 1: GGA WC 0 2 Ex -1.283429538 -2.489420702 1.205991163 2 -1: GGA WC 0 3 Ex 0.037554430 0.172163010 0.134608579 2 -1: GGA WC 0 4 Ex -0.007556228 1.833654523 1.841210751 2 +1: GGA WC 0 3 Ex 0.037554430 0.172163013 0.134608583 2 +1: GGA WC 0 4 Ex -0.007556228 1.833654538 1.841210766 2 1: GGA PBEJsJrLO 0 1 Ex -1.286132618 -0.318513356 0.967619262 2 1: GGA PBEJsJrLO 0 2 Ex -1.306730125 -2.274349393 0.967619268 2 1: GGA PBEJsJrLO 0 3 Ex 0.052659932 0.156969883 0.104309950 2 -1: GGA PBEJsJrLO 0 4 Ex -0.010595567 1.448336691 1.458932257 2 +1: GGA PBEJsJrLO 0 4 Ex -0.010595567 1.448336720 1.458932287 2 1: GGA PBEJsJrHEG 0 1 Ex -1.308475293 -0.515003107 0.793472186 2 1: GGA PBEJsJrHEG 0 2 Ex -1.339235911 -2.132708103 0.793472192 2 -1: GGA PBEJsJrHEG 0 3 Ex 0.078643111 0.173621450 0.094978338 2 -1: GGA PBEJsJrHEG 0 4 Ex -0.015823574 1.227462009 1.243285583 2 +1: GGA PBEJsJrHEG 0 3 Ex 0.078643111 0.173621453 0.094978342 2 +1: GGA PBEJsJrHEG 0 4 Ex -0.015823574 1.227461994 1.243285568 2 1: GGA PBEGcGxLO 0 1 Ex -1.261948857 -0.376780058 0.885168799 2 1: GGA PBEGcGxLO 0 2 Ex -1.269883482 -2.155052287 0.885168805 2 1: GGA PBEGcGxLO 0 3 Ex 0.020285795 0.110311329 0.090025534 2 1: GGA PBEGcGxLO 0 4 Ex -0.004081652 1.303716406 1.307798058 2 1: GGA PBEGcGxHEG 0 1 Ex -1.289508834 -0.570839999 0.718668835 2 1: GGA PBEGcGxHEG 0 2 Ex -1.310093242 -2.028762083 0.718668841 2 -1: GGA PBEGcGxHEG 0 3 Ex 0.052626443 0.133996097 0.081369654 2 +1: GGA PBEGcGxHEG 0 3 Ex 0.052626443 0.133996099 0.081369656 2 1: GGA PBEGcGxHEG 0 4 Ex -0.010588829 1.092353731 1.102942560 2 1: GGA PBESOL 0 1 Ex -1.261948857 -0.376780058 0.885168799 2 1: GGA PBESOL 0 2 Ex -1.269883482 -2.155052287 0.885168805 2 @@ -6153,25 +6195,25 @@ 1: GGA AM05 0 1 Ec -0.081444000 -0.181512763 0.100068763 2 1: GGA AM05 0 2 Ex -1.105306579 -1.720134214 0.614827635 2 1: GGA AM05 0 2 Ec -0.079028782 0.021039981 0.100068763 2 -1: GGA AM05 0 3 Ex -0.124452488 -0.091685863 0.032766625 2 -1: GGA AM05 0 3 Ec -0.006174787 -0.021587749 0.015412963 2 -1: GGA AM05 0 4 Ex 0.025040758 0.785495251 0.760454493 2 -1: GGA AM05 0 4 Ec 0.001242413 -0.172625505 0.173867918 2 -1: GGA PW86 0 1 Ex -1.299780871 -0.007487802 1.292293069 2 +1: GGA AM05 0 3 Ex -0.124452488 -0.091685859 0.032766628 2 +1: GGA AM05 0 3 Ec -0.006174787 -0.021587749 0.015412962 2 +1: GGA AM05 0 4 Ex 0.025040758 0.785495266 0.760454508 2 +1: GGA AM05 0 4 Ec 0.001242413 -0.172625504 0.173867917 2 +1: GGA PW86 0 1 Ex -1.299780871 -0.007487801 1.292293069 2 1: GGA PW86 0 2 Ex -1.334245662 -2.626538737 1.292293076 2 1: GGA PW86 0 3 Ex 0.088113262 0.236205850 0.148092588 2 -1: GGA PW86 0 4 Ex -0.017729038 1.974381536 1.992110574 2 -1: GGA B88 0 1 Ex -1.181545644 0.573323012 1.754868657 2 -1: GGA B88 0 2 Ex -1.157663744 -2.912532407 1.754868664 2 -1: GGA B88 0 3 Ex -0.061056868 0.115071964 0.176128831 2 +1: GGA PW86 0 4 Ex -0.017729038 1.974381551 1.992110589 2 +1: GGA B88 0 1 Ex -1.181545644 0.573323013 1.754868657 2 +1: GGA B88 0 2 Ex -1.157663744 -2.912532407 1.754868663 2 +1: GGA B88 0 3 Ex -0.061056868 0.115071960 0.176128828 2 1: GGA B88 0 4 Ex 0.012285092 2.593353108 2.581068015 2 1: GGA C09 0 1 Ex -1.114260940 0.123244713 1.237505653 2 1: GGA C09 0 2 Ex -1.052114543 -2.289620203 1.237505660 2 -1: GGA C09 0 3 Ex -0.158884521 -0.063237842 0.095646679 2 +1: GGA C09 0 3 Ex -0.158884521 -0.063237838 0.095646683 2 1: GGA C09 0 4 Ex 0.031968738 1.710170656 1.678201919 2 1: GGA BH 0 1 Ex -1.268691410 -0.314495364 0.954196046 2 1: GGA BH 0 2 Ex -1.278391352 -2.232587405 0.954196053 2 -1: GGA BH 0 3 Ex 0.024799035 0.108045138 0.083246103 2 +1: GGA BH 0 3 Ex 0.024799035 0.108045142 0.083246107 2 1: GGA BH 0 4 Ex -0.004989749 1.336208090 1.341197839 2 1: 1: iSpin dens gradDens @@ -6180,29 +6222,29 @@ 1: 3 0.045389747 0.421376891 -0.441586499 -0.469488064 1: 4 0.030366807 0.343469373 -0.281174472 0.308548320 1: GGA PW91 0 1 Ex -0.492974637 -0.445757922 0.047216715 2 -1: GGA PW91 0 2 Ex -0.108019958 -0.155236664 0.047216706 2 +1: GGA PW91 0 2 Ex -0.108019958 -0.155236663 0.047216705 2 1: GGA PW91 0 3 Ex -0.189712199 -0.180054907 0.009657292 2 1: GGA PW91 0 4 Ex -0.126921916 -0.212961054 0.086039138 2 1: GGA PBE 0 1 Ex -0.556638756 -0.507620040 0.049018716 2 -1: GGA PBE 0 2 Ex -0.432479069 -0.481497775 0.049018705 2 +1: GGA PBE 0 2 Ex -0.432479069 -0.481497775 0.049018706 2 1: GGA PBE 0 3 Ex -0.061188001 -0.051175647 0.010012353 2 1: GGA PBE 0 4 Ex -0.040936209 -0.130238799 0.089302590 2 1: GGA RPBE 0 1 Ex -0.527138315 -0.464862696 0.062275620 2 -1: GGA RPBE 0 2 Ex -0.426166954 -0.488442563 0.062275609 2 +1: GGA RPBE 0 2 Ex -0.426166954 -0.488442563 0.062275608 2 1: GGA RPBE 0 3 Ex -0.049760400 -0.037039599 0.012720801 2 1: GGA RPBE 0 4 Ex -0.033290876 -0.146745947 0.113455071 2 1: GGA revPBE 0 1 Ex -0.551736460 -0.492866131 0.058870329 2 1: GGA revPBE 0 2 Ex -0.507670438 -0.566540756 0.058870318 2 1: GGA revPBE 0 3 Ex -0.021716483 -0.009692494 0.012023990 2 -1: GGA revPBE 0 4 Ex -0.014528837 -0.121778244 0.107249406 2 +1: GGA revPBE 0 4 Ex -0.014528837 -0.121778244 0.107249407 2 1: GGA LYP 0 1 Ex -0.661362508 -0.580850933 0.080511575 2 1: GGA LYP 0 1 Ec -1.003528901 -1.011981459 0.008452559 2 1: GGA LYP 0 2 Ex -0.914775824 -0.995287399 0.080511575 2 1: GGA LYP 0 2 Ec -1.984218608 -1.975766049 0.008452558 2 1: GGA LYP 0 3 Ex 0.124886383 0.088619101 0.036267282 2 1: GGA LYP 0 3 Ec 0.483300532 0.614895810 0.131595278 2 -1: GGA LYP 0 4 Ex 0.083551923 0.015665238 0.067886685 2 -1: GGA LYP 0 4 Ec 0.323339404 0.139460179 0.183879225 2 +1: GGA LYP 0 4 Ex 0.083551923 0.015665238 0.067886684 2 +1: GGA LYP 0 4 Ec 0.323339404 0.139460178 0.183879225 2 1: GGA WC 0 1 Ex -0.580606333 -0.545750415 0.034855918 2 1: GGA WC 0 2 Ex -0.437610351 -0.472466258 0.034855907 2 1: GGA WC 0 3 Ex -0.070470847 -0.063351863 0.007118984 2 @@ -6216,7 +6258,7 @@ 1: GGA PBEJsJrHEG 0 3 Ex -0.085431100 -0.078542647 0.006888453 2 1: GGA PBEJsJrHEG 0 4 Ex -0.057155412 -0.118595166 0.061439754 2 1: GGA PBEGcGxLO 0 1 Ex -0.564337876 -0.529682118 0.034655758 2 -1: GGA PBEGcGxLO 0 2 Ex -0.434094472 -0.468750220 0.034655748 2 +1: GGA PBEGcGxLO 0 2 Ex -0.434094472 -0.468750221 0.034655749 2 1: GGA PBEGcGxLO 0 3 Ex -0.064186160 -0.057108070 0.007078090 2 1: GGA PBEGcGxLO 0 4 Ex -0.042942048 -0.106077296 0.063135248 2 1: GGA PBEGcGxHEG 0 1 Ex -0.564636824 -0.534429930 0.030206894 2 @@ -6224,7 +6266,7 @@ 1: GGA PBEGcGxHEG 0 3 Ex -0.085770257 -0.079600440 0.006169818 2 1: GGA PBEGcGxHEG 0 4 Ex -0.057382316 -0.112413243 0.055030927 2 1: GGA PBESOL 0 1 Ex -0.564337876 -0.529682118 0.034655758 2 -1: GGA PBESOL 0 2 Ex -0.434094472 -0.468750220 0.034655748 2 +1: GGA PBESOL 0 2 Ex -0.434094472 -0.468750221 0.034655749 2 1: GGA PBESOL 0 3 Ex -0.064186160 -0.057108070 0.007078090 2 1: GGA PBESOL 0 4 Ex -0.042942048 -0.106077296 0.063135248 2 1: GGA AM05 0 1 Ex -0.645025701 -0.606079787 0.038945913 2 @@ -6238,9 +6280,9 @@ 1: GGA PW86 0 1 Ex -0.660718662 -0.607187655 0.053531007 2 1: GGA PW86 0 2 Ex -0.848793685 -0.902324680 0.053530995 2 1: GGA PW86 0 3 Ex 0.092686563 0.097793198 0.005106634 2 -1: GGA PW86 0 4 Ex 0.062009487 -0.026803344 0.088812832 2 +1: GGA PW86 0 4 Ex 0.062009487 -0.026803345 0.088812832 2 1: GGA B88 0 1 Ex -0.661227215 -0.580723191 0.080504024 2 -1: GGA B88 0 2 Ex -0.914691131 -0.995195134 0.080504002 2 +1: GGA B88 0 2 Ex -0.914691131 -0.995195134 0.080504003 2 1: GGA B88 0 3 Ex 0.124911320 0.088643404 0.036267915 2 1: GGA B88 0 4 Ex 0.083568606 0.015694341 0.067874265 2 1: GGA C09 0 1 Ex -0.576157921 -0.543055785 0.033102136 2 @@ -6260,7 +6302,7 @@ 1: GGA PW91 0 1 Ex -0.112481908 -0.076254516 0.036227392 2 1: GGA PW91 0 2 Ex -0.465839528 -0.502066890 0.036227362 2 1: GGA PW91 0 3 Ex 0.099299853 0.183675863 0.084376010 2 -1: GGA PW91 0 4 Ex -0.179133860 -0.096630560 0.082503299 2 +1: GGA PW91 0 4 Ex -0.179133860 -0.096630560 0.082503300 2 1: GGA PBE 0 1 Ex -0.256554323 -0.262154184 0.005599861 2 1: GGA PBE 0 2 Ex -0.344469750 -0.338869863 0.005599887 2 1: GGA PBE 0 3 Ex 0.024705818 0.011638519 0.013067299 2 @@ -6268,14 +6310,14 @@ 1: GGA RPBE 0 1 Ex -0.266200092 -0.266272359 0.000072267 2 1: GGA RPBE 0 2 Ex -0.387807845 -0.387735551 0.000072294 2 1: GGA RPBE 0 3 Ex 0.034173968 0.034005137 0.000168831 2 -1: GGA RPBE 0 4 Ex -0.061648780 -0.061813662 0.000164881 2 +1: GGA RPBE 0 4 Ex -0.061648780 -0.061813661 0.000164881 2 1: GGA revPBE 0 1 Ex -0.309900242 -0.321958308 0.012058065 2 1: GGA revPBE 0 2 Ex -0.387043750 -0.374985655 0.012058096 2 -1: GGA revPBE 0 3 Ex 0.021678715 -0.006456878 0.028135593 2 +1: GGA revPBE 0 3 Ex 0.021678715 -0.006456878 0.028135592 2 1: GGA revPBE 0 4 Ex -0.039107730 -0.066597050 0.027489320 2 1: GGA LYP 0 1 Ex -0.271064933 -0.302858469 0.031793536 2 1: GGA LYP 0 1 Ec -1.457419164 -1.718575712 0.261156548 2 -1: GGA LYP 0 2 Ex -0.246706167 -0.214912631 0.031793536 2 +1: GGA LYP 0 2 Ex -0.246706167 -0.214912630 0.031793536 2 1: GGA LYP 0 2 Ec -0.637715563 -0.376559014 0.261156549 2 1: GGA LYP 0 3 Ex -0.006845252 -0.064975077 0.058129825 2 1: GGA LYP 0 3 Ec -0.230351470 -0.880489668 0.650138198 2 @@ -6291,7 +6333,7 @@ 1: GGA PBEJsJrLO 0 4 Ex -0.038576632 -0.055521398 0.016944766 2 1: GGA PBEJsJrHEG 0 1 Ex -0.222429297 -0.226261362 0.003832065 2 1: GGA PBEJsJrHEG 0 2 Ex -0.304049821 -0.300217734 0.003832087 2 -1: GGA PBEJsJrHEG 0 3 Ex 0.022936837 0.013994677 0.008942160 2 +1: GGA PBEJsJrHEG 0 3 Ex 0.022936837 0.013994677 0.008942159 2 1: GGA PBEJsJrHEG 0 4 Ex -0.041377343 -0.050113838 0.008736495 2 1: GGA PBEGcGxLO 0 1 Ex -0.250873144 -0.259434911 0.008561767 2 1: GGA PBEGcGxLO 0 2 Ex -0.319430077 -0.310868285 0.008561791 2 @@ -6336,32 +6378,32 @@ 1: 3 0.074634053 -5.864042721 1.740641347 -0.820900133 1: 4 -0.012181830 -6.579343287 1.998594083 -4.659238522 1: GGA PW91 0 1 Ex -1.003344105 -1.576336378 0.572992272 2 -1: GGA PW91 0 2 Ex -1.044163989 -0.471171702 0.572992288 2 -1: GGA PW91 0 3 Ex -0.044312483 -0.457759948 0.413447465 2 +1: GGA PW91 0 2 Ex -1.044163989 -0.471171702 0.572992287 2 +1: GGA PW91 0 3 Ex -0.044312483 -0.457759948 0.413447464 2 1: GGA PW91 0 4 Ex 0.007232719 -0.908901986 0.916134704 2 1: GGA PBE 0 1 Ex -1.003455913 -1.571631833 0.568175920 2 -1: GGA PBE 0 2 Ex -1.037609483 -0.469433548 0.568175935 2 +1: GGA PBE 0 2 Ex -1.037609483 -0.469433547 0.568175936 2 1: GGA PBE 0 3 Ex -0.037075791 -0.444243294 0.407167503 2 -1: GGA PBE 0 4 Ex 0.006051540 -0.885199141 0.891250681 2 +1: GGA PBE 0 4 Ex 0.006051540 -0.885199137 0.891250677 2 1: GGA RPBE 0 1 Ex -0.930206132 -1.709265823 0.779059691 2 1: GGA RPBE 0 2 Ex -0.995781590 -0.216721884 0.779059707 2 -1: GGA RPBE 0 3 Ex -0.071186175 -0.649127254 0.577941079 2 -1: GGA RPBE 0 4 Ex 0.011619064 -1.330814030 1.342433094 2 +1: GGA RPBE 0 3 Ex -0.071186175 -0.649127251 0.577941076 2 +1: GGA RPBE 0 4 Ex 0.011619064 -1.330814037 1.342433102 2 1: GGA revPBE 0 1 Ex -0.942345573 -1.680125456 0.737779883 2 1: GGA revPBE 0 2 Ex -1.004039685 -0.266259787 0.737779898 2 1: GGA revPBE 0 3 Ex -0.066972735 -0.612449453 0.545476718 2 -1: GGA revPBE 0 4 Ex 0.010931343 -1.249090441 1.260021784 2 +1: GGA revPBE 0 4 Ex 0.010931343 -1.249090448 1.260021791 2 1: GGA LYP 0 1 Ex -0.978477624 -1.614693005 0.636215381 2 1: GGA LYP 0 1 Ec -0.094320862 -0.037809313 0.056511548 2 1: GGA LYP 0 2 Ex -1.032590547 -0.396375166 0.636215381 2 1: GGA LYP 0 2 Ec -0.064731926 -0.121243475 0.056511548 2 -1: GGA LYP 0 3 Ex -0.058742890 -0.525038387 0.466295496 2 +1: GGA LYP 0 3 Ex -0.058742890 -0.525038385 0.466295494 2 1: GGA LYP 0 3 Ec 0.032120601 0.082019497 0.049898896 2 -1: GGA LYP 0 4 Ex 0.009588061 -1.051920399 1.061508460 2 +1: GGA LYP 0 4 Ex 0.009588061 -1.051920407 1.061508468 2 1: GGA LYP 0 4 Ec -0.005242750 0.141001918 0.146244669 2 1: GGA WC 0 1 Ex -1.012194073 -1.479079428 0.466885355 2 1: GGA WC 0 2 Ex -1.061017324 -0.594131954 0.466885370 2 -1: GGA WC 0 3 Ex -0.053000628 -0.393333177 0.340332549 2 +1: GGA WC 0 3 Ex -0.053000628 -0.393333178 0.340332550 2 1: GGA WC 0 4 Ex 0.008650805 -0.758955047 0.767605851 2 1: GGA PBEJsJrLO 0 1 Ex -0.993968463 -1.485434010 0.491465546 2 1: GGA PBEJsJrLO 0 2 Ex -1.044604280 -0.553138718 0.491465561 2 @@ -6369,43 +6411,43 @@ 1: GGA PBEJsJrLO 0 4 Ex 0.008971966 -0.821840737 0.830812703 2 1: GGA PBEJsJrHEG 0 1 Ex -1.030131670 -1.420725921 0.390594250 2 1: GGA PBEJsJrHEG 0 2 Ex -1.064587172 -0.673992907 0.390594265 2 -1: GGA PBEJsJrHEG 0 3 Ex -0.037403556 -0.317210595 0.279807039 2 +1: GGA PBEJsJrHEG 0 3 Ex -0.037403556 -0.317210594 0.279807038 2 1: GGA PBEJsJrHEG 0 4 Ex 0.006105038 -0.605966132 0.612071170 2 1: GGA PBEGcGxLO 0 1 Ex -0.995278384 -1.439183594 0.443905211 2 1: GGA PBEGcGxLO 0 2 Ex -1.050729262 -0.606824037 0.443905225 2 -1: GGA PBEGcGxLO 0 3 Ex -0.060195323 -0.390813816 0.330618493 2 -1: GGA PBEGcGxLO 0 4 Ex 0.009825129 -0.763113361 0.772938489 2 +1: GGA PBEGcGxLO 0 3 Ex -0.060195323 -0.390813815 0.330618492 2 +1: GGA PBEGcGxLO 0 4 Ex 0.009825129 -0.763113357 0.772938486 2 1: GGA PBEGcGxHEG 0 1 Ex -1.024987858 -1.388368652 0.363380794 2 1: GGA PBEGcGxHEG 0 2 Ex -1.066602306 -0.703221497 0.363380809 2 -1: GGA PBEGcGxHEG 0 3 Ex -0.045175030 -0.309764803 0.264589773 2 +1: GGA PBEGcGxHEG 0 3 Ex -0.045175030 -0.309764802 0.264589771 2 1: GGA PBEGcGxHEG 0 4 Ex 0.007373504 -0.588259887 0.595633391 2 1: GGA PBESOL 0 1 Ex -0.995278384 -1.439183594 0.443905211 2 1: GGA PBESOL 0 2 Ex -1.050729262 -0.606824037 0.443905225 2 -1: GGA PBESOL 0 3 Ex -0.060195323 -0.390813816 0.330618493 2 -1: GGA PBESOL 0 4 Ex 0.009825129 -0.763113361 0.772938489 2 +1: GGA PBESOL 0 3 Ex -0.060195323 -0.390813815 0.330618492 2 +1: GGA PBESOL 0 4 Ex 0.009825129 -0.763113357 0.772938486 2 1: GGA AM05 0 1 Ex -0.982214163 -1.300061594 0.317847432 2 1: GGA AM05 0 1 Ec -0.078603374 -0.070158254 0.008445120 2 1: GGA AM05 0 2 Ex -1.059225005 -0.741377573 0.317847432 2 1: GGA AM05 0 2 Ec -0.077843082 -0.086288202 0.008445120 2 1: GGA AM05 0 3 Ex -0.083599984 -0.337403450 0.253803466 2 1: GGA AM05 0 3 Ec 0.000825344 0.004451759 0.003626415 2 -1: GGA AM05 0 4 Ex 0.013645256 -0.644394182 0.658039438 2 +1: GGA AM05 0 4 Ex 0.013645256 -0.644394174 0.658039430 2 1: GGA AM05 0 4 Ec -0.000134713 -0.001748072 0.001613359 2 1: GGA PW86 0 1 Ex -1.036754124 -1.584001919 0.547247795 2 1: GGA PW86 0 2 Ex -1.030764767 -0.483516957 0.547247810 2 -1: GGA PW86 0 3 Ex 0.006501813 -0.358663189 0.365165003 2 +1: GGA PW86 0 3 Ex 0.006501813 -0.358663191 0.365165005 2 1: GGA PW86 0 4 Ex -0.001061231 -0.694033325 0.692972094 2 -1: GGA B88 0 1 Ex -0.977788614 -1.613753236 0.635964622 2 +1: GGA B88 0 1 Ex -0.977788614 -1.613753237 0.635964623 2 1: GGA B88 0 2 Ex -1.031841701 -0.395877063 0.635964638 2 -1: GGA B88 0 3 Ex -0.058677935 -0.524794146 0.466116212 2 +1: GGA B88 0 3 Ex -0.058677935 -0.524794145 0.466116211 2 1: GGA B88 0 4 Ex 0.009577459 -1.051540192 1.061117651 2 1: GGA C09 0 1 Ex -0.957702666 -1.444057814 0.486355148 2 1: GGA C09 0 2 Ex -1.038875274 -0.552520111 0.486355162 2 1: GGA C09 0 3 Ex -0.088117835 -0.463879437 0.375761602 2 -1: GGA C09 0 4 Ex 0.014382663 -0.915343698 0.929726361 2 +1: GGA C09 0 4 Ex 0.014382663 -0.915343694 0.929726358 2 1: GGA BH 0 1 Ex -0.917303828 -1.503030818 0.585726990 2 1: GGA BH 0 2 Ex -1.019775400 -0.434048395 0.585727005 2 -1: GGA BH 0 3 Ex -0.111239165 -0.570073255 0.458834091 2 +1: GGA BH 0 3 Ex -0.111239165 -0.570073254 0.458834090 2 1: GGA BH 0 4 Ex 0.018156545 -1.140111074 1.158267619 2 1: 1: iSpin dens gradDens @@ -6432,35 +6474,35 @@ 1: GGA LYP 0 1 Ex -1.362045302 -1.372987515 0.010942213 2 1: GGA LYP 0 1 Ec -1.089194682 -1.231109693 0.141915012 2 1: GGA LYP 0 2 Ex -3.171710496 -3.160768285 0.010942211 2 -1: GGA LYP 0 2 Ec -1.966929740 -1.825014729 0.141915011 2 +1: GGA LYP 0 2 Ec -1.966929740 -1.825014728 0.141915012 2 1: GGA LYP 0 3 Ex 1.206790247 1.207170773 0.000380526 2 1: GGA LYP 0 3 Ec 0.585324905 0.678786285 0.093461380 2 -1: GGA LYP 0 4 Ex -0.106373198 -0.195132934 0.088759735 2 -1: GGA LYP 0 4 Ec -0.051593790 -0.198445128 0.146851339 2 +1: GGA LYP 0 4 Ex -0.106373198 -0.195132934 0.088759736 2 +1: GGA LYP 0 4 Ec -0.051593790 -0.198445127 0.146851337 2 1: GGA WC 0 1 Ex -0.654899042 -0.693896865 0.038997823 2 1: GGA WC 0 2 Ex -0.341375175 -0.302377360 0.038997814 2 1: GGA WC 0 3 Ex -0.209075992 -0.187572425 0.021503567 2 -1: GGA WC 0 4 Ex 0.018429120 -0.069339301 0.087768421 2 +1: GGA WC 0 4 Ex 0.018429120 -0.069339302 0.087768422 2 1: GGA PBEJsJrLO 0 1 Ex -0.656500499 -0.688697163 0.032196664 2 1: GGA PBEJsJrLO 0 2 Ex -0.341777598 -0.309580944 0.032196655 2 -1: GGA PBEJsJrLO 0 3 Ex -0.209875577 -0.192122197 0.017753380 2 -1: GGA PBEJsJrLO 0 4 Ex 0.018499600 -0.053962134 0.072461733 2 +1: GGA PBEJsJrLO 0 3 Ex -0.209875577 -0.192122198 0.017753380 2 +1: GGA PBEJsJrLO 0 4 Ex 0.018499600 -0.053962133 0.072461733 2 1: GGA PBEJsJrHEG 0 1 Ex -0.650809063 -0.681909019 0.031099957 2 -1: GGA PBEJsJrHEG 0 2 Ex -0.315646042 -0.284546094 0.031099948 2 +1: GGA PBEJsJrHEG 0 2 Ex -0.315646042 -0.284546095 0.031099947 2 1: GGA PBEJsJrHEG 0 3 Ex -0.223506241 -0.206357590 0.017148651 2 1: GGA PBEJsJrHEG 0 4 Ex 0.019701082 -0.050292403 0.069993485 2 1: GGA PBEGcGxLO 0 1 Ex -0.659463984 -0.686104178 0.026640194 2 1: GGA PBEGcGxLO 0 2 Ex -0.342522110 -0.315881925 0.026640185 2 1: GGA PBEGcGxLO 0 3 Ex -0.211355318 -0.196665799 0.014689519 2 -1: GGA PBEGcGxLO 0 4 Ex 0.018630032 -0.041326310 0.059956342 2 +1: GGA PBEGcGxLO 0 4 Ex 0.018630032 -0.041326310 0.059956343 2 1: GGA PBEGcGxHEG 0 1 Ex -0.653478673 -0.679369897 0.025891224 2 -1: GGA PBEGcGxHEG 0 2 Ex -0.316316750 -0.290425534 0.025891215 2 +1: GGA PBEGcGxHEG 0 2 Ex -0.316316750 -0.290425535 0.025891215 2 1: GGA PBEGcGxHEG 0 3 Ex -0.224839225 -0.210562691 0.014276535 2 1: GGA PBEGcGxHEG 0 4 Ex 0.019818579 -0.038452130 0.058270709 2 1: GGA PBESOL 0 1 Ex -0.659463984 -0.686104178 0.026640194 2 1: GGA PBESOL 0 2 Ex -0.342522110 -0.315881925 0.026640185 2 1: GGA PBESOL 0 3 Ex -0.211355318 -0.196665799 0.014689519 2 -1: GGA PBESOL 0 4 Ex 0.018630032 -0.041326310 0.059956342 2 +1: GGA PBESOL 0 4 Ex 0.018630032 -0.041326310 0.059956343 2 1: GGA AM05 0 1 Ex -1.217276162 -1.202629371 0.014646791 2 1: GGA AM05 0 1 Ec -0.070640532 -0.067950138 0.002690394 2 1: GGA AM05 0 2 Ex -2.521685916 -2.536332709 0.014646792 2 @@ -6476,7 +6518,7 @@ 1: GGA B88 0 1 Ex -1.361816301 -1.372749389 0.010933088 2 1: GGA B88 0 2 Ex -3.171550080 -3.160616977 0.010933104 2 1: GGA B88 0 3 Ex 1.206835984 1.207211511 0.000375527 2 -1: GGA B88 0 4 Ex -0.106377230 -0.195115923 0.088738693 2 +1: GGA B88 0 4 Ex -0.106377230 -0.195115924 0.088738694 2 1: GGA C09 0 1 Ex -0.674026232 -0.694812315 0.020786082 2 1: GGA C09 0 2 Ex -0.389409208 -0.368623134 0.020786074 2 1: GGA C09 0 3 Ex -0.189799224 -0.178337685 0.011461539 2 @@ -6494,11 +6536,11 @@ 1: GGA PW91 0 1 Ex -0.715129563 -0.834899054 0.119769491 2 1: GGA PW91 0 2 Ex -1.032860125 -0.913090630 0.119769495 2 1: GGA PW91 0 3 Ex -0.091826164 -0.294765954 0.202939790 2 -1: GGA PW91 0 4 Ex -0.025932562 -0.041049958 0.015117396 2 -1: GGA PBE 0 1 Ex -0.689060364 -0.707883894 0.018823529 2 +1: GGA PW91 0 4 Ex -0.025932562 -0.041049957 0.015117395 2 +1: GGA PBE 0 1 Ex -0.689060364 -0.707883893 0.018823529 2 1: GGA PBE 0 2 Ex -0.808458468 -0.789634942 0.018823526 2 1: GGA PBE 0 3 Ex -0.034506815 -0.099202667 0.064695851 2 -1: GGA PBE 0 4 Ex -0.009745045 0.104025657 0.113770702 2 +1: GGA PBE 0 4 Ex -0.009745045 0.104025656 0.113770701 2 1: GGA RPBE 0 1 Ex -0.673177306 -0.701068106 0.027890800 2 1: GGA RPBE 0 2 Ex -0.851899647 -0.824008851 0.027890797 2 1: GGA RPBE 0 3 Ex -0.051651899 -0.135770584 0.084118685 2 @@ -6506,27 +6548,27 @@ 1: GGA revPBE 0 1 Ex -0.685635220 -0.701244432 0.015609212 2 1: GGA revPBE 0 2 Ex -0.945417517 -0.929808311 0.015609206 2 1: GGA revPBE 0 3 Ex -0.075078745 -0.140291954 0.065213209 2 -1: GGA revPBE 0 4 Ex -0.021202935 0.114090924 0.135293859 2 +1: GGA revPBE 0 4 Ex -0.021202935 0.114090923 0.135293858 2 1: GGA LYP 0 1 Ex -0.677018867 -0.545730797 0.131288070 2 1: GGA LYP 0 1 Ec -0.168947349 -0.321371106 0.152423757 2 -1: GGA LYP 0 2 Ex -0.575980592 -0.707268662 0.131288070 2 +1: GGA LYP 0 2 Ex -0.575980592 -0.707268661 0.131288069 2 1: GGA LYP 0 2 Ec -0.638723411 -0.486299654 0.152423757 2 1: GGA LYP 0 3 Ex 0.029200707 0.172702161 0.143501454 2 1: GGA LYP 0 3 Ec -0.135768286 -0.365973926 0.230205640 2 -1: GGA LYP 0 4 Ex 0.008246551 0.304396545 0.296149994 2 +1: GGA LYP 0 4 Ex 0.008246551 0.304396546 0.296149994 2 1: GGA LYP 0 4 Ec -0.038342225 -0.156955347 0.118613122 2 1: GGA WC 0 1 Ex -0.715896561 -0.727754937 0.011858376 2 1: GGA WC 0 2 Ex -0.804630150 -0.792771778 0.011858372 2 -1: GGA WC 0 3 Ex -0.025644574 -0.069852017 0.044207442 2 -1: GGA WC 0 4 Ex -0.007242266 0.076648979 0.083891245 2 +1: GGA WC 0 3 Ex -0.025644574 -0.069852017 0.044207443 2 +1: GGA WC 0 4 Ex -0.007242266 0.076648980 0.083891246 2 1: GGA PBEJsJrLO 0 1 Ex -0.698444287 -0.709808847 0.011364560 2 1: GGA PBEJsJrLO 0 2 Ex -0.791081069 -0.779716513 0.011364556 2 1: GGA PBEJsJrLO 0 3 Ex -0.026772622 -0.072109834 0.045337212 2 -1: GGA PBEJsJrLO 0 4 Ex -0.007560837 0.083356038 0.090916875 2 +1: GGA PBEJsJrLO 0 4 Ex -0.007560837 0.083356039 0.090916876 2 1: GGA PBEJsJrHEG 0 1 Ex -0.700767273 -0.713748140 0.012980867 2 -1: GGA PBEJsJrHEG 0 2 Ex -0.711699385 -0.698718519 0.012980866 2 +1: GGA PBEJsJrHEG 0 2 Ex -0.711699385 -0.698718519 0.012980865 2 1: GGA PBEJsJrHEG 0 3 Ex -0.003159450 -0.047729753 0.044570303 2 -1: GGA PBEJsJrHEG 0 4 Ex -0.000892258 0.077407367 0.078299625 2 +1: GGA PBEJsJrHEG 0 4 Ex -0.000892258 0.077407368 0.078299626 2 1: GGA PBEGcGxLO 0 1 Ex -0.703683556 -0.711078903 0.007395347 2 1: GGA PBEGcGxLO 0 2 Ex -0.779034457 -0.771639113 0.007395344 2 1: GGA PBEGcGxLO 0 3 Ex -0.021776892 -0.057273865 0.035496973 2 @@ -6539,14 +6581,14 @@ 1: GGA PBESOL 0 2 Ex -0.779034457 -0.771639113 0.007395344 2 1: GGA PBESOL 0 3 Ex -0.021776892 -0.057273865 0.035496973 2 1: GGA PBESOL 0 4 Ex -0.006149997 0.074238751 0.080388748 2 -1: GGA AM05 0 1 Ex -0.692862261 -0.596083911 0.096778350 2 +1: GGA AM05 0 1 Ex -0.692862261 -0.596083910 0.096778350 2 1: GGA AM05 0 1 Ec -0.051569701 -0.050729454 0.000840247 2 -1: GGA AM05 0 2 Ex -0.487942839 -0.584721188 0.096778350 2 +1: GGA AM05 0 2 Ex -0.487942839 -0.584721189 0.096778350 2 1: GGA AM05 0 2 Ec -0.083605578 -0.084445825 0.000840247 2 1: GGA AM05 0 3 Ex 0.059223023 0.181216472 0.121993448 2 1: GGA AM05 0 3 Ec -0.009258573 -0.006694985 0.002563588 2 1: GGA AM05 0 4 Ex 0.016725132 0.177624370 0.160899238 2 -1: GGA AM05 0 4 Ec -0.002614707 -0.006544839 0.003930132 2 +1: GGA AM05 0 4 Ec -0.002614707 -0.006544840 0.003930132 2 1: GGA PW86 0 1 Ex -0.673405718 -0.645299927 0.028105791 2 1: GGA PW86 0 2 Ex -0.714339523 -0.742445321 0.028105798 2 1: GGA PW86 0 3 Ex -0.011830132 -0.018574437 0.006744306 2 @@ -6556,7 +6598,7 @@ 1: GGA B88 0 3 Ex 0.029173450 0.172670325 0.143496875 2 1: GGA B88 0 4 Ex 0.008238853 0.304354076 0.296115223 2 1: GGA C09 0 1 Ex -0.720357722 -0.725877164 0.005519441 2 -1: GGA C09 0 2 Ex -0.969416627 -0.963897192 0.005519435 2 +1: GGA C09 0 2 Ex -0.969416627 -0.963897192 0.005519434 2 1: GGA C09 0 3 Ex -0.071979616 -0.101623174 0.029643558 2 1: GGA C09 0 4 Ex -0.020327712 0.050826312 0.071154024 2 1: GGA BH 0 1 Ex -0.697885983 -0.658687121 0.039198862 2 @@ -6576,19 +6618,19 @@ 1: GGA PBE 0 1 Ex -0.154242868 -0.162373862 0.008130994 2 1: GGA PBE 0 2 Ex -0.158293659 -0.150162686 0.008130973 2 1: GGA PBE 0 3 Ex 0.005831067 0.007200586 0.001369519 2 -1: GGA PBE 0 4 Ex -0.001252989 -0.008022922 0.006769932 2 +1: GGA PBE 0 4 Ex -0.001252989 -0.008022921 0.006769932 2 1: GGA revPBE 0 1 Ex -0.188578248 -0.207667992 0.019089744 2 1: GGA revPBE 0 2 Ex -0.194624016 -0.175534298 0.019089718 2 1: GGA revPBE 0 3 Ex 0.008702814 0.011911939 0.003209126 2 -1: GGA revPBE 0 4 Ex -0.001870075 -0.017793252 0.015923177 2 +1: GGA revPBE 0 4 Ex -0.001870075 -0.017793253 0.015923178 2 1: GGA LYP 0 1 Ex -0.131118316 -0.983838588 0.852720271 2 1: GGA LYP 0 1 Ec 0.044521174 0.248054859 0.203533685 2 1: GGA LYP 0 2 Ex -0.145468193 0.707252078 0.852720271 2 1: GGA LYP 0 2 Ec -0.176517759 -0.380051444 0.203533685 2 1: GGA LYP 0 3 Ex 0.020656483 0.078664590 0.058008106 2 -1: GGA LYP 0 3 Ec 0.318183011 0.278575290 0.039607721 2 -1: GGA LYP 0 4 Ex -0.004438699 -1.112865278 1.108426579 2 -1: GGA LYP 0 4 Ec -0.068371688 0.076307070 0.144678757 2 +1: GGA LYP 0 3 Ec 0.318183011 0.278575291 0.039607721 2 +1: GGA LYP 0 4 Ex -0.004438699 -1.112865275 1.108426576 2 +1: GGA LYP 0 4 Ec -0.068371688 0.076307067 0.144678754 2 1: GGA WC 0 1 Ex -0.153274973 -0.163264637 0.009989663 2 1: GGA WC 0 2 Ex -0.157495186 -0.147505543 0.009989643 2 1: GGA WC 0 3 Ex 0.006074947 0.007711208 0.001636261 2 @@ -6617,9 +6659,9 @@ 1: GGA AM05 0 1 Ec -0.023161110 -0.023090636 0.000070474 2 1: GGA AM05 0 2 Ex -0.120437200 0.444541226 0.564978425 2 1: GGA AM05 0 2 Ec -0.022355866 -0.022426339 0.000070474 2 -1: GGA AM05 0 3 Ex 0.017436360 0.057698500 0.040262141 2 +1: GGA AM05 0 3 Ex 0.017436360 0.057698501 0.040262141 2 1: GGA AM05 0 3 Ec -0.001159140 -0.001171129 0.000011989 2 -1: GGA AM05 0 4 Ex -0.003746754 -0.729637641 0.725890888 2 +1: GGA AM05 0 4 Ex -0.003746754 -0.729637639 0.725890885 2 1: GGA AM05 0 4 Ec 0.000249078 0.000307200 0.000058122 2 1: GGA PW86 0 1 Ex -0.156513827 -0.423995512 0.267481685 2 1: GGA PW86 0 2 Ex -0.170822661 0.096658991 0.267481653 2 @@ -6636,7 +6678,7 @@ 1: GGA BH 0 1 Ex -0.157777541 -0.415327236 0.257549695 2 1: GGA BH 0 2 Ex -0.171327304 0.086222358 0.257549662 2 1: GGA BH 0 3 Ex 0.019504728 0.042858826 0.023354098 2 -1: GGA BH 0 4 Ex -0.004191208 -0.311823886 0.307632678 2 +1: GGA BH 0 4 Ex -0.004191208 -0.311823887 0.307632679 2 1: 1: iSpin dens gradDens 1: 1 0.457347849 3.034218190 -5.291002389 -3.761238163 @@ -6647,8 +6689,8 @@ 1: GGA PW91 0 2 Ex -1.091690484 -0.652327123 0.439363361 2 1: GGA PW91 0 3 Ex 0.094002759 0.158451861 0.064449102 2 1: GGA PW91 0 4 Ex 0.124357209 0.378911900 0.254554690 2 -1: GGA PBE 0 1 Ex -0.944733395 -1.351198869 0.406465473 2 -1: GGA PBE 0 2 Ex -1.097921018 -0.691455550 0.406465467 2 +1: GGA PBE 0 1 Ex -0.944733395 -1.351198869 0.406465474 2 +1: GGA PBE 0 2 Ex -1.097921018 -0.691455551 0.406465467 2 1: GGA PBE 0 3 Ex 0.083879206 0.137016615 0.053137409 2 1: GGA PBE 0 4 Ex 0.110964658 0.351362055 0.240397397 2 1: GGA RPBE 0 1 Ex -0.926117117 -1.426362804 0.500245687 2 @@ -6674,24 +6716,24 @@ 1: GGA PBEJsJrLO 0 1 Ex -0.898300341 -1.247967025 0.349666684 2 1: GGA PBEJsJrLO 0 2 Ex -1.091648908 -0.741982229 0.349666678 2 1: GGA PBEJsJrLO 0 3 Ex 0.105869679 0.169169075 0.063299396 2 -1: GGA PBEJsJrLO 0 4 Ex 0.140056079 0.333566339 0.193510260 2 +1: GGA PBEJsJrLO 0 4 Ex 0.140056079 0.333566338 0.193510260 2 1: GGA PBEJsJrHEG 0 1 Ex -0.935507753 -1.215026084 0.279518331 2 1: GGA PBEJsJrHEG 0 2 Ex -1.106441130 -0.826922806 0.279518324 2 1: GGA PBEJsJrHEG 0 3 Ex 0.093596047 0.129971317 0.036375270 2 1: GGA PBEJsJrHEG 0 4 Ex 0.123819166 0.289261432 0.165442265 2 -1: GGA PBEGcGxLO 0 1 Ex -0.879341226 -1.199369961 0.320028736 2 +1: GGA PBEGcGxLO 0 1 Ex -0.879341226 -1.199369962 0.320028736 2 1: GGA PBEGcGxLO 0 2 Ex -1.089523958 -0.769495229 0.320028729 2 1: GGA PBEGcGxLO 0 3 Ex 0.115087371 0.180641122 0.065553751 2 1: GGA PBEGcGxLO 0 4 Ex 0.152250258 0.323598715 0.171348457 2 -1: GGA PBEGcGxHEG 0 1 Ex -0.916808728 -1.174560467 0.257751739 2 +1: GGA PBEGcGxHEG 0 1 Ex -0.916808728 -1.174560467 0.257751740 2 1: GGA PBEGcGxHEG 0 2 Ex -1.103848790 -0.846097057 0.257751733 2 1: GGA PBEGcGxHEG 0 3 Ex 0.102415402 0.143313043 0.040897641 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.135486381 0.282485665 0.146999284 2 -1: GGA PBESOL 0 1 Ex -0.879341226 -1.199369961 0.320028736 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.135486381 0.282485666 0.146999285 2 +1: GGA PBESOL 0 1 Ex -0.879341226 -1.199369962 0.320028736 2 1: GGA PBESOL 0 2 Ex -1.089523958 -0.769495229 0.320028729 2 1: GGA PBESOL 0 3 Ex 0.115087371 0.180641122 0.065553751 2 1: GGA PBESOL 0 4 Ex 0.152250258 0.323598715 0.171348457 2 -1: GGA AM05 0 1 Ex -0.804695644 -1.028692633 0.223996989 2 +1: GGA AM05 0 1 Ex -0.804695644 -1.028692632 0.223996989 2 1: GGA AM05 0 1 Ec -0.095437754 -0.080092598 0.015345156 2 1: GGA AM05 0 2 Ex -1.079390270 -0.855393282 0.223996988 2 1: GGA AM05 0 2 Ec -0.073676622 -0.089021778 0.015345156 2 @@ -6705,7 +6747,7 @@ 1: GGA PW86 0 4 Ex 0.093599295 0.404010976 0.310411681 2 1: GGA B88 0 1 Ex -0.830241267 -1.371905485 0.541664219 2 1: GGA B88 0 2 Ex -1.059782069 -0.518117856 0.541664213 2 -1: GGA B88 0 3 Ex 0.125687050 0.233715940 0.108028891 2 +1: GGA B88 0 3 Ex 0.125687050 0.233715941 0.108028891 2 1: GGA B88 0 4 Ex 0.166272681 0.458498591 0.292225910 2 1: GGA C09 0 1 Ex -0.756994548 -1.166474364 0.409479816 2 1: GGA C09 0 2 Ex -1.051111619 -0.641631810 0.409479810 2 @@ -6723,32 +6765,32 @@ 1: 4 -0.070696107 -2.802495840 -1.782432508 6.488356113 1: GGA PW91 0 1 Ex -1.458770750 -1.203963963 0.254806787 2 1: GGA PW91 0 2 Ex -1.235484546 -1.490291333 0.254806787 2 -1: GGA PW91 0 3 Ex 0.210181753 0.571570931 0.361389179 2 -1: GGA PW91 0 4 Ex -0.121743519 0.268503005 0.390246523 2 +1: GGA PW91 0 3 Ex 0.210181753 0.571570931 0.361389178 2 +1: GGA PW91 0 4 Ex -0.121743519 0.268503004 0.390246522 2 1: GGA PBE 0 1 Ex -1.274768032 -1.027179635 0.247588397 2 1: GGA PBE 0 2 Ex -1.153526495 -1.401114892 0.247588397 2 1: GGA PBE 0 3 Ex 0.114125989 0.510617109 0.396491120 2 -1: GGA PBE 0 4 Ex -0.066105165 0.391361950 0.457467115 2 +1: GGA PBE 0 4 Ex -0.066105165 0.391361948 0.457467113 2 1: GGA RPBE 0 1 Ex -1.467591746 -1.179441803 0.288149943 2 1: GGA RPBE 0 2 Ex -1.221909275 -1.510059217 0.288149942 2 -1: GGA RPBE 0 3 Ex 0.231263605 0.661416920 0.430153316 2 +1: GGA RPBE 0 3 Ex 0.231263605 0.661416921 0.430153316 2 1: GGA RPBE 0 4 Ex -0.133954754 0.344431438 0.478386192 2 1: GGA revPBE 0 1 Ex -1.277377906 -1.018208701 0.259169205 2 -1: GGA revPBE 0 2 Ex -1.146824276 -1.405993481 0.259169204 2 +1: GGA revPBE 0 2 Ex -1.146824276 -1.405993480 0.259169204 2 1: GGA revPBE 0 3 Ex 0.122891563 0.578191362 0.455299799 2 1: GGA revPBE 0 4 Ex -0.071182446 0.477193765 0.548376212 2 1: GGA LYP 0 1 Ex -0.968115166 -0.761627739 0.206487427 2 1: GGA LYP 0 1 Ec -0.261034559 -0.221789527 0.039245032 2 -1: GGA LYP 0 2 Ex -1.032778987 -1.239266414 0.206487427 2 +1: GGA LYP 0 2 Ex -1.032778987 -1.239266415 0.206487427 2 1: GGA LYP 0 2 Ec -0.118116812 -0.157361845 0.039245032 2 1: GGA LYP 0 3 Ex -0.060868765 0.413471650 0.474340415 2 1: GGA LYP 0 3 Ec 0.134530043 0.126910441 0.007619602 2 1: GGA LYP 0 4 Ex 0.035256998 0.664816614 0.629559616 2 1: GGA LYP 0 4 Ec -0.077923800 -0.127067594 0.049143794 2 -1: GGA WC 0 1 Ex -1.237625300 -1.055806957 0.181818343 2 -1: GGA WC 0 2 Ex -1.157373961 -1.339192303 0.181818343 2 -1: GGA WC 0 3 Ex 0.075541466 0.386996650 0.311455184 2 -1: GGA WC 0 4 Ex -0.043755863 0.327216055 0.370971918 2 +1: GGA WC 0 1 Ex -1.237625300 -1.055806958 0.181818343 2 +1: GGA WC 0 2 Ex -1.157373961 -1.339192303 0.181818342 2 +1: GGA WC 0 3 Ex 0.075541466 0.386996651 0.311455184 2 +1: GGA WC 0 4 Ex -0.043755863 0.327216057 0.370971920 2 1: GGA PBEJsJrLO 0 1 Ex -1.203552339 -1.025443699 0.178108640 2 1: GGA PBEJsJrLO 0 2 Ex -1.135264353 -1.313372993 0.178108640 2 1: GGA PBEJsJrLO 0 3 Ex 0.064280231 0.371923207 0.307642976 2 @@ -6757,16 +6799,16 @@ 1: GGA PBEJsJrHEG 0 2 Ex -1.138238096 -1.308804025 0.170565929 2 1: GGA PBEJsJrHEG 0 3 Ex 0.057494932 0.330460705 0.272965773 2 1: GGA PBEJsJrHEG 0 4 Ex -0.033302774 0.281538705 0.314841479 2 -1: GGA PBEGcGxLO 0 1 Ex -1.163164981 -1.017056454 0.146108528 2 -1: GGA PBEGcGxLO 0 2 Ex -1.124226042 -1.270334570 0.146108528 2 +1: GGA PBEGcGxLO 0 1 Ex -1.163164981 -1.017056454 0.146108527 2 +1: GGA PBEGcGxLO 0 2 Ex -1.124226042 -1.270334569 0.146108527 2 1: GGA PBEGcGxLO 0 3 Ex 0.036653651 0.303771169 0.267117518 2 1: GGA PBEGcGxLO 0 4 Ex -0.021230884 0.305942289 0.327173173 2 1: GGA PBEGcGxHEG 0 1 Ex -1.173056764 -1.029849576 0.143207188 2 1: GGA PBEGcGxHEG 0 2 Ex -1.131639675 -1.274846863 0.143207188 2 1: GGA PBEGcGxHEG 0 3 Ex 0.038986360 0.276835612 0.237849252 2 1: GGA PBEGcGxHEG 0 4 Ex -0.022582059 0.256722111 0.279304170 2 -1: GGA PBESOL 0 1 Ex -1.163164981 -1.017056454 0.146108528 2 -1: GGA PBESOL 0 2 Ex -1.124226042 -1.270334570 0.146108528 2 +1: GGA PBESOL 0 1 Ex -1.163164981 -1.017056454 0.146108527 2 +1: GGA PBESOL 0 2 Ex -1.124226042 -1.270334569 0.146108527 2 1: GGA PBESOL 0 3 Ex 0.036653651 0.303771169 0.267117518 2 1: GGA PBESOL 0 4 Ex -0.021230884 0.305942289 0.327173173 2 1: GGA AM05 0 1 Ex -0.899167664 -0.872906032 0.026261631 2 @@ -6775,7 +6817,7 @@ 1: GGA AM05 0 2 Ec -0.074220838 -0.062631147 0.011589691 2 1: GGA AM05 0 3 Ex -0.123160645 0.034888854 0.158049499 2 1: GGA AM05 0 3 Ec 0.002650019 -0.013962352 0.016612371 2 -1: GGA AM05 0 4 Ex 0.071338306 0.320116978 0.248778672 2 +1: GGA AM05 0 4 Ex 0.071338306 0.320116977 0.248778671 2 1: GGA AM05 0 4 Ec -0.001534970 -0.019586921 0.018051952 2 1: GGA PW86 0 1 Ex -1.155139494 -0.840903928 0.314235565 2 1: GGA PW86 0 2 Ex -1.082345143 -1.396580708 0.314235565 2 @@ -6783,16 +6825,16 @@ 1: GGA PW86 0 4 Ex -0.039690049 0.591965868 0.631655917 2 1: GGA B88 0 1 Ex -0.967430355 -0.761042544 0.206387811 2 1: GGA B88 0 2 Ex -1.032024816 -1.238412626 0.206387810 2 -1: GGA B88 0 3 Ex -0.060803475 0.413334367 0.474137843 2 +1: GGA B88 0 3 Ex -0.060803475 0.413334368 0.474137843 2 1: GGA B88 0 4 Ex 0.035219180 0.664520372 0.629301191 2 1: GGA C09 0 1 Ex -0.971081783 -0.879751583 0.091330199 2 -1: GGA C09 0 2 Ex -1.049186995 -1.140517194 0.091330199 2 +1: GGA C09 0 2 Ex -1.049186995 -1.140517193 0.091330198 2 1: GGA C09 0 3 Ex -0.073521293 0.208871473 0.282392766 2 -1: GGA C09 0 4 Ex 0.042585718 0.446364206 0.403778488 2 -1: GGA BH 0 1 Ex -1.196576592 -1.077459247 0.119117345 2 +1: GGA C09 0 4 Ex 0.042585718 0.446364207 0.403778489 2 +1: GGA BH 0 1 Ex -1.196576592 -1.077459248 0.119117344 2 1: GGA BH 0 2 Ex -1.139602776 -1.258720120 0.119117344 2 1: GGA BH 0 3 Ex 0.053630078 0.307942697 0.254312619 2 -1: GGA BH 0 4 Ex -0.031064135 0.298754130 0.329818266 2 +1: GGA BH 0 4 Ex -0.031064135 0.298754132 0.329818267 2 1: 1: iSpin dens gradDens 1: 1 0.000716047 0.000325113 0.009407236 -0.002415466 @@ -6801,12 +6843,12 @@ 1: 4 0.000130763 0.001807606 0.009122915 -0.001312951 1: GGA PW91 0 1 Ex -0.114582158 -0.167723715 0.053141557 2 1: GGA PW91 0 2 Ex -0.366559020 -0.313417462 0.053141558 2 -1: GGA PW91 0 3 Ex -0.005635766 -0.276458858 0.270823092 2 +1: GGA PW91 0 3 Ex -0.005635766 -0.276458857 0.270823091 2 1: GGA PW91 0 4 Ex -0.029090440 -0.206775125 0.177684685 2 1: GGA PBE 0 1 Ex -0.195622156 -0.192579084 0.003043072 2 1: GGA PBE 0 2 Ex -0.254938965 -0.257982033 0.003043067 2 1: GGA PBE 0 3 Ex -0.001326692 0.015790866 0.017117558 2 -1: GGA PBE 0 4 Ex -0.006848058 0.003015028 0.009863086 2 +1: GGA PBE 0 4 Ex -0.006848058 0.003015028 0.009863085 2 1: GGA revPBE 0 1 Ex -0.238775961 -0.231868935 0.006907025 2 1: GGA revPBE 0 2 Ex -0.297022649 -0.303929668 0.006907019 2 1: GGA revPBE 0 3 Ex -0.001302757 0.037313341 0.038616099 2 @@ -6866,7 +6908,7 @@ 1: GGA BH 0 1 Ex -0.192289947 -0.156250374 0.036039573 2 1: GGA BH 0 2 Ex -0.226176554 -0.262216119 0.036039565 2 1: GGA BH 0 3 Ex -0.000757915 0.125057008 0.125814923 2 -1: GGA BH 0 4 Ex -0.003912170 0.127797969 0.131710139 2 +1: GGA BH 0 4 Ex -0.003912170 0.127797968 0.131710138 2 1: 1: iSpin dens gradDens 1: 1 0.109850863 0.731962723 -1.162481701 0.949302474 @@ -6874,18 +6916,18 @@ 1: 3 0.017726249 -0.131584715 0.556583907 -0.126843623 1: 4 0.002656897 -0.509893205 -0.174768288 0.780722192 1: GGA PW91 0 1 Ex -0.977509549 -0.623578546 0.353931003 2 -1: GGA PW91 0 2 Ex -0.765668056 -1.119599068 0.353931013 2 +1: GGA PW91 0 2 Ex -0.765668056 -1.119599069 0.353931013 2 1: GGA PW91 0 3 Ex 0.176700852 0.324004160 0.147303308 2 1: GGA PW91 0 4 Ex 0.026484787 0.459187059 0.432702272 2 1: GGA PBE 0 1 Ex -0.798469501 -0.343201571 0.455267930 2 1: GGA PBE 0 2 Ex -0.726524519 -1.181792459 0.455267940 2 -1: GGA PBE 0 3 Ex 0.060010622 0.268556023 0.208545401 2 -1: GGA PBE 0 4 Ex 0.008994685 0.438380076 0.429385391 2 +1: GGA PBE 0 3 Ex 0.060010622 0.268556022 0.208545401 2 +1: GGA PBE 0 4 Ex 0.008994685 0.438380077 0.429385392 2 1: GGA RPBE 0 1 Ex -0.922297607 -0.359616096 0.562681511 2 -1: GGA RPBE 0 2 Ex -0.751856451 -1.314537974 0.562681523 2 -1: GGA RPBE 0 3 Ex 0.142168076 0.392144115 0.249976039 2 -1: GGA RPBE 0 4 Ex 0.021308846 0.603857595 0.582548750 2 -1: GGA revPBE 0 1 Ex -0.805536993 -0.054440299 0.751096694 2 +1: GGA RPBE 0 2 Ex -0.751856451 -1.314537973 0.562681522 2 +1: GGA RPBE 0 3 Ex 0.142168076 0.392144114 0.249976038 2 +1: GGA RPBE 0 4 Ex 0.021308846 0.603857592 0.582548746 2 +1: GGA revPBE 0 1 Ex -0.805536993 -0.054440300 0.751096693 2 1: GGA revPBE 0 2 Ex -0.681509036 -1.432605741 0.751096706 2 1: GGA revPBE 0 3 Ex 0.103453981 0.450351366 0.346897385 2 1: GGA revPBE 0 4 Ex 0.015506188 0.704946216 0.689440028 2 @@ -6893,14 +6935,14 @@ 1: GGA LYP 0 1 Ec -0.228817610 -0.318419724 0.089602114 2 1: GGA LYP 0 2 Ex -0.566098142 -1.582175533 1.016077391 2 1: GGA LYP 0 2 Ec -0.122608595 -0.033006482 0.089602114 2 -1: GGA LYP 0 3 Ex -0.007299538 0.481064843 0.488364380 2 +1: GGA LYP 0 3 Ex -0.007299538 0.481064842 0.488364379 2 1: GGA LYP 0 3 Ec 0.088590876 0.030671996 0.057918880 2 -1: GGA LYP 0 4 Ex -0.001094090 0.804246500 0.805340590 2 -1: GGA LYP 0 4 Ec 0.013278433 0.041354653 0.028076220 2 +1: GGA LYP 0 4 Ex -0.001094090 0.804246496 0.805340587 2 +1: GGA LYP 0 4 Ec 0.013278433 0.041354654 0.028076221 2 1: GGA WC 0 1 Ex -0.757948162 -0.218942107 0.539006056 2 -1: GGA WC 0 2 Ex -0.652603737 -1.191609803 0.539006066 2 +1: GGA WC 0 2 Ex -0.652603737 -1.191609802 0.539006066 2 1: GGA WC 0 3 Ex 0.087869706 0.334339134 0.246469428 2 -1: GGA WC 0 4 Ex 0.013170341 0.524429027 0.511258686 2 +1: GGA WC 0 4 Ex 0.013170341 0.524429029 0.511258688 2 1: GGA PBEJsJrLO 0 1 Ex -0.740344523 -0.257415458 0.482929066 2 1: GGA PBEJsJrLO 0 2 Ex -0.671308666 -1.154237742 0.482929076 2 1: GGA PBEJsJrLO 0 3 Ex 0.057584068 0.280319378 0.222735311 2 @@ -6908,43 +6950,43 @@ 1: GGA PBEJsJrHEG 0 1 Ex -0.734341450 -0.422074673 0.312266777 2 1: GGA PBEJsJrHEG 0 2 Ex -0.696320179 -1.008586965 0.312266787 2 1: GGA PBEJsJrHEG 0 3 Ex 0.031714236 0.174745381 0.143031145 2 -1: GGA PBEJsJrHEG 0 4 Ex 0.004753485 0.299330724 0.294577240 2 +1: GGA PBEJsJrHEG 0 4 Ex 0.004753485 0.299330723 0.294577238 2 1: GGA PBEGcGxLO 0 1 Ex -0.708513902 -0.221799655 0.486714247 2 1: GGA PBEGcGxLO 0 2 Ex -0.646165031 -1.132879288 0.486714257 2 -1: GGA PBEGcGxLO 0 3 Ex 0.052006330 0.277493419 0.225487089 2 -1: GGA PBEGcGxLO 0 4 Ex 0.007794963 0.449912425 0.442117462 2 +1: GGA PBEGcGxLO 0 3 Ex 0.052006330 0.277493418 0.225487088 2 +1: GGA PBEGcGxLO 0 4 Ex 0.007794963 0.449912427 0.442117464 2 1: GGA PBEGcGxHEG 0 1 Ex -0.712630193 -0.387670417 0.324959776 2 1: GGA PBEGcGxHEG 0 2 Ex -0.674616493 -0.999576277 0.324959785 2 1: GGA PBEGcGxHEG 0 3 Ex 0.031707921 0.181078292 0.149370372 2 1: GGA PBEGcGxHEG 0 4 Ex 0.004752538 0.307798980 0.303046442 2 1: GGA PBESOL 0 1 Ex -0.708513902 -0.221799655 0.486714247 2 1: GGA PBESOL 0 2 Ex -0.646165031 -1.132879288 0.486714257 2 -1: GGA PBESOL 0 3 Ex 0.052006330 0.277493419 0.225487089 2 -1: GGA PBESOL 0 4 Ex 0.007794963 0.449912425 0.442117462 2 +1: GGA PBESOL 0 3 Ex 0.052006330 0.277493418 0.225487088 2 +1: GGA PBESOL 0 4 Ex 0.007794963 0.449912427 0.442117464 2 1: GGA AM05 0 1 Ex -0.491723928 0.158508433 0.650232362 2 1: GGA AM05 0 1 Ec -0.059363768 -0.062500867 0.003137099 2 1: GGA AM05 0 2 Ex -0.518094245 -1.168326607 0.650232362 2 1: GGA AM05 0 2 Ec -0.054442216 -0.051305116 0.003137099 2 1: GGA AM05 0 3 Ex -0.021995962 0.291774641 0.313770603 2 1: GGA AM05 0 3 Ec 0.004105157 0.002687718 0.001417438 2 -1: GGA AM05 0 4 Ex -0.003296862 0.503770253 0.507067115 2 +1: GGA AM05 0 4 Ex -0.003296862 0.503770245 0.507067108 2 1: GGA AM05 0 4 Ec 0.000615301 -0.002474070 0.003089371 2 -1: GGA PW86 0 1 Ex -0.719039589 -0.151441388 0.567598202 2 +1: GGA PW86 0 1 Ex -0.719039589 -0.151441388 0.567598201 2 1: GGA PW86 0 2 Ex -0.705212058 -1.272810271 0.567598212 2 1: GGA PW86 0 3 Ex 0.011533796 0.280209519 0.268675724 2 -1: GGA PW86 0 4 Ex 0.001728742 0.479180507 0.477451766 2 +1: GGA PW86 0 4 Ex 0.001728742 0.479180504 0.477451762 2 1: GGA B88 0 1 Ex -0.557210103 0.458732608 1.015942711 2 1: GGA B88 0 2 Ex -0.565949653 -1.581892377 1.015942723 2 1: GGA B88 0 3 Ex -0.007289818 0.481010537 0.488300356 2 -1: GGA B88 0 4 Ex -0.001092634 0.804137003 0.805229636 2 -1: GGA C09 0 1 Ex -0.597250043 0.287558921 0.884808963 2 +1: GGA B88 0 4 Ex -0.001092634 0.804136999 0.805229633 2 +1: GGA C09 0 1 Ex -0.597250043 0.287558920 0.884808963 2 1: GGA C09 0 2 Ex -0.521153899 -1.405962874 0.884808975 2 -1: GGA C09 0 3 Ex 0.063473181 0.482092065 0.418618884 2 -1: GGA C09 0 4 Ex 0.009513670 0.755199302 0.745685632 2 -1: GGA BH 0 1 Ex -0.685789563 0.153359505 0.839149068 2 +1: GGA C09 0 3 Ex 0.063473181 0.482092064 0.418618883 2 +1: GGA C09 0 4 Ex 0.009513670 0.755199298 0.745685628 2 +1: GGA BH 0 1 Ex -0.685789563 0.153359504 0.839149067 2 1: GGA BH 0 2 Ex -0.555436706 -1.394585785 0.839149079 2 1: GGA BH 0 3 Ex 0.108729695 0.496529493 0.387799798 2 -1: GGA BH 0 4 Ex 0.016296938 0.784993071 0.768696133 2 +1: GGA BH 0 4 Ex 0.016296938 0.784993075 0.768696137 2 1: 1: iSpin dens gradDens 1: 1 0.241634928 -1.316563165 1.288115508 2.591463965 @@ -6956,12 +6998,12 @@ 1: GGA PW91 0 3 Ex -0.039697096 -0.069752255 0.030055158 2 1: GGA PW91 0 4 Ex -0.066774164 -0.038873005 0.027901159 2 1: GGA PBE 0 1 Ex -0.965897441 -0.934568053 0.031329389 2 -1: GGA PBE 0 2 Ex -0.928147870 -0.959477251 0.031329380 2 -1: GGA PBE 0 3 Ex 0.037165616 -0.022698036 0.059863651 2 +1: GGA PBE 0 2 Ex -0.928147870 -0.959477250 0.031329380 2 +1: GGA PBE 0 3 Ex 0.037165616 -0.022698035 0.059863651 2 1: GGA PBE 0 4 Ex 0.062515981 0.107563755 0.045047774 2 1: GGA RPBE 0 1 Ex -0.967229059 -0.928616557 0.038612502 2 1: GGA RPBE 0 2 Ex -0.912646234 -0.951258727 0.038612493 2 -1: GGA RPBE 0 3 Ex 0.053738473 -0.018584880 0.072323352 2 +1: GGA RPBE 0 3 Ex 0.053738473 -0.018584879 0.072323352 2 1: GGA RPBE 0 4 Ex 0.090393049 0.145047002 0.054653953 2 1: GGA revPBE 0 1 Ex -1.092624724 -1.056198603 0.036426121 2 1: GGA revPBE 0 2 Ex -0.991968100 -1.028394212 0.036426113 2 @@ -6972,7 +7014,7 @@ 1: GGA LYP 0 2 Ex -0.846643868 -0.866840276 0.020196408 2 1: GGA LYP 0 2 Ec -0.430644920 -0.462761684 0.032116763 2 1: GGA LYP 0 3 Ex -0.020736406 -0.175305220 0.154568814 2 -1: GGA LYP 0 3 Ec 0.143191233 0.216611200 0.073419966 2 +1: GGA LYP 0 3 Ec 0.143191233 0.216611200 0.073419967 2 1: GGA LYP 0 4 Ex -0.034880540 0.063107974 0.097988513 2 1: GGA LYP 0 4 Ec 0.240860812 0.206909474 0.033951339 2 1: GGA WC 0 1 Ex -0.977459250 -0.955427493 0.022031758 2 @@ -6981,29 +7023,29 @@ 1: GGA WC 0 4 Ex 0.041050894 0.073099721 0.032048826 2 1: GGA PBEJsJrLO 0 1 Ex -0.963136733 -0.938495397 0.024641336 2 1: GGA PBEJsJrLO 0 2 Ex -0.931158311 -0.955799639 0.024641328 2 -1: GGA PBEJsJrLO 0 3 Ex 0.031483741 -0.016356234 0.047839975 2 +1: GGA PBEJsJrLO 0 3 Ex 0.031483741 -0.016356234 0.047839976 2 1: GGA PBEJsJrLO 0 4 Ex 0.052958546 0.088839018 0.035880472 2 1: GGA PBEJsJrHEG 0 1 Ex -0.890574739 -0.869013158 0.021561580 2 1: GGA PBEJsJrHEG 0 2 Ex -0.894960250 -0.916521822 0.021561572 2 1: GGA PBEJsJrHEG 0 3 Ex -0.004317671 -0.045511998 0.041194327 2 1: GGA PBEJsJrHEG 0 4 Ex -0.007262719 0.023737091 0.030999810 2 -1: GGA PBEGcGxLO 0 1 Ex -0.961204656 -0.939962148 0.021242508 2 -1: GGA PBEGcGxLO 0 2 Ex -0.933337022 -0.954579521 0.021242500 2 +1: GGA PBEGcGxLO 0 1 Ex -0.961204656 -0.939962149 0.021242508 2 +1: GGA PBEGcGxLO 0 2 Ex -0.933337022 -0.954579522 0.021242500 2 1: GGA PBEGcGxLO 0 3 Ex 0.027436545 -0.014392431 0.041828975 2 1: GGA PBEGcGxLO 0 4 Ex 0.046150789 0.077431562 0.031280773 2 1: GGA PBEGcGxHEG 0 1 Ex -0.889533554 -0.870522319 0.019011235 2 1: GGA PBEGcGxHEG 0 2 Ex -0.895852335 -0.914863561 0.019011226 2 1: GGA PBEGcGxHEG 0 3 Ex -0.006221035 -0.042812489 0.036591454 2 1: GGA PBEGcGxHEG 0 4 Ex -0.010464352 0.017029061 0.027493413 2 -1: GGA PBESOL 0 1 Ex -0.961204656 -0.939962148 0.021242508 2 -1: GGA PBESOL 0 2 Ex -0.933337022 -0.954579521 0.021242500 2 +1: GGA PBESOL 0 1 Ex -0.961204656 -0.939962149 0.021242508 2 +1: GGA PBESOL 0 2 Ex -0.933337022 -0.954579522 0.021242500 2 1: GGA PBESOL 0 3 Ex 0.027436545 -0.014392431 0.041828975 2 1: GGA PBESOL 0 4 Ex 0.046150789 0.077431562 0.031280773 2 1: GGA AM05 0 1 Ex -0.747043907 -0.742689864 0.004354043 2 1: GGA AM05 0 1 Ec -0.081569222 -0.082258617 0.000689395 2 1: GGA AM05 0 2 Ex -0.809321849 -0.813675891 0.004354042 2 1: GGA AM05 0 2 Ec -0.068840416 -0.068151021 0.000689395 2 -1: GGA AM05 0 3 Ex -0.061314552 -0.147035307 0.085720755 2 +1: GGA AM05 0 3 Ex -0.061314552 -0.147035307 0.085720754 2 1: GGA AM05 0 3 Ec 0.012531901 0.013826846 0.001294945 2 1: GGA AM05 0 4 Ex -0.103136711 -0.050861338 0.052275373 2 1: GGA AM05 0 4 Ec 0.021079810 0.020101826 0.000977984 2 @@ -7013,16 +7055,16 @@ 1: GGA PW86 0 4 Ex 0.035407497 0.100773936 0.065366438 2 1: GGA B88 0 1 Ex -0.825254453 -0.805066647 0.020187806 2 1: GGA B88 0 2 Ex -0.846257853 -0.866445654 0.020187801 2 -1: GGA B88 0 3 Ex -0.020678495 -0.175217314 0.154538819 2 +1: GGA B88 0 3 Ex -0.020678495 -0.175217314 0.154538820 2 1: GGA B88 0 4 Ex -0.034783128 0.063184973 0.097968102 2 1: GGA C09 0 1 Ex -1.108926993 -1.089695323 0.019231671 2 1: GGA C09 0 2 Ex -1.020670143 -1.039901806 0.019231663 2 1: GGA C09 0 3 Ex 0.086891588 0.046984402 0.039907186 2 -1: GGA C09 0 4 Ex 0.146159636 0.175690799 0.029531163 2 +1: GGA C09 0 4 Ex 0.146159636 0.175690799 0.029531164 2 1: GGA BH 0 1 Ex -0.942630940 -0.924644181 0.017986759 2 1: GGA BH 0 2 Ex -0.917049177 -0.935035929 0.017986752 2 -1: GGA BH 0 3 Ex 0.025186034 -0.044434727 0.069620760 2 -1: GGA BH 0 4 Ex 0.042365223 0.089185180 0.046819957 2 +1: GGA BH 0 3 Ex 0.025186034 -0.044434727 0.069620761 2 +1: GGA BH 0 4 Ex 0.042365223 0.089185179 0.046819956 2 1: 1: iSpin dens gradDens 1: 1 0.192069388 -0.514742816 -0.411513387 0.632467768 @@ -7031,10 +7073,10 @@ 1: 4 0.126071801 0.462184383 0.037738186 -1.707416985 1: GGA PW91 0 1 Ex -0.931880442 -0.874659220 0.057221221 2 1: GGA PW91 0 2 Ex -0.912848416 -0.970069634 0.057221218 2 -1: GGA PW91 0 3 Ex -0.037926548 0.023515833 0.061442381 2 +1: GGA PW91 0 3 Ex -0.037926548 0.023515834 0.061442382 2 1: GGA PW91 0 4 Ex 0.074284753 0.112984697 0.038699943 2 1: GGA PBE 0 1 Ex -0.863626507 -0.758909779 0.104716728 2 -1: GGA PBE 0 2 Ex -0.864370736 -0.969087462 0.104716725 2 +1: GGA PBE 0 2 Ex -0.864370736 -0.969087461 0.104716725 2 1: GGA PBE 0 3 Ex 0.001483081 0.121332803 0.119849721 2 1: GGA PBE 0 4 Ex -0.002904834 0.071699606 0.074604440 2 1: GGA RPBE 0 1 Ex -0.853571158 -0.703168615 0.150402543 2 @@ -7044,9 +7086,9 @@ 1: GGA revPBE 0 1 Ex -0.915045050 -0.759720460 0.155324590 2 1: GGA revPBE 0 2 Ex -0.886847484 -1.042172071 0.155324587 2 1: GGA revPBE 0 3 Ex -0.056191408 0.121725912 0.177917320 2 -1: GGA revPBE 0 4 Ex 0.110059185 0.220793363 0.110734178 2 +1: GGA revPBE 0 4 Ex 0.110059185 0.220793362 0.110734178 2 1: GGA LYP 0 1 Ex -0.680225983 -0.440100747 0.240125236 2 -1: GGA LYP 0 1 Ec 0.262825713 0.366235631 0.103409918 2 +1: GGA LYP 0 1 Ec 0.262825713 0.366235631 0.103409919 2 1: GGA LYP 0 2 Ex -0.698287606 -0.938412842 0.240125236 2 1: GGA LYP 0 2 Ec 0.224084195 0.120674276 0.103409919 2 1: GGA LYP 0 3 Ex 0.035992754 0.317626168 0.281633414 2 @@ -7054,13 +7096,13 @@ 1: GGA LYP 0 4 Ex -0.070497133 0.104053058 0.174550191 2 1: GGA LYP 0 4 Ec -0.151213757 -0.080213161 0.071000596 2 1: GGA WC 0 1 Ex -0.824324506 -0.714328870 0.109995636 2 -1: GGA WC 0 2 Ex -0.816787642 -0.926783276 0.109995633 2 +1: GGA WC 0 2 Ex -0.816787642 -0.926783276 0.109995634 2 1: GGA WC 0 3 Ex -0.015019276 0.110880104 0.125899380 2 1: GGA WC 0 4 Ex 0.029417473 0.107786842 0.078369369 2 1: GGA PBEJsJrLO 0 1 Ex -0.831757961 -0.730262365 0.101495596 2 1: GGA PBEJsJrLO 0 2 Ex -0.828837613 -0.930333206 0.101495593 2 1: GGA PBEJsJrLO 0 3 Ex -0.005819596 0.110420876 0.116240473 2 -1: GGA PBEJsJrLO 0 4 Ex 0.011398540 0.083747623 0.072349082 2 +1: GGA PBEJsJrLO 0 4 Ex 0.011398540 0.083747622 0.072349082 2 1: GGA PBEJsJrHEG 0 1 Ex -0.802097567 -0.730203153 0.071894414 2 1: GGA PBEJsJrHEG 0 2 Ex -0.815933887 -0.887828298 0.071894411 2 1: GGA PBEJsJrHEG 0 3 Ex 0.027572675 0.109856345 0.082283670 2 @@ -7079,9 +7121,9 @@ 1: GGA PBESOL 0 4 Ex 0.013369092 0.082739164 0.069370072 2 1: GGA AM05 0 1 Ex -0.605792434 -0.455973696 0.149818738 2 1: GGA AM05 0 1 Ec -0.074316682 -0.074980641 0.000663959 2 -1: GGA AM05 0 2 Ex -0.631700322 -0.781519060 0.149818738 2 +1: GGA AM05 0 2 Ex -0.631700322 -0.781519059 0.149818738 2 1: GGA AM05 0 2 Ec -0.067734998 -0.067071039 0.000663959 2 -1: GGA AM05 0 3 Ex 0.051628596 0.227688268 0.176059673 2 +1: GGA AM05 0 3 Ex 0.051628596 0.227688268 0.176059672 2 1: GGA AM05 0 3 Ec -0.013115817 -0.013875218 0.000759401 2 1: GGA AM05 0 4 Ex -0.101122241 0.007958185 0.109080426 2 1: GGA AM05 0 4 Ec 0.025689268 0.025216497 0.000472771 2 @@ -7099,8 +7141,8 @@ 1: GGA C09 0 4 Ex 0.144564932 0.239796815 0.095231883 2 1: GGA BH 0 1 Ex -0.698903875 -0.499405418 0.199498457 2 1: GGA BH 0 2 Ex -0.677881686 -0.877380141 0.199498455 2 -1: GGA BH 0 3 Ex -0.041892496 0.188537730 0.230430225 2 -1: GGA BH 0 4 Ex 0.082052649 0.225256374 0.143203724 2 +1: GGA BH 0 3 Ex -0.041892496 0.188537730 0.230430226 2 +1: GGA BH 0 4 Ex 0.082052649 0.225256373 0.143203724 2 1: 1: iSpin dens gradDens 1: 1 2.075728085 -19.565466567 -0.401535668 -0.063280665 @@ -7116,12 +7158,12 @@ 1: GGA PW91 0 4 Ex -0.396317952 -0.426876643 0.030558691 2 1: GGA PW91 0 4 Ec 0.044936799 0.044939598 0.000002799 2 1: GGA PBE 0 1 Ex -1.561382500 -1.482035080 0.079347420 2 -1: GGA PBE 0 2 Ex -1.555955003 -1.635302423 0.079347421 2 +1: GGA PBE 0 2 Ex -1.555955003 -1.635302424 0.079347421 2 1: GGA PBE 0 3 Ex 0.276171817 0.266588449 0.009583368 2 1: GGA PBE 0 4 Ex -0.216338814 -0.229568007 0.013229193 2 1: GGA RPBE 0 1 Ex -1.571111203 -1.489869738 0.081241464 2 1: GGA RPBE 0 2 Ex -1.565874783 -1.647116247 0.081241464 2 -1: GGA RPBE 0 3 Ex 0.266449096 0.256089058 0.010360039 2 +1: GGA RPBE 0 3 Ex 0.266449096 0.256089057 0.010360039 2 1: GGA RPBE 0 4 Ex -0.208722535 -0.222966963 0.014244428 2 1: GGA revPBE 0 1 Ex -1.694603776 -1.612351829 0.082251947 2 1: GGA revPBE 0 2 Ex -1.691281303 -1.773533250 0.082251947 2 @@ -7131,7 +7173,7 @@ 1: GGA LYP 0 1 Ec -0.139434753 -0.114709769 0.024724985 2 1: GGA LYP 0 2 Ex -1.449325151 -1.655150772 0.205825620 2 1: GGA LYP 0 2 Ec -0.141588841 -0.166313825 0.024724985 2 -1: GGA LYP 0 3 Ex 0.361430242 0.420298212 0.058867969 2 +1: GGA LYP 0 3 Ex 0.361430242 0.420298212 0.058867970 2 1: GGA LYP 0 3 Ec -0.109608214 -0.124514999 0.014906785 2 1: GGA LYP 0 4 Ex -0.283125885 -0.210558624 0.072567261 2 1: GGA LYP 0 4 Ec 0.085861444 0.066521728 0.019339716 2 @@ -7150,25 +7192,25 @@ 1: GGA PBEGcGxLO 0 1 Ex -1.563288376 -1.516464847 0.046823529 2 1: GGA PBEGcGxLO 0 2 Ex -1.557577244 -1.604400773 0.046823529 2 1: GGA PBEGcGxLO 0 3 Ex 0.290604273 0.285564954 0.005039319 2 -1: GGA PBEGcGxLO 0 4 Ex -0.227644459 -0.234664873 0.007020415 2 +1: GGA PBEGcGxLO 0 4 Ex -0.227644459 -0.234664873 0.007020414 2 1: GGA PBEGcGxHEG 0 1 Ex -1.488463997 -1.443100181 0.045363815 2 1: GGA PBEGcGxHEG 0 2 Ex -1.481574703 -1.526938519 0.045363816 2 -1: GGA PBEGcGxHEG 0 3 Ex 0.350553599 0.345214576 0.005339024 2 +1: GGA PBEGcGxHEG 0 3 Ex 0.350553599 0.345214575 0.005339024 2 1: GGA PBEGcGxHEG 0 4 Ex -0.274605682 -0.281990380 0.007384699 2 1: GGA PBESOL 0 1 Ex -1.563288376 -1.516464847 0.046823529 2 1: GGA PBESOL 0 2 Ex -1.557577244 -1.604400773 0.046823529 2 1: GGA PBESOL 0 3 Ex 0.290604273 0.285564954 0.005039319 2 -1: GGA PBESOL 0 4 Ex -0.227644459 -0.234664873 0.007020415 2 +1: GGA PBESOL 0 4 Ex -0.227644459 -0.234664873 0.007020414 2 1: GGA AM05 0 1 Ex -1.392736680 -1.309486447 0.083250234 2 1: GGA AM05 0 1 Ec -0.139034961 -0.143068694 0.004033733 2 -1: GGA AM05 0 2 Ex -1.383923742 -1.467173974 0.083250233 2 +1: GGA AM05 0 2 Ex -1.383923742 -1.467173975 0.083250233 2 1: GGA AM05 0 2 Ec -0.140370177 -0.136336444 0.004033733 2 -1: GGA AM05 0 3 Ex 0.448436040 0.493979189 0.045543149 2 +1: GGA AM05 0 3 Ex 0.448436040 0.493979190 0.045543150 2 1: GGA AM05 0 3 Ec -0.067940905 -0.067427827 0.000513078 2 1: GGA AM05 0 4 Ex -0.351281757 -0.294186990 0.057094767 2 1: GGA AM05 0 4 Ec 0.053221415 0.053926994 0.000705579 2 1: GGA PW86 0 1 Ex -1.541164740 -1.414077265 0.127087476 2 -1: GGA PW86 0 2 Ex -1.535813682 -1.662901158 0.127087477 2 +1: GGA PW86 0 2 Ex -1.535813682 -1.662901159 0.127087477 2 1: GGA PW86 0 3 Ex 0.272282346 0.281786476 0.009504130 2 1: GGA PW86 0 4 Ex -0.213292002 -0.202753503 0.010538500 2 1: GGA B88 0 1 Ex -1.454230910 -1.248539025 0.205691886 2 @@ -7180,7 +7222,7 @@ 1: GGA C09 0 3 Ex 0.166817114 0.162887973 0.003929141 2 1: GGA C09 0 4 Ex -0.130675957 -0.136139675 0.005463718 2 1: GGA BH 0 1 Ex -1.572475249 -1.501445006 0.071030243 2 -1: GGA BH 0 2 Ex -1.566821417 -1.637851662 0.071030244 2 +1: GGA BH 0 2 Ex -1.566821417 -1.637851661 0.071030244 2 1: GGA BH 0 3 Ex 0.287688578 0.303454248 0.015765671 2 1: GGA BH 0 4 Ex -0.225360453 -0.206125473 0.019234980 2 1: @@ -7191,7 +7233,7 @@ 1: 4 0.031641448 -0.479932590 0.012004366 0.111545588 1: GGA PW91 0 1 Ex -0.572655443 -0.542108600 0.030546843 2 1: GGA PW91 0 2 Ex -0.574849560 -0.605396412 0.030546852 2 -1: GGA PW91 0 3 Ex 0.001914012 0.012570069 0.010656057 2 +1: GGA PW91 0 3 Ex 0.001914012 0.012570070 0.010656058 2 1: GGA PW91 0 4 Ex 0.034208292 0.032632440 0.001575852 2 1: GGA PBE 0 1 Ex -0.594957727 -0.586087429 0.008870298 2 1: GGA PBE 0 2 Ex -0.597225773 -0.606096081 0.008870307 2 @@ -7203,14 +7245,14 @@ 1: GGA RPBE 0 4 Ex 0.068072857 0.061207147 0.006865709 2 1: GGA revPBE 0 1 Ex -0.626639076 -0.614000738 0.012638338 2 1: GGA revPBE 0 2 Ex -0.634915070 -0.647553418 0.012638348 2 -1: GGA revPBE 0 3 Ex 0.007219464 0.131153205 0.123933742 2 +1: GGA revPBE 0 3 Ex 0.007219464 0.131153204 0.123933740 2 1: GGA revPBE 0 4 Ex 0.129030309 0.121690705 0.007339605 2 1: GGA LYP 0 1 Ex -0.475486773 -0.508548978 0.033062204 2 1: GGA LYP 0 1 Ec -0.367878028 -0.292172905 0.075705123 2 1: GGA LYP 0 2 Ex -0.474782012 -0.441719808 0.033062204 2 1: GGA LYP 0 2 Ec -0.382796704 -0.458501826 0.075705123 2 1: GGA LYP 0 3 Ex -0.000614790 0.293534203 0.294148992 2 -1: GGA LYP 0 3 Ec 0.013014129 -0.109958333 0.122972462 2 +1: GGA LYP 0 3 Ec 0.013014129 -0.109958334 0.122972462 2 1: GGA LYP 0 4 Ex -0.010987867 -0.026385697 0.015397830 2 1: GGA LYP 0 4 Ec 0.232595809 0.237048466 0.004452657 2 1: GGA WC 0 1 Ex -0.561091428 -0.551373767 0.009717661 2 @@ -7223,19 +7265,19 @@ 1: GGA PBEJsJrLO 0 4 Ex 0.048507973 0.043731443 0.004776529 2 1: GGA PBEJsJrHEG 0 1 Ex -0.553178455 -0.547087252 0.006091203 2 1: GGA PBEJsJrHEG 0 2 Ex -0.552824510 -0.558915721 0.006091212 2 -1: GGA PBEJsJrHEG 0 3 Ex -0.000308760 0.055289795 0.055598555 2 +1: GGA PBEJsJrHEG 0 3 Ex -0.000308760 0.055289793 0.055598553 2 1: GGA PBEJsJrHEG 0 4 Ex -0.005518330 -0.008824500 0.003306170 2 1: GGA PBEGcGxLO 0 1 Ex -0.561313320 -0.553585818 0.007727503 2 1: GGA PBEGcGxLO 0 2 Ex -0.564618918 -0.572346430 0.007727512 2 -1: GGA PBEGcGxLO 0 3 Ex 0.002883599 0.081318781 0.078435182 2 +1: GGA PBEGcGxLO 0 3 Ex 0.002883599 0.081318783 0.078435184 2 1: GGA PBEGcGxLO 0 4 Ex 0.051537297 0.046900903 0.004636394 2 1: GGA PBEGcGxHEG 0 1 Ex -0.543739564 -0.537782236 0.005957329 2 1: GGA PBEGcGxHEG 0 2 Ex -0.543757506 -0.549714843 0.005957337 2 -1: GGA PBEGcGxHEG 0 3 Ex 0.000015652 0.055895292 0.055879641 2 +1: GGA PBEGcGxHEG 0 3 Ex 0.000015652 0.055895290 0.055879639 2 1: GGA PBEGcGxHEG 0 4 Ex 0.000279735 -0.003037869 0.003317604 2 1: GGA PBESOL 0 1 Ex -0.561313320 -0.553585818 0.007727503 2 1: GGA PBESOL 0 2 Ex -0.564618918 -0.572346430 0.007727512 2 -1: GGA PBESOL 0 3 Ex 0.002883599 0.081318781 0.078435182 2 +1: GGA PBESOL 0 3 Ex 0.002883599 0.081318783 0.078435184 2 1: GGA PBESOL 0 4 Ex 0.051537297 0.046900903 0.004636394 2 1: GGA AM05 0 1 Ex -0.422685231 -0.445743637 0.023058406 2 1: GGA AM05 0 1 Ec -0.055842547 -0.055920354 0.000077807 2 @@ -7250,16 +7292,16 @@ 1: GGA PW86 0 3 Ex -0.000173680 0.136526980 0.136700659 2 1: GGA PW86 0 4 Ex -0.003104099 -0.010540360 0.007436261 2 1: GGA B88 0 1 Ex -0.475413529 -0.508474978 0.033061449 2 -1: GGA B88 0 2 Ex -0.474710141 -0.441648701 0.033061440 2 +1: GGA B88 0 2 Ex -0.474710141 -0.441648702 0.033061440 2 1: GGA B88 0 3 Ex -0.000613592 0.293515295 0.294128887 2 1: GGA B88 0 4 Ex -0.010966466 -0.026363187 0.015396722 2 1: GGA C09 0 1 Ex -0.576788378 -0.567133554 0.009654825 2 1: GGA C09 0 2 Ex -0.586650773 -0.596305607 0.009654833 2 -1: GGA C09 0 3 Ex 0.008603342 0.126056246 0.117452904 2 +1: GGA C09 0 3 Ex 0.008603342 0.126056248 0.117452906 2 1: GGA C09 0 4 Ex 0.153763764 0.146882453 0.006881311 2 1: GGA BH 0 1 Ex -0.478033466 -0.476802518 0.001230949 2 1: GGA BH 0 2 Ex -0.484692591 -0.485923548 0.001230957 2 -1: GGA BH 0 3 Ex 0.005809007 0.198044611 0.192235604 2 +1: GGA BH 0 3 Ex 0.005809007 0.198044613 0.192235606 2 1: GGA BH 0 4 Ex 0.103821839 0.093026463 0.010795376 2 1: 1: iSpin dens gradDens @@ -7268,12 +7310,12 @@ 1: 3 -0.027660812 0.951708977 1.479485973 -0.125782549 1: 4 0.033508171 0.983860416 -0.763431919 1.079875999 1: GGA PW91 0 1 Ex -1.282748097 -1.286847007 0.004098909 2 -1: GGA PW91 0 2 Ex -0.837131210 -0.833032335 0.004098876 2 +1: GGA PW91 0 2 Ex -0.837131210 -0.833032335 0.004098875 2 1: GGA PW91 0 3 Ex -0.087932779 0.095652966 0.183585745 2 1: GGA PW91 0 4 Ex 0.106521333 0.249496840 0.142975507 2 1: GGA PBE 0 1 Ex -0.934200352 -0.980242892 0.046042540 2 1: GGA PBE 0 2 Ex -0.836207464 -0.790164959 0.046042506 2 -1: GGA PBE 0 3 Ex -0.019336760 0.115116369 0.134453129 2 +1: GGA PBE 0 3 Ex -0.019336760 0.115116369 0.134453130 2 1: GGA PBE 0 4 Ex 0.023424456 0.038108643 0.014684187 2 1: GGA RPBE 0 1 Ex -1.090962441 -1.142209097 0.051246655 2 1: GGA RPBE 0 2 Ex -0.787226895 -0.735980277 0.051246619 2 @@ -7283,7 +7325,7 @@ 1: GGA revPBE 0 2 Ex -0.760388759 -0.685001086 0.075387673 2 1: GGA revPBE 0 3 Ex -0.044741642 0.149338961 0.194080602 2 1: GGA revPBE 0 4 Ex 0.054199803 0.056725475 0.002525671 2 -1: GGA LYP 0 1 Ex -0.626231462 -0.754516952 0.128285489 2 +1: GGA LYP 0 1 Ex -0.626231462 -0.754516952 0.128285490 2 1: GGA LYP 0 1 Ec -0.467106048 -0.446864498 0.020241550 2 1: GGA LYP 0 2 Ex -0.716882256 -0.588596767 0.128285489 2 1: GGA LYP 0 2 Ec -0.109460549 -0.129702099 0.020241550 2 @@ -7291,17 +7333,17 @@ 1: GGA LYP 0 3 Ec -0.070573543 0.062053322 0.132626865 2 1: GGA LYP 0 4 Ex -0.021669384 -0.172167957 0.150498573 2 1: GGA LYP 0 4 Ec 0.085492441 0.237314022 0.151821581 2 -1: GGA WC 0 1 Ex -0.912652086 -0.962270607 0.049618521 2 +1: GGA WC 0 1 Ex -0.912652086 -0.962270608 0.049618521 2 1: GGA WC 0 2 Ex -0.757139784 -0.707521296 0.049618488 2 1: GGA WC 0 3 Ex -0.030686963 0.114220262 0.144907225 2 1: GGA WC 0 4 Ex 0.037174035 0.053008215 0.015834180 2 1: GGA PBEJsJrLO 0 1 Ex -0.875592284 -0.924048708 0.048456423 2 1: GGA PBEJsJrLO 0 2 Ex -0.784621491 -0.736165101 0.048456391 2 1: GGA PBEJsJrLO 0 3 Ex -0.017951103 0.109575591 0.127526694 2 -1: GGA PBEJsJrLO 0 4 Ex 0.021745877 0.025663258 0.003917381 2 +1: GGA PBEJsJrLO 0 4 Ex 0.021745877 0.025663258 0.003917380 2 1: GGA PBEJsJrHEG 0 1 Ex -0.842775352 -0.874361020 0.031585668 2 -1: GGA PBEJsJrHEG 0 2 Ex -0.828313140 -0.796727502 0.031585637 2 -1: GGA PBEJsJrHEG 0 3 Ex -0.002853802 0.089471339 0.092325141 2 +1: GGA PBEJsJrHEG 0 2 Ex -0.828313140 -0.796727503 0.031585637 2 +1: GGA PBEJsJrHEG 0 3 Ex -0.002853802 0.089471338 0.092325141 2 1: GGA PBEJsJrHEG 0 4 Ex 0.003457082 0.013603975 0.010146893 2 1: GGA PBEGcGxLO 0 1 Ex -0.840778945 -0.889758086 0.048979141 2 1: GGA PBEGcGxLO 0 2 Ex -0.765485994 -0.716506885 0.048979109 2 @@ -7310,7 +7352,7 @@ 1: GGA PBEGcGxHEG 0 1 Ex -0.821408346 -0.854071884 0.032663538 2 1: GGA PBEGcGxHEG 0 2 Ex -0.807007858 -0.774344350 0.032663508 2 1: GGA PBEGcGxHEG 0 3 Ex -0.002841622 0.087759568 0.090601191 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.003442327 0.009911548 0.006469220 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.003442327 0.009911549 0.006469221 2 1: GGA PBESOL 0 1 Ex -0.840778945 -0.889758086 0.048979141 2 1: GGA PBESOL 0 2 Ex -0.765485994 -0.716506885 0.048979109 2 1: GGA PBESOL 0 3 Ex -0.014857423 0.105007967 0.119865390 2 @@ -7327,12 +7369,12 @@ 1: GGA PW86 0 2 Ex -0.857420681 -0.789785167 0.067635514 2 1: GGA PW86 0 3 Ex 0.008347089 0.119267513 0.110920424 2 1: GGA PW86 0 4 Ex -0.010111622 -0.060019197 0.049907575 2 -1: GGA B88 0 1 Ex -0.626043174 -0.754306433 0.128263259 2 +1: GGA B88 0 1 Ex -0.626043174 -0.754306434 0.128263260 2 1: GGA B88 0 2 Ex -0.716579449 -0.588316227 0.128263222 2 -1: GGA B88 0 3 Ex 0.017865360 0.160569203 0.142703843 2 +1: GGA B88 0 3 Ex 0.017865360 0.160569203 0.142703842 2 1: GGA B88 0 4 Ex -0.021642009 -0.172126251 0.150484242 2 1: GGA C09 0 1 Ex -0.811889705 -0.899275960 0.087386255 2 -1: GGA C09 0 2 Ex -0.656061621 -0.568675400 0.087386222 2 +1: GGA C09 0 2 Ex -0.656061621 -0.568675399 0.087386222 2 1: GGA C09 0 3 Ex -0.030749276 0.122651509 0.153400785 2 1: GGA C09 0 4 Ex 0.037249520 -0.018902891 0.056152411 2 1: GGA BH 0 1 Ex -0.816503591 -0.907222113 0.090718521 2 @@ -7350,7 +7392,7 @@ 1: GGA PW91 0 3 Ex -0.251581170 -0.215808868 0.035772302 2 1: GGA PW91 0 4 Ex -0.006004419 -0.041629750 0.035625331 2 1: GGA PBE 0 1 Ex -0.925102872 -0.816971068 0.108131804 2 -1: GGA PBE 0 2 Ex -0.942065110 -1.050196926 0.108131816 2 +1: GGA PBE 0 2 Ex -0.942065110 -1.050196926 0.108131817 2 1: GGA PBE 0 3 Ex -0.022180561 0.018620793 0.040801354 2 1: GGA PBE 0 4 Ex -0.000529377 0.022293847 0.022823224 2 1: GGA RPBE 0 1 Ex -0.951896190 -0.828093949 0.123802241 2 @@ -7367,46 +7409,46 @@ 1: GGA LYP 0 2 Ec -0.122366862 -0.169566306 0.047199443 2 1: GGA LYP 0 3 Ex 0.136742788 0.181412473 0.044669686 2 1: GGA LYP 0 3 Ec -0.057694964 -0.039067770 0.018627194 2 -1: GGA LYP 0 4 Ex 0.003263603 0.094875325 0.091611722 2 +1: GGA LYP 0 4 Ex 0.003263603 0.094875321 0.091611718 2 1: GGA LYP 0 4 Ec -0.001376990 -0.025664973 0.024287983 2 1: GGA WC 0 1 Ex -0.946961696 -0.867716528 0.079245168 2 1: GGA WC 0 2 Ex -0.947966270 -1.027211451 0.079245180 2 1: GGA WC 0 3 Ex -0.001313625 0.028537283 0.029850908 2 1: GGA WC 0 4 Ex -0.000031352 0.018817458 0.018848810 2 1: GGA PBEJsJrLO 0 1 Ex -0.920759799 -0.837671690 0.083088108 2 -1: GGA PBEJsJrLO 0 2 Ex -0.915132243 -0.998220363 0.083088121 2 +1: GGA PBEJsJrLO 0 2 Ex -0.915132243 -0.998220364 0.083088121 2 1: GGA PBEJsJrLO 0 3 Ex 0.007358837 0.038613761 0.031254924 2 1: GGA PBEJsJrLO 0 4 Ex 0.000175631 0.021764591 0.021588960 2 1: GGA PBEJsJrHEG 0 1 Ex -0.907686899 -0.833241767 0.074445131 2 1: GGA PBEJsJrHEG 0 2 Ex -0.875935372 -0.950380516 0.074445144 2 1: GGA PBEJsJrHEG 0 3 Ex 0.041519678 0.069610767 0.028091089 2 -1: GGA PBEJsJrHEG 0 4 Ex 0.000990939 0.016673915 0.015682976 2 +1: GGA PBEJsJrHEG 0 4 Ex 0.000990939 0.016673919 0.015682980 2 1: GGA PBEGcGxLO 0 1 Ex -0.916989280 -0.845692589 0.071296691 2 -1: GGA PBEGcGxLO 0 2 Ex -0.897408251 -0.968704953 0.071296703 2 +1: GGA PBEGcGxLO 0 2 Ex -0.897408251 -0.968704954 0.071296703 2 1: GGA PBEGcGxLO 0 3 Ex 0.025605006 0.052356779 0.026751773 2 1: GGA PBEGcGxLO 0 4 Ex 0.000611108 0.021969568 0.021358460 2 1: GGA PBEGcGxHEG 0 1 Ex -0.906283273 -0.841627099 0.064656174 2 1: GGA PBEGcGxHEG 0 2 Ex -0.866418285 -0.931074471 0.064656187 2 1: GGA PBEGcGxHEG 0 3 Ex 0.052129195 0.076490609 0.024361414 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.001244153 0.016369812 0.015125659 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.001244153 0.016369808 0.015125655 2 1: GGA PBESOL 0 1 Ex -0.916989280 -0.845692589 0.071296691 2 -1: GGA PBESOL 0 2 Ex -0.897408251 -0.968704953 0.071296703 2 +1: GGA PBESOL 0 2 Ex -0.897408251 -0.968704954 0.071296703 2 1: GGA PBESOL 0 3 Ex 0.025605006 0.052356779 0.026751773 2 1: GGA PBESOL 0 4 Ex 0.000611108 0.021969568 0.021358460 2 1: GGA AM05 0 1 Ex -0.817002719 -0.774664709 0.042338010 2 1: GGA AM05 0 1 Ec -0.068271117 -0.071719978 0.003448861 2 -1: GGA AM05 0 2 Ex -0.665975106 -0.708313117 0.042338010 2 +1: GGA AM05 0 2 Ex -0.665975106 -0.708313116 0.042338010 2 1: GGA AM05 0 2 Ec -0.085751434 -0.082302573 0.003448861 2 1: GGA AM05 0 3 Ex 0.197490282 0.212341487 0.014851205 2 1: GGA AM05 0 3 Ec -0.022858023 -0.024164269 0.001306246 2 -1: GGA AM05 0 4 Ex 0.004713447 0.060752191 0.056038744 2 -1: GGA AM05 0 4 Ec -0.000545546 -0.001068694 0.000523147 2 +1: GGA AM05 0 4 Ex 0.004713447 0.060752213 0.056038766 2 +1: GGA AM05 0 4 Ec -0.000545546 -0.001068694 0.000523148 2 1: GGA PW86 0 1 Ex -0.867165554 -0.730590504 0.136575050 2 1: GGA PW86 0 2 Ex -0.840730628 -0.977305691 0.136575063 2 1: GGA PW86 0 3 Ex 0.034567461 0.085591517 0.051024055 2 1: GGA PW86 0 4 Ex 0.000825012 0.051011164 0.050186152 2 1: GGA B88 0 1 Ex -0.823894653 -0.701389689 0.122504963 2 -1: GGA B88 0 2 Ex -0.719444144 -0.841949120 0.122504975 2 +1: GGA B88 0 2 Ex -0.719444144 -0.841949119 0.122504975 2 1: GGA B88 0 3 Ex 0.136584032 0.181239809 0.044655778 2 1: GGA B88 0 4 Ex 0.003259814 0.094856679 0.091596866 2 1: GGA C09 0 1 Ex -0.969102772 -0.905476469 0.063626303 2 @@ -7425,26 +7467,26 @@ 1: 4 0.340962834 -7.929855895 8.075996085 -6.611140850 1: GGA PW91 0 1 Ex -1.304322761 -1.369162813 0.064840053 2 1: GGA PW91 0 2 Ex -1.281433304 -1.216593238 0.064840066 2 -1: GGA PW91 0 3 Ex -0.001682343 0.092948668 0.094631011 2 -1: GGA PW91 0 4 Ex 0.063426060 0.054236222 0.009189838 2 -1: GGA PBE 0 1 Ex -1.271512500 -1.334738663 0.063226162 2 +1: GGA PW91 0 3 Ex -0.001682343 0.092948683 0.094631025 2 +1: GGA PW91 0 4 Ex 0.063426060 0.054236223 0.009189837 2 +1: GGA PBE 0 1 Ex -1.271512500 -1.334738662 0.063226162 2 1: GGA PBE 0 2 Ex -1.261783112 -1.198556935 0.063226176 2 -1: GGA PBE 0 3 Ex -0.000715096 0.093445845 0.094160941 2 +1: GGA PBE 0 3 Ex -0.000715096 0.093445830 0.094160926 2 1: GGA PBE 0 4 Ex 0.026959871 0.018048779 0.008911092 2 1: GGA RPBE 0 1 Ex -1.332838794 -1.422903145 0.090064351 2 1: GGA RPBE 0 2 Ex -1.267266661 -1.177202295 0.090064366 2 1: GGA RPBE 0 3 Ex -0.004819459 0.122533441 0.127352900 2 -1: GGA RPBE 0 4 Ex 0.181698592 0.168825161 0.012873431 2 -1: GGA revPBE 0 1 Ex -1.193757876 -1.277640137 0.083882261 2 +1: GGA RPBE 0 4 Ex 0.181698592 0.168825160 0.012873432 2 +1: GGA revPBE 0 1 Ex -1.193757876 -1.277640138 0.083882262 2 1: GGA revPBE 0 2 Ex -1.175093968 -1.091211692 0.083882276 2 -1: GGA revPBE 0 3 Ex -0.001371771 0.130216718 0.131588489 2 +1: GGA revPBE 0 3 Ex -0.001371771 0.130216733 0.131588504 2 1: GGA revPBE 0 4 Ex 0.051717180 0.040071605 0.011645576 2 1: GGA LYP 0 1 Ex -1.032433998 -1.103025668 0.070591670 2 1: GGA LYP 0 1 Ec 0.003845655 -0.019969190 0.023814845 2 1: GGA LYP 0 2 Ex -1.076909875 -1.006318205 0.070591670 2 1: GGA LYP 0 2 Ec -0.020361861 0.003452984 0.023814845 2 -1: GGA LYP 0 3 Ex 0.003268914 0.131050199 0.127781285 2 -1: GGA LYP 0 3 Ec 0.001779218 0.022007828 0.020228609 2 +1: GGA LYP 0 3 Ex 0.003268914 0.131050207 0.127781292 2 +1: GGA LYP 0 3 Ec 0.001779218 0.022007829 0.020228610 2 1: GGA LYP 0 4 Ex -0.123241443 -0.132589817 0.009348374 2 1: GGA LYP 0 4 Ec -0.067078367 -0.070839013 0.003760646 2 1: GGA WC 0 1 Ex -1.195210398 -1.248638198 0.053427801 2 @@ -7454,46 +7496,46 @@ 1: GGA PBEJsJrLO 0 1 Ex -1.190705518 -1.246446165 0.055740647 2 1: GGA PBEJsJrLO 0 2 Ex -1.195467419 -1.139726758 0.055740660 2 1: GGA PBEJsJrLO 0 3 Ex 0.000349993 0.087036297 0.086686304 2 -1: GGA PBEJsJrLO 0 4 Ex -0.013195097 -0.020953749 0.007758652 2 +1: GGA PBEJsJrLO 0 4 Ex -0.013195097 -0.020953749 0.007758651 2 1: GGA PBEJsJrHEG 0 1 Ex -1.234138684 -1.277592355 0.043453671 2 1: GGA PBEJsJrHEG 0 2 Ex -1.244891579 -1.201437895 0.043453684 2 1: GGA PBEJsJrHEG 0 3 Ex 0.000790323 0.065477520 0.064687198 2 1: GGA PBEJsJrHEG 0 4 Ex -0.029795981 -0.035921060 0.006125079 2 1: GGA PBEGcGxLO 0 1 Ex -1.154010013 -1.204700833 0.050690821 2 1: GGA PBEGcGxLO 0 2 Ex -1.168280903 -1.117590069 0.050690833 2 -1: GGA PBEGcGxLO 0 3 Ex 0.001048890 0.082123093 0.081074203 2 +1: GGA PBEGcGxLO 0 3 Ex 0.001048890 0.082123086 0.081074196 2 1: GGA PBEGcGxLO 0 4 Ex -0.039544247 -0.046540555 0.006996308 2 -1: GGA PBEGcGxHEG 0 1 Ex -1.202295745 -1.243192405 0.040896659 2 +1: GGA PBEGcGxHEG 0 1 Ex -1.202295745 -1.243192405 0.040896660 2 1: GGA PBEGcGxHEG 0 2 Ex -1.218034293 -1.177137621 0.040896672 2 -1: GGA PBEGcGxHEG 0 3 Ex 0.001156761 0.063412689 0.062255928 2 +1: GGA PBEGcGxHEG 0 3 Ex 0.001156761 0.063412681 0.062255920 2 1: GGA PBEGcGxHEG 0 4 Ex -0.043611086 -0.049339261 0.005728175 2 1: GGA PBESOL 0 1 Ex -1.154010013 -1.204700833 0.050690821 2 1: GGA PBESOL 0 2 Ex -1.168280903 -1.117590069 0.050690833 2 -1: GGA PBESOL 0 3 Ex 0.001048890 0.082123093 0.081074203 2 +1: GGA PBESOL 0 3 Ex 0.001048890 0.082123086 0.081074196 2 1: GGA PBESOL 0 4 Ex -0.039544247 -0.046540555 0.006996308 2 1: GGA AM05 0 1 Ex -0.965185291 -1.002404029 0.037218738 2 1: GGA AM05 0 1 Ec -0.078227595 -0.077684459 0.000543136 2 1: GGA AM05 0 2 Ex -1.023600536 -0.986381799 0.037218737 2 1: GGA AM05 0 2 Ec -0.073118779 -0.073661915 0.000543136 2 -1: GGA AM05 0 3 Ex 0.004293438 0.076561235 0.072267797 2 -1: GGA AM05 0 3 Ec -0.000375491 -0.001119518 0.000744027 2 +1: GGA AM05 0 3 Ex 0.004293438 0.076561213 0.072267774 2 +1: GGA AM05 0 3 Ec -0.000375491 -0.001119517 0.000744026 2 1: GGA AM05 0 4 Ex -0.161867052 -0.166666013 0.004798961 2 1: GGA AM05 0 4 Ec 0.014156388 0.014234658 0.000078270 2 1: GGA PW86 0 1 Ex -1.246623097 -1.304164167 0.057541070 2 1: GGA PW86 0 2 Ex -1.268154072 -1.210612988 0.057541084 2 -1: GGA PW86 0 3 Ex 0.001582496 0.094571091 0.092988595 2 +1: GGA PW86 0 3 Ex 0.001582496 0.094571061 0.092988565 2 1: GGA PW86 0 4 Ex -0.059661743 -0.067578102 0.007916359 2 -1: GGA B88 0 1 Ex -1.031509566 -1.102056414 0.070546848 2 +1: GGA B88 0 1 Ex -1.031509566 -1.102056413 0.070546848 2 1: GGA B88 0 2 Ex -1.075875340 -1.005328478 0.070546862 2 -1: GGA B88 0 3 Ex 0.003260822 0.130971402 0.127710580 2 -1: GGA B88 0 4 Ex -0.122936351 -0.132278515 0.009342164 2 +1: GGA B88 0 3 Ex 0.003260822 0.130971409 0.127710587 2 +1: GGA B88 0 4 Ex -0.122936351 -0.132278515 0.009342165 2 1: GGA C09 0 1 Ex -0.928118103 -0.984066915 0.055948812 2 1: GGA C09 0 2 Ex -0.986045431 -0.930096606 0.055948825 2 -1: GGA C09 0 3 Ex 0.004257577 0.112444371 0.108186794 2 +1: GGA C09 0 3 Ex 0.004257577 0.112444364 0.108186786 2 1: GGA C09 0 4 Ex -0.160515047 -0.167740970 0.007225923 2 -1: GGA BH 0 1 Ex -1.118338015 -1.190130952 0.071792937 2 +1: GGA BH 0 1 Ex -1.118338015 -1.190130951 0.071792936 2 1: GGA BH 0 2 Ex -1.094510288 -1.022717337 0.071792950 2 -1: GGA BH 0 3 Ex -0.001751304 0.111257002 0.113008306 2 +1: GGA BH 0 3 Ex -0.001751304 0.111257009 0.113008314 2 1: GGA BH 0 4 Ex 0.066025983 0.056069001 0.009956982 2 1: 1: iSpin dens gradDens @@ -7502,22 +7544,22 @@ 1: 3 -0.033015122 -0.265474264 -0.753319560 -0.913559175 1: 4 -0.063827829 -1.575045342 0.586482526 -1.328009843 1: GGA PW91 0 1 Ex -1.087148009 -1.127133194 0.039985185 2 -1: GGA PW91 0 2 Ex -1.024903406 -0.984918237 0.039985169 2 +1: GGA PW91 0 2 Ex -1.024903406 -0.984918236 0.039985170 2 1: GGA PW91 0 3 Ex -0.125234012 -0.042138951 0.083095061 2 -1: GGA PW91 0 4 Ex -0.242113752 -0.279955055 0.037841304 2 +1: GGA PW91 0 4 Ex -0.242113752 -0.279955055 0.037841303 2 1: GGA PBE 0 1 Ex -0.883048316 -0.886042076 0.002993760 2 1: GGA PBE 0 2 Ex -0.868614922 -0.865621179 0.002993744 2 1: GGA PBE 0 3 Ex -0.029039494 -0.025780314 0.003259180 2 1: GGA PBE 0 4 Ex -0.056141785 -0.057442786 0.001301002 2 1: GGA RPBE 0 1 Ex -0.950922819 -0.967448027 0.016525208 2 -1: GGA RPBE 0 2 Ex -0.910149505 -0.893624314 0.016525191 2 -1: GGA RPBE 0 3 Ex -0.082034513 -0.050956381 0.031078133 2 -1: GGA RPBE 0 4 Ex -0.158596563 -0.172547607 0.013951045 2 +1: GGA RPBE 0 2 Ex -0.910149505 -0.893624315 0.016525191 2 +1: GGA RPBE 0 3 Ex -0.082034513 -0.050956381 0.031078132 2 +1: GGA RPBE 0 4 Ex -0.158596563 -0.172547608 0.013951045 2 1: GGA revPBE 0 1 Ex -0.882779123 -0.882134671 0.000644452 2 1: GGA revPBE 0 2 Ex -0.850930589 -0.851575059 0.000644470 2 1: GGA revPBE 0 3 Ex -0.064078163 -0.070313264 0.006235101 2 1: GGA revPBE 0 4 Ex -0.123881717 -0.120739446 0.003142271 2 -1: GGA LYP 0 1 Ex -0.655157397 -0.611503938 0.043653460 2 +1: GGA LYP 0 1 Ex -0.655157397 -0.611503937 0.043653460 2 1: GGA LYP 0 1 Ec -0.099147912 -0.141401045 0.042253134 2 1: GGA LYP 0 2 Ex -0.665350446 -0.709003905 0.043653459 2 1: GGA LYP 0 2 Ec -0.098220460 -0.055967326 0.042253134 2 @@ -7531,35 +7573,35 @@ 1: GGA WC 0 4 Ex -0.088034014 -0.089688149 0.001654135 2 1: GGA PBEJsJrLO 0 1 Ex -0.827647515 -0.827829578 0.000182064 2 1: GGA PBEJsJrLO 0 2 Ex -0.813846207 -0.813664159 0.000182048 2 -1: GGA PBEJsJrLO 0 3 Ex -0.027767759 -0.030531955 0.002764197 2 +1: GGA PBEJsJrLO 0 3 Ex -0.027767759 -0.030531956 0.002764197 2 1: GGA PBEJsJrLO 0 4 Ex -0.053683150 -0.052229969 0.001453181 2 1: GGA PBEJsJrHEG 0 1 Ex -0.826469000 -0.828541452 0.002072452 2 1: GGA PBEJsJrHEG 0 2 Ex -0.822995631 -0.820923193 0.002072438 2 -1: GGA PBEJsJrHEG 0 3 Ex -0.006988300 -0.004713432 0.002274868 2 -1: GGA PBEJsJrHEG 0 4 Ex -0.013510416 -0.014420707 0.000910291 2 -1: GGA PBEGcGxLO 0 1 Ex -0.799557710 -0.797796311 0.001761399 2 -1: GGA PBEGcGxLO 0 2 Ex -0.787661753 -0.789423167 0.001761414 2 +1: GGA PBEJsJrHEG 0 3 Ex -0.006988300 -0.004713431 0.002274869 2 +1: GGA PBEJsJrHEG 0 4 Ex -0.013510416 -0.014420707 0.000910292 2 +1: GGA PBEGcGxLO 0 1 Ex -0.799557710 -0.797796312 0.001761398 2 +1: GGA PBEGcGxLO 0 2 Ex -0.787661753 -0.789423167 0.001761413 2 1: GGA PBEGcGxLO 0 3 Ex -0.023934258 -0.030784633 0.006850376 2 1: GGA PBEGcGxLO 0 4 Ex -0.046271878 -0.042954930 0.003316949 2 1: GGA PBEGcGxHEG 0 1 Ex -0.805229369 -0.806341797 0.001112428 2 1: GGA PBEGcGxHEG 0 2 Ex -0.801657253 -0.800544840 0.001112414 2 1: GGA PBEGcGxHEG 0 3 Ex -0.007186975 -0.006985762 0.000201213 2 1: GGA PBEGcGxHEG 0 4 Ex -0.013894512 -0.013855604 0.000038907 2 -1: GGA PBESOL 0 1 Ex -0.799557710 -0.797796311 0.001761399 2 -1: GGA PBESOL 0 2 Ex -0.787661753 -0.789423167 0.001761414 2 +1: GGA PBESOL 0 1 Ex -0.799557710 -0.797796312 0.001761398 2 +1: GGA PBESOL 0 2 Ex -0.787661753 -0.789423167 0.001761413 2 1: GGA PBESOL 0 3 Ex -0.023934258 -0.030784633 0.006850376 2 1: GGA PBESOL 0 4 Ex -0.046271878 -0.042954930 0.003316949 2 1: GGA AM05 0 1 Ex -0.589396566 -0.558751521 0.030645045 2 1: GGA AM05 0 1 Ec -0.063659891 -0.063607577 0.000052314 2 -1: GGA AM05 0 2 Ex -0.605282648 -0.635927694 0.030645046 2 -1: GGA AM05 0 2 Ec -0.060950363 -0.061002678 0.000052314 2 +1: GGA AM05 0 2 Ex -0.605282648 -0.635927694 0.030645045 2 +1: GGA AM05 0 2 Ec -0.060950363 -0.061002677 0.000052314 2 1: GGA AM05 0 3 Ex 0.031962254 -0.037283095 0.069245349 2 1: GGA AM05 0 3 Ec -0.005451476 -0.005541146 0.000089670 2 1: GGA AM05 0 4 Ex 0.061792329 0.093670437 0.031878108 2 1: GGA AM05 0 4 Ec -0.010539289 -0.010499631 0.000039657 2 1: GGA PW86 0 1 Ex -0.822706843 -0.807653625 0.015053218 2 1: GGA PW86 0 2 Ex -0.826614868 -0.841668103 0.015053235 2 -1: GGA PW86 0 3 Ex 0.007862812 -0.027890929 0.035753740 2 +1: GGA PW86 0 3 Ex 0.007862812 -0.027890928 0.035753740 2 1: GGA PW86 0 4 Ex 0.015201101 0.031759809 0.016558708 2 1: GGA B88 0 1 Ex -0.654932054 -0.611283055 0.043649000 2 1: GGA B88 0 2 Ex -0.665112161 -0.708761178 0.043649017 2 @@ -7606,7 +7648,7 @@ 1: GGA WC 0 1 Ex -0.504834309 -0.368339514 0.136494795 2 1: GGA WC 0 2 Ex -0.479641378 -0.616136167 0.136494789 2 1: GGA WC 0 3 Ex -0.048539560 -0.301540946 0.253001386 2 -1: GGA WC 0 4 Ex 0.063326058 -0.103449290 0.166775347 2 +1: GGA WC 0 4 Ex 0.063326058 -0.103449289 0.166775347 2 1: GGA PBEJsJrLO 0 1 Ex -0.508797994 -0.383808495 0.124989499 2 1: GGA PBEJsJrLO 0 2 Ex -0.486798282 -0.611787775 0.124989493 2 1: GGA PBEJsJrLO 0 3 Ex -0.042387143 -0.274780368 0.232393225 2 @@ -7627,7 +7669,7 @@ 1: GGA PBESOL 0 2 Ex -0.478992062 -0.598060125 0.119068063 2 1: GGA PBESOL 0 3 Ex -0.043034729 -0.265110347 0.222075618 2 1: GGA PBESOL 0 4 Ex 0.056144303 -0.090392804 0.146537106 2 -1: GGA AM05 0 1 Ex -0.363268796 -0.225198894 0.138069901 2 +1: GGA AM05 0 1 Ex -0.363268796 -0.225198894 0.138069902 2 1: GGA AM05 0 1 Ec -0.052941368 -0.054348129 0.001406761 2 1: GGA AM05 0 2 Ex -0.368568154 -0.506638055 0.138069901 2 1: GGA AM05 0 2 Ec -0.049173423 -0.047766662 0.001406761 2 @@ -7642,12 +7684,12 @@ 1: GGA B88 0 1 Ex -0.413806500 -0.186588682 0.227217818 2 1: GGA B88 0 2 Ex -0.410527592 -0.637745396 0.227217804 2 1: GGA B88 0 3 Ex -0.006317516 -0.534762723 0.528445207 2 -1: GGA B88 0 4 Ex 0.008242007 -0.351615520 0.359857527 2 +1: GGA B88 0 4 Ex 0.008242007 -0.351615520 0.359857526 2 1: GGA C09 0 1 Ex -0.540235424 -0.376628431 0.163606993 2 1: GGA C09 0 2 Ex -0.491425040 -0.655032025 0.163606986 2 1: GGA C09 0 3 Ex -0.094043626 -0.402636384 0.308592758 2 1: GGA C09 0 4 Ex 0.122691927 -0.081301322 0.203993249 2 -1: GGA BH 0 1 Ex -0.440072330 -0.214398400 0.225673930 2 +1: GGA BH 0 1 Ex -0.440072330 -0.214398400 0.225673931 2 1: GGA BH 0 2 Ex -0.405317648 -0.630991570 0.225673922 2 1: GGA BH 0 3 Ex -0.066962314 -0.517818959 0.450856645 2 1: GGA BH 0 4 Ex 0.087360895 -0.213331923 0.300692818 2 @@ -7663,7 +7705,7 @@ 1: GGA PW91 0 4 Ex -0.140256407 -0.285914603 0.145658197 2 1: GGA PBE 0 1 Ex -0.284541610 -0.274508720 0.010032889 2 1: GGA PBE 0 2 Ex -0.299546029 -0.309578904 0.010032875 2 -1: GGA PBE 0 3 Ex -0.005564592 -0.024996709 0.019432117 2 +1: GGA PBE 0 3 Ex -0.005564592 -0.024996709 0.019432118 2 1: GGA PBE 0 4 Ex -0.011567988 0.004286121 0.015854109 2 1: GGA RPBE 0 1 Ex -0.296174098 -0.296156751 0.000017347 2 1: GGA RPBE 0 2 Ex -0.326644146 -0.326661479 0.000017332 2 @@ -7678,8 +7720,8 @@ 1: GGA LYP 0 2 Ex -0.210758147 -0.252277607 0.041519460 2 1: GGA LYP 0 2 Ec -0.570169956 -0.862568370 0.292398414 2 1: GGA LYP 0 3 Ex 0.006671305 -0.096463282 0.103134587 2 -1: GGA LYP 0 3 Ec 0.201483225 -0.319253056 0.520736280 2 -1: GGA LYP 0 4 Ex 0.013868686 0.090406595 0.076537909 2 +1: GGA LYP 0 3 Ec 0.201483225 -0.319253056 0.520736281 2 +1: GGA LYP 0 4 Ex 0.013868686 0.090406595 0.076537908 2 1: GGA LYP 0 4 Ec 0.418854708 0.858976126 0.440121418 2 1: GGA WC 0 1 Ex -0.282735560 -0.272698231 0.010037329 2 1: GGA WC 0 2 Ex -0.297458540 -0.307495854 0.010037314 2 @@ -7691,7 +7733,7 @@ 1: GGA PBEJsJrLO 0 4 Ex -0.007283177 0.014078188 0.021361366 2 1: GGA PBEJsJrHEG 0 1 Ex -0.246846305 -0.239981620 0.006864685 2 1: GGA PBEJsJrHEG 0 2 Ex -0.262482443 -0.269347116 0.006864673 2 -1: GGA PBEJsJrHEG 0 3 Ex -0.005798873 -0.019094643 0.013295770 2 +1: GGA PBEJsJrHEG 0 3 Ex -0.005798873 -0.019094643 0.013295771 2 1: GGA PBEJsJrHEG 0 4 Ex -0.012055024 -0.001207381 0.010847644 2 1: GGA PBEGcGxLO 0 1 Ex -0.277006454 -0.261283616 0.015722839 2 1: GGA PBEGcGxLO 0 2 Ex -0.282862455 -0.298585279 0.015722824 2 @@ -7709,7 +7751,7 @@ 1: GGA AM05 0 1 Ec -0.036007586 -0.036070118 0.000062531 2 1: GGA AM05 0 2 Ex -0.176361593 -0.206339079 0.029977486 2 1: GGA AM05 0 2 Ec -0.030378249 -0.030315718 0.000062531 2 -1: GGA AM05 0 3 Ex 0.004858003 -0.068087742 0.072945745 2 +1: GGA AM05 0 3 Ex 0.004858003 -0.068087741 0.072945745 2 1: GGA AM05 0 3 Ec 0.002087716 0.002208874 0.000121158 2 1: GGA AM05 0 4 Ex 0.010099092 0.064629810 0.054530719 2 1: GGA AM05 0 4 Ec 0.004340062 0.004241227 0.000098835 2 @@ -7720,7 +7762,7 @@ 1: GGA B88 0 1 Ex -0.228742183 -0.187223625 0.041518558 2 1: GGA B88 0 2 Ex -0.210753656 -0.252272157 0.041518500 2 1: GGA B88 0 3 Ex 0.006671288 -0.096461424 0.103132712 2 -1: GGA B88 0 4 Ex 0.013868650 0.090404960 0.076536309 2 +1: GGA B88 0 4 Ex 0.013868650 0.090404959 0.076536309 2 1: GGA C09 0 1 Ex -0.352492455 -0.333590382 0.018902073 2 1: GGA C09 0 2 Ex -0.359723290 -0.378625344 0.018902054 2 1: GGA C09 0 3 Ex -0.002681653 -0.039131063 0.036449410 2 @@ -7737,44 +7779,44 @@ 1: 4 -0.004695018 13.922261015 6.674054477 -0.310004564 1: GGA PW91 0 1 Ex -1.460003308 -1.160796263 0.299207045 2 1: GGA PW91 0 2 Ex -1.363673908 -1.662880961 0.299207052 2 -1: GGA PW91 0 3 Ex -0.056600799 -0.307116582 0.250515783 2 -1: GGA PW91 0 4 Ex 0.000604671 0.383996993 0.383392323 2 +1: GGA PW91 0 3 Ex -0.056600799 -0.307116581 0.250515782 2 +1: GGA PW91 0 4 Ex 0.000604671 0.383997023 0.383392352 2 1: GGA PBE 0 1 Ex -1.451918247 -1.161169625 0.290748621 2 -1: GGA PBE 0 2 Ex -1.401272689 -1.692021317 0.290748628 2 -1: GGA PBE 0 3 Ex -0.029758091 -0.273077154 0.243319063 2 +1: GGA PBE 0 2 Ex -1.401272689 -1.692021318 0.290748629 2 +1: GGA PBE 0 3 Ex -0.029758091 -0.273077155 0.243319064 2 1: GGA PBE 0 4 Ex 0.000317908 0.383615196 0.383297288 2 -1: GGA RPBE 0 1 Ex -1.415654315 -1.052810635 0.362843679 2 +1: GGA RPBE 0 1 Ex -1.415654315 -1.052810636 0.362843679 2 1: GGA RPBE 0 2 Ex -1.394247522 -1.757091209 0.362843687 2 1: GGA RPBE 0 3 Ex -0.012578108 -0.316357043 0.303778935 2 -1: GGA RPBE 0 4 Ex 0.000134373 0.466716558 0.466582185 2 -1: GGA revPBE 0 1 Ex -1.402351000 -1.022723533 0.379627467 2 +1: GGA RPBE 0 4 Ex 0.000134373 0.466716528 0.466582155 2 +1: GGA revPBE 0 1 Ex -1.402351000 -1.022723534 0.379627467 2 1: GGA revPBE 0 2 Ex -1.287264106 -1.666891580 0.379627474 2 1: GGA revPBE 0 3 Ex -0.067622244 -0.385633268 0.318011024 2 -1: GGA revPBE 0 4 Ex 0.000722414 0.471998721 0.471276308 2 -1: GGA LYP 0 1 Ex -1.415914355 -1.042082894 0.373831461 2 +1: GGA revPBE 0 4 Ex 0.000722414 0.471998751 0.471276338 2 +1: GGA LYP 0 1 Ex -1.415914355 -1.042082895 0.373831461 2 1: GGA LYP 0 1 Ec -0.069395281 -0.074834607 0.005439326 2 1: GGA LYP 0 2 Ex -1.176164074 -1.549995535 0.373831461 2 1: GGA LYP 0 2 Ec -0.142831841 -0.137392515 0.005439326 2 -1: GGA LYP 0 3 Ex -0.140871401 -0.454236112 0.313364711 2 +1: GGA LYP 0 3 Ex -0.140871401 -0.454236111 0.313364709 2 1: GGA LYP 0 3 Ec 0.043149526 0.047998312 0.004848786 2 1: GGA LYP 0 4 Ex 0.001504940 0.446023166 0.444518226 2 -1: GGA LYP 0 4 Ec -0.000460970 0.020148051 0.020609021 2 +1: GGA LYP 0 4 Ec -0.000460970 0.020148050 0.020609020 2 1: GGA WC 0 1 Ex -1.471387159 -1.208549942 0.262837217 2 1: GGA WC 0 2 Ex -1.260722605 -1.523559829 0.262837224 2 1: GGA WC 0 3 Ex -0.123781339 -0.344063372 0.220282033 2 1: GGA WC 0 4 Ex 0.001322365 0.317756563 0.316434198 2 -1: GGA PBEJsJrLO 0 1 Ex -1.452382800 -1.200366754 0.252016046 2 +1: GGA PBEJsJrLO 0 1 Ex -1.452382800 -1.200366754 0.252016045 2 1: GGA PBEJsJrLO 0 2 Ex -1.310656830 -1.562672882 0.252016052 2 1: GGA PBEJsJrLO 0 3 Ex -0.083274713 -0.294356715 0.211082002 2 -1: GGA PBEJsJrLO 0 4 Ex 0.000889630 0.316547543 0.315657913 2 +1: GGA PBEJsJrLO 0 4 Ex 0.000889630 0.316547513 0.315657883 2 1: GGA PBEJsJrHEG 0 1 Ex -1.481408531 -1.281500026 0.199908506 2 1: GGA PBEJsJrHEG 0 2 Ex -1.375255097 -1.575163609 0.199908512 2 -1: GGA PBEJsJrHEG 0 3 Ex -0.062373162 -0.229669208 0.167296046 2 -1: GGA PBEJsJrHEG 0 4 Ex 0.000666337 0.264355540 0.263689203 2 +1: GGA PBEJsJrHEG 0 3 Ex -0.062373162 -0.229669207 0.167296046 2 +1: GGA PBEJsJrHEG 0 4 Ex 0.000666337 0.264355510 0.263689173 2 1: GGA PBEGcGxLO 0 1 Ex -1.455500769 -1.224847186 0.230653582 2 1: GGA PBEGcGxLO 0 2 Ex -1.272195349 -1.502848937 0.230653588 2 1: GGA PBEGcGxLO 0 3 Ex -0.107705781 -0.300978616 0.193272835 2 -1: GGA PBEGcGxLO 0 4 Ex 0.001150629 0.282238275 0.281087646 2 +1: GGA PBEGcGxLO 0 4 Ex 0.001150629 0.282238215 0.281087586 2 1: GGA PBEGcGxHEG 0 1 Ex -1.480875481 -1.295453404 0.185422078 2 1: GGA PBEGcGxHEG 0 2 Ex -1.339079247 -1.524501330 0.185422083 2 1: GGA PBEGcGxHEG 0 3 Ex -0.083315999 -0.238560962 0.155244963 2 @@ -7782,31 +7824,31 @@ 1: GGA PBESOL 0 1 Ex -1.455500769 -1.224847186 0.230653582 2 1: GGA PBESOL 0 2 Ex -1.272195349 -1.502848937 0.230653588 2 1: GGA PBESOL 0 3 Ex -0.107705781 -0.300978616 0.193272835 2 -1: GGA PBESOL 0 4 Ex 0.001150629 0.282238275 0.281087646 2 +1: GGA PBESOL 0 4 Ex 0.001150629 0.282238215 0.281087586 2 1: GGA AM05 0 1 Ex -1.444632389 -1.268027876 0.176604512 2 1: GGA AM05 0 1 Ec -0.076910999 -0.081976253 0.005065254 2 1: GGA AM05 0 2 Ex -1.114484018 -1.291088530 0.176604512 2 1: GGA AM05 0 2 Ec -0.091866448 -0.086801194 0.005065254 2 -1: GGA AM05 0 3 Ex -0.193987107 -0.342305766 0.148318659 2 +1: GGA AM05 0 3 Ex -0.193987107 -0.342305766 0.148318658 2 1: GGA AM05 0 3 Ec 0.008787456 0.013013889 0.004226434 2 1: GGA AM05 0 4 Ex 0.002072379 0.185889363 0.183816984 2 -1: GGA AM05 0 4 Ec -0.000093877 -0.007944288 0.007850411 2 -1: GGA PW86 0 1 Ex -1.432824768 -1.098704721 0.334120047 2 -1: GGA PW86 0 2 Ex -1.389096520 -1.723216573 0.334120054 2 +1: GGA AM05 0 4 Ec -0.000093877 -0.007944286 0.007850409 2 +1: GGA PW86 0 1 Ex -1.432824768 -1.098704721 0.334120046 2 +1: GGA PW86 0 2 Ex -1.389096520 -1.723216573 0.334120053 2 1: GGA PW86 0 3 Ex -0.025693649 -0.305245595 0.279551946 2 -1: GGA PW86 0 4 Ex 0.000274487 0.446683079 0.446408592 2 +1: GGA PW86 0 4 Ex 0.000274487 0.446683109 0.446408622 2 1: GGA B88 0 1 Ex -1.413917307 -1.040354942 0.373562365 2 -1: GGA B88 0 2 Ex -1.174829992 -1.548392365 0.373562373 2 -1: GGA B88 0 3 Ex -0.140481858 -0.453621326 0.313139468 2 +1: GGA B88 0 2 Ex -1.174829992 -1.548392365 0.373562372 2 +1: GGA B88 0 3 Ex -0.140481858 -0.453621325 0.313139467 2 1: GGA B88 0 4 Ex 0.001500778 0.445671827 0.444171048 2 1: GGA C09 0 1 Ex -1.407971113 -1.115425484 0.292545629 2 1: GGA C09 0 2 Ex -1.031165747 -1.323711382 0.292545635 2 -1: GGA C09 0 3 Ex -0.221401617 -0.466990830 0.245589214 2 +1: GGA C09 0 3 Ex -0.221401617 -0.466990829 0.245589213 2 1: GGA C09 0 4 Ex 0.002365250 0.316302478 0.313937228 2 1: GGA BH 0 1 Ex -1.422847957 -1.131350432 0.291497525 2 1: GGA BH 0 2 Ex -1.136260193 -1.427757725 0.291497532 2 -1: GGA BH 0 3 Ex -0.168391960 -0.413025043 0.244633083 2 -1: GGA BH 0 4 Ex 0.001798944 0.321749508 0.319950564 2 +1: GGA BH 0 3 Ex -0.168391960 -0.413025044 0.244633083 2 +1: GGA BH 0 4 Ex 0.001798944 0.321749628 0.319950683 2 1: 1: iSpin dens gradDens 1: 1 0.985937860 3.831812635 6.362293574 -7.834549499 @@ -7815,55 +7857,55 @@ 1: 4 0.425334096 6.463162208 6.716648477 7.757858913 1: GGA PW91 0 1 Ex -1.509999640 -1.582874861 0.072875221 2 1: GGA PW91 0 2 Ex -1.825120564 -1.752245350 0.072875214 2 -1: GGA PW91 0 3 Ex 0.084681439 0.254374701 0.169693262 2 +1: GGA PW91 0 3 Ex 0.084681439 0.254374702 0.169693262 2 1: GGA PW91 0 4 Ex 0.392421098 0.385062637 0.007358461 2 1: GGA PBE 0 1 Ex -1.268408903 -1.279703621 0.011294718 2 1: GGA PBE 0 2 Ex -1.326775636 -1.315480926 0.011294711 2 1: GGA PBE 0 3 Ex 0.015684706 0.402603567 0.386918861 2 -1: GGA PBE 0 4 Ex 0.072684280 -0.006274891 0.078959171 2 +1: GGA PBE 0 4 Ex 0.072684280 -0.006274890 0.078959170 2 1: GGA RPBE 0 1 Ex -1.295745646 -1.319240895 0.023495249 2 1: GGA RPBE 0 2 Ex -1.443420822 -1.419925581 0.023495241 2 1: GGA RPBE 0 3 Ex 0.039684278 0.476751863 0.437067585 2 1: GGA RPBE 0 4 Ex 0.183900370 0.099018111 0.084882259 2 1: GGA revPBE 0 1 Ex -1.290881608 -1.295732808 0.004851200 2 1: GGA revPBE 0 2 Ex -1.417531069 -1.412679877 0.004851192 2 -1: GGA revPBE 0 3 Ex 0.034034105 0.507195749 0.473161644 2 -1: GGA revPBE 0 4 Ex 0.157716980 0.057560154 0.100156825 2 +1: GGA revPBE 0 3 Ex 0.034034105 0.507195750 0.473161645 2 +1: GGA revPBE 0 4 Ex 0.157716980 0.057560155 0.100156825 2 1: GGA LYP 0 1 Ex -1.124296824 -1.060936070 0.063360754 2 1: GGA LYP 0 1 Ec -0.053839051 -0.096723416 0.042884366 2 1: GGA LYP 0 2 Ex -1.004353524 -1.067714278 0.063360754 2 1: GGA LYP 0 2 Ec -0.058093630 -0.015209264 0.042884366 2 -1: GGA LYP 0 3 Ex -0.032231980 0.594539412 0.626771392 2 +1: GGA LYP 0 3 Ex -0.032231980 0.594539410 0.626771390 2 1: GGA LYP 0 3 Ec 0.001143319 0.037236887 0.036093568 2 -1: GGA LYP 0 4 Ex -0.149365776 -0.310058086 0.160692310 2 +1: GGA LYP 0 4 Ex -0.149365776 -0.310058087 0.160692310 2 1: GGA LYP 0 4 Ec 0.005298241 0.014727971 0.009429730 2 -1: GGA WC 0 1 Ex -1.305137611 -1.310504252 0.005366641 2 +1: GGA WC 0 1 Ex -1.305137611 -1.310504251 0.005366640 2 1: GGA WC 0 2 Ex -1.337242713 -1.331876080 0.005366633 2 -1: GGA WC 0 3 Ex 0.008627502 0.290727654 0.282100153 2 +1: GGA WC 0 3 Ex 0.008627502 0.290727655 0.282100154 2 1: GGA WC 0 4 Ex 0.039980587 -0.018739691 0.058720278 2 -1: GGA PBEJsJrLO 0 1 Ex -1.259068092 -1.263420925 0.004352832 2 +1: GGA PBEJsJrLO 0 1 Ex -1.259068092 -1.263420925 0.004352833 2 1: GGA PBEJsJrLO 0 2 Ex -1.285775358 -1.281422533 0.004352825 2 -1: GGA PBEJsJrLO 0 3 Ex 0.007176958 0.324014508 0.316837550 2 +1: GGA PBEJsJrLO 0 3 Ex 0.007176958 0.324014506 0.316837548 2 1: GGA PBEJsJrLO 0 4 Ex 0.033258644 -0.033364748 0.066623392 2 1: GGA PBEJsJrHEG 0 1 Ex -1.245827999 -1.253634534 0.007806535 2 1: GGA PBEJsJrHEG 0 2 Ex -1.231757848 -1.223951321 0.007806528 2 1: GGA PBEJsJrHEG 0 3 Ex -0.003781027 0.262424890 0.266205917 2 -1: GGA PBEJsJrHEG 0 4 Ex -0.017521604 -0.071832389 0.054310786 2 +1: GGA PBEJsJrHEG 0 4 Ex -0.017521604 -0.071832390 0.054310786 2 1: GGA PBEGcGxLO 0 1 Ex -1.253287503 -1.253862892 0.000575389 2 1: GGA PBEGcGxLO 0 2 Ex -1.259627333 -1.259051951 0.000575382 2 1: GGA PBEGcGxLO 0 3 Ex 0.001703682 0.284676727 0.282973045 2 -1: GGA PBEGcGxLO 0 4 Ex 0.007895010 -0.052937361 0.060832371 2 +1: GGA PBEGcGxLO 0 4 Ex 0.007895010 -0.052937360 0.060832370 2 1: GGA PBEGcGxHEG 0 1 Ex -1.242312218 -1.247519366 0.005207148 2 1: GGA PBEGcGxHEG 0 2 Ex -1.217074080 -1.211866939 0.005207141 2 -1: GGA PBEGcGxHEG 0 3 Ex -0.006782164 0.232312220 0.239094384 2 +1: GGA PBEGcGxHEG 0 3 Ex -0.006782164 0.232312221 0.239094385 2 1: GGA PBEGcGxHEG 0 4 Ex -0.031429133 -0.080933137 0.049504003 2 1: GGA PBESOL 0 1 Ex -1.253287503 -1.253862892 0.000575389 2 1: GGA PBESOL 0 2 Ex -1.259627333 -1.259051951 0.000575382 2 1: GGA PBESOL 0 3 Ex 0.001703682 0.284676727 0.282973045 2 -1: GGA PBESOL 0 4 Ex 0.007895010 -0.052937361 0.060832371 2 -1: GGA AM05 0 1 Ex -1.106245197 -1.057286332 0.048958864 2 +1: GGA PBESOL 0 4 Ex 0.007895010 -0.052937360 0.060832370 2 +1: GGA AM05 0 1 Ex -1.106245197 -1.057286333 0.048958864 2 1: GGA AM05 0 1 Ec -0.073578199 -0.073206814 0.000371385 2 -1: GGA AM05 0 2 Ex -0.922487555 -0.971446420 0.048958865 2 +1: GGA AM05 0 2 Ex -0.922487555 -0.971446420 0.048958864 2 1: GGA AM05 0 2 Ec -0.090310283 -0.090681668 0.000371385 2 1: GGA AM05 0 3 Ex -0.049380604 0.259709527 0.309090131 2 1: GGA AM05 0 3 Ec 0.004496359 -0.002882421 0.007378780 2 @@ -7872,19 +7914,19 @@ 1: GGA PW86 0 1 Ex -1.207234985 -1.194736312 0.012498673 2 1: GGA PW86 0 2 Ex -1.190247956 -1.202746637 0.012498680 2 1: GGA PW86 0 3 Ex -0.004564870 0.507053366 0.511618236 2 -1: GGA PW86 0 4 Ex -0.021154001 -0.136575585 0.115421584 2 +1: GGA PW86 0 4 Ex -0.021154001 -0.136575584 0.115421583 2 1: GGA B88 0 1 Ex -1.123256307 -1.059905531 0.063350777 2 -1: GGA B88 0 2 Ex -1.003589315 -1.066940101 0.063350785 2 -1: GGA B88 0 3 Ex -0.032157728 0.594318157 0.626475886 2 +1: GGA B88 0 2 Ex -1.003589315 -1.066940101 0.063350786 2 +1: GGA B88 0 3 Ex -0.032157728 0.594318158 0.626475886 2 1: GGA B88 0 4 Ex -0.149021689 -0.309646226 0.160624537 2 -1: GGA C09 0 1 Ex -1.320814489 -1.309867482 0.010947008 2 +1: GGA C09 0 1 Ex -1.320814489 -1.309867482 0.010947007 2 1: GGA C09 0 2 Ex -1.405769822 -1.416716838 0.010947016 2 1: GGA C09 0 3 Ex 0.022829775 0.314628745 0.291798970 2 1: GGA C09 0 4 Ex 0.105795149 0.038431870 0.067363279 2 -1: GGA BH 0 1 Ex -1.227286110 -1.207361306 0.019924805 2 +1: GGA BH 0 1 Ex -1.227286110 -1.207361306 0.019924804 2 1: GGA BH 0 2 Ex -1.218379404 -1.238304215 0.019924812 2 1: GGA BH 0 3 Ex -0.002393471 0.340746935 0.343140405 2 -1: GGA BH 0 4 Ex -0.011091550 -0.093138577 0.082047027 2 +1: GGA BH 0 4 Ex -0.011091550 -0.093138578 0.082047027 2 1: 1: iSpin dens gradDens 1: 1 0.340205419 2.720369456 2.518884539 2.759894922 @@ -7901,67 +7943,67 @@ 1: GGA PBE 0 4 Ex -0.052154903 -0.199381070 0.147226168 2 1: GGA RPBE 0 1 Ex -0.787144124 -1.186484495 0.399340371 2 1: GGA RPBE 0 2 Ex -0.727843270 -0.328502881 0.399340389 2 -1: GGA RPBE 0 3 Ex -0.037394184 0.586065843 0.623460027 2 +1: GGA RPBE 0 3 Ex -0.037394184 0.586065844 0.623460028 2 1: GGA RPBE 0 4 Ex -0.054781352 -0.264216932 0.209435580 2 1: GGA revPBE 0 1 Ex -0.770137606 -1.178665928 0.408528322 2 1: GGA revPBE 0 2 Ex -0.722082580 -0.313554240 0.408528339 2 -1: GGA revPBE 0 3 Ex -0.030302742 0.567424851 0.597727594 2 -1: GGA revPBE 0 4 Ex -0.044392604 -0.231290041 0.186897437 2 -1: GGA LYP 0 1 Ex -0.759807475 -1.156543590 0.396736114 2 +1: GGA revPBE 0 3 Ex -0.030302742 0.567424852 0.597727595 2 +1: GGA revPBE 0 4 Ex -0.044392604 -0.231290040 0.186897436 2 +1: GGA LYP 0 1 Ex -0.759807475 -1.156543590 0.396736115 2 1: GGA LYP 0 1 Ec -0.085663716 -0.135824717 0.050161002 2 1: GGA LYP 0 2 Ex -0.726712677 -0.329976562 0.396736115 2 1: GGA LYP 0 2 Ec -0.035067076 0.015093926 0.050161002 2 1: GGA LYP 0 3 Ex -0.020869058 0.508301098 0.529170156 2 -1: GGA LYP 0 3 Ec -0.031905444 -0.119959687 0.088054244 2 +1: GGA LYP 0 3 Ec -0.031905444 -0.119959688 0.088054244 2 1: GGA LYP 0 4 Ex -0.030572541 -0.177054703 0.146482162 2 1: GGA LYP 0 4 Ec -0.046740513 0.040515670 0.087256183 2 1: GGA WC 0 1 Ex -0.780268333 -1.082291912 0.302023579 2 1: GGA WC 0 2 Ex -0.746497224 -0.444473630 0.302023595 2 1: GGA WC 0 3 Ex -0.021295529 0.380287877 0.401583406 2 1: GGA WC 0 4 Ex -0.031197308 -0.141850907 0.110653599 2 -1: GGA PBEJsJrLO 0 1 Ex -0.809445216 -1.075932814 0.266487598 2 +1: GGA PBEJsJrLO 0 1 Ex -0.809445216 -1.075932815 0.266487598 2 1: GGA PBEJsJrLO 0 2 Ex -0.763368762 -0.496881149 0.266487614 2 1: GGA PBEJsJrLO 0 3 Ex -0.029055086 0.365513991 0.394569076 2 -1: GGA PBEJsJrLO 0 4 Ex -0.042564825 -0.167664250 0.125099425 2 -1: GGA PBEJsJrHEG 0 1 Ex -0.860966919 -1.046929216 0.185962297 2 -1: GGA PBEJsJrHEG 0 2 Ex -0.810262616 -0.624300305 0.185962311 2 -1: GGA PBEJsJrHEG 0 3 Ex -0.031973334 0.263764798 0.295738132 2 +1: GGA PBEJsJrLO 0 4 Ex -0.042564825 -0.167664249 0.125099424 2 +1: GGA PBEJsJrHEG 0 1 Ex -0.860966919 -1.046929215 0.185962296 2 +1: GGA PBEJsJrHEG 0 2 Ex -0.810262616 -0.624300305 0.185962312 2 +1: GGA PBEJsJrHEG 0 3 Ex -0.031973334 0.263764797 0.295738131 2 1: GGA PBEJsJrHEG 0 4 Ex -0.046839971 -0.148060961 0.101220990 2 1: GGA PBEGcGxLO 0 1 Ex -0.792692262 -1.049188914 0.256496652 2 1: GGA PBEGcGxLO 0 2 Ex -0.751459908 -0.494963241 0.256496667 2 1: GGA PBEGcGxLO 0 3 Ex -0.026000472 0.340225768 0.366226241 2 -1: GGA PBEGcGxLO 0 4 Ex -0.038089908 -0.149249892 0.111159984 2 +1: GGA PBEGcGxLO 0 4 Ex -0.038089908 -0.149249893 0.111159985 2 1: GGA PBEGcGxHEG 0 1 Ex -0.840117741 -1.026089767 0.185972027 2 1: GGA PBEGcGxHEG 0 2 Ex -0.793435762 -0.607463721 0.185972041 2 -1: GGA PBEGcGxHEG 0 3 Ex -0.029436920 0.254942211 0.284379131 2 -1: GGA PBEGcGxHEG 0 4 Ex -0.043124201 -0.136586182 0.093461981 2 +1: GGA PBEGcGxHEG 0 3 Ex -0.029436920 0.254942210 0.284379131 2 +1: GGA PBEGcGxHEG 0 4 Ex -0.043124201 -0.136586182 0.093461982 2 1: GGA PBESOL 0 1 Ex -0.792692262 -1.049188914 0.256496652 2 1: GGA PBESOL 0 2 Ex -0.751459908 -0.494963241 0.256496667 2 1: GGA PBESOL 0 3 Ex -0.026000472 0.340225768 0.366226241 2 -1: GGA PBESOL 0 4 Ex -0.038089908 -0.149249892 0.111159984 2 +1: GGA PBESOL 0 4 Ex -0.038089908 -0.149249893 0.111159985 2 1: GGA AM05 0 1 Ex -0.724151847 -0.963783021 0.239631174 2 1: GGA AM05 0 1 Ec -0.063389389 -0.061545140 0.001844249 2 1: GGA AM05 0 2 Ex -0.698797213 -0.459166039 0.239631174 2 1: GGA AM05 0 2 Ec -0.068833807 -0.070678056 0.001844249 2 -1: GGA AM05 0 3 Ex -0.015988232 0.280703439 0.296691672 2 +1: GGA AM05 0 3 Ex -0.015988232 0.280703440 0.296691673 2 1: GGA AM05 0 3 Ec 0.003433165 -0.001318148 0.004751313 2 1: GGA AM05 0 4 Ex -0.023422279 -0.096245899 0.072823620 2 1: GGA AM05 0 4 Ec 0.005029483 0.007274566 0.002245083 2 1: GGA PW86 0 1 Ex -0.896459694 -1.158585706 0.262126012 2 -1: GGA PW86 0 2 Ex -0.844536912 -0.582410882 0.262126029 2 +1: GGA PW86 0 2 Ex -0.844536912 -0.582410883 0.262126029 2 1: GGA PW86 0 3 Ex -0.032741688 0.363717422 0.396459110 2 -1: GGA PW86 0 4 Ex -0.047965586 -0.176715869 0.128750283 2 -1: GGA B88 0 1 Ex -0.759445852 -1.156070181 0.396624329 2 +1: GGA PW86 0 4 Ex -0.047965586 -0.176715870 0.128750284 2 +1: GGA B88 0 1 Ex -0.759445852 -1.156070182 0.396624329 2 1: GGA B88 0 2 Ex -0.726399443 -0.329775097 0.396624346 2 1: GGA B88 0 3 Ex -0.020838545 0.508219282 0.529057827 2 1: GGA B88 0 4 Ex -0.030527840 -0.176993792 0.146465952 2 -1: GGA C09 0 1 Ex -0.679033534 -1.048990876 0.369957342 2 +1: GGA C09 0 1 Ex -0.679033534 -1.048990875 0.369957341 2 1: GGA C09 0 2 Ex -0.661978204 -0.292020847 0.369957357 2 1: GGA C09 0 3 Ex -0.010754823 0.437112367 0.447867189 2 1: GGA C09 0 4 Ex -0.015755491 -0.121233593 0.105478102 2 1: GGA BH 0 1 Ex -0.598084804 -1.072219417 0.474134613 2 1: GGA BH 0 2 Ex -0.586368764 -0.112234135 0.474134628 2 -1: GGA BH 0 3 Ex -0.007387950 0.571491436 0.578879386 2 +1: GGA BH 0 3 Ex -0.007387950 0.571491435 0.578879386 2 1: GGA BH 0 4 Ex -0.010823125 -0.149345200 0.138522075 2 1: 1: iSpin dens gradDens @@ -7971,12 +8013,12 @@ 1: 4 0.000042563 -0.006504662 0.009911444 0.009546072 1: GGA PW91 0 1 Ex -0.137182681 -1.188180096 1.050997415 2 1: GGA PW91 0 2 Ex -0.250251380 0.800746039 1.050997419 2 -1: GGA PW91 0 3 Ex 0.056392207 0.636580071 0.580187864 2 -1: GGA PW91 0 4 Ex 0.105885852 0.358038381 0.252152530 2 +1: GGA PW91 0 3 Ex 0.056392207 0.636580070 0.580187863 2 +1: GGA PW91 0 4 Ex 0.105885852 0.358038381 0.252152529 2 1: GGA PBE 0 1 Ex -0.231219192 -0.135522902 0.095696290 2 1: GGA PBE 0 2 Ex -0.219386224 -0.315082496 0.095696272 2 -1: GGA PBE 0 3 Ex -0.005901608 -0.064098754 0.058197146 2 -1: GGA PBE 0 4 Ex -0.011081262 -0.031180538 0.020099276 2 +1: GGA PBE 0 3 Ex -0.005901608 -0.064098753 0.058197145 2 +1: GGA PBE 0 4 Ex -0.011081262 -0.031180539 0.020099277 2 1: GGA RPBE 0 1 Ex -0.239339463 -0.239240251 0.000099212 2 1: GGA RPBE 0 2 Ex -0.236329932 -0.236429126 0.000099194 2 1: GGA RPBE 0 3 Ex -0.001500982 -0.001564780 0.000063798 2 @@ -7985,17 +8027,17 @@ 1: GGA revPBE 0 2 Ex -0.256044854 -0.467588211 0.211543357 2 1: GGA revPBE 0 3 Ex -0.011663096 -0.139737275 0.128074180 2 1: GGA revPBE 0 4 Ex -0.021899423 -0.066636664 0.044737240 2 -1: GGA LYP 0 1 Ex -0.199845187 1.898740959 2.098586146 2 +1: GGA LYP 0 1 Ex -0.199845187 1.898740959 2.098586147 2 1: GGA LYP 0 1 Ec -0.748553696 -1.312924947 0.564371251 2 1: GGA LYP 0 2 Ex -0.163713628 -2.262299774 2.098586146 2 1: GGA LYP 0 2 Ec 0.008140838 0.572512089 0.564371251 2 -1: GGA LYP 0 3 Ex -0.018020358 0.072767071 0.090787429 2 -1: GGA LYP 0 3 Ec -0.377396002 -0.531289374 0.153893373 2 +1: GGA LYP 0 3 Ex -0.018020358 0.072767075 0.090787433 2 +1: GGA LYP 0 3 Ec -0.377396002 -0.531289376 0.153893375 2 1: GGA LYP 0 4 Ex -0.033836252 -1.202660076 1.168823825 2 -1: GGA LYP 0 4 Ec -0.708624456 -0.325336723 0.383287733 2 +1: GGA LYP 0 4 Ec -0.708624456 -0.325336721 0.383287735 2 1: GGA WC 0 1 Ex -0.230008605 -0.132015509 0.097993096 2 1: GGA WC 0 2 Ex -0.217997834 -0.315990912 0.097993079 2 -1: GGA WC 0 3 Ex -0.005990287 -0.064117583 0.058127297 2 +1: GGA WC 0 3 Ex -0.005990287 -0.064117583 0.058127296 2 1: GGA WC 0 4 Ex -0.011247771 -0.032610554 0.021362783 2 1: GGA PBEJsJrLO 0 1 Ex -0.228089982 -0.098281620 0.129808362 2 1: GGA PBEJsJrLO 0 2 Ex -0.213044405 -0.342852749 0.129808344 2 @@ -8023,16 +8065,16 @@ 1: GGA AM05 0 2 Ec -0.028665373 -0.027898665 0.000766707 2 1: GGA AM05 0 3 Ex -0.014517129 0.021501910 0.036019039 2 1: GGA AM05 0 3 Ec 0.000352869 0.000823124 0.000470255 2 -1: GGA AM05 0 4 Ex -0.027258350 -0.792760313 0.765501962 2 -1: GGA AM05 0 4 Ec 0.000662570 0.000821483 0.000158913 2 +1: GGA AM05 0 4 Ex -0.027258350 -0.792760312 0.765501961 2 +1: GGA AM05 0 4 Ec 0.000662570 0.000821483 0.000158912 2 1: GGA PW86 0 1 Ex -0.238681747 0.493511658 0.732193405 2 1: GGA PW86 0 2 Ex -0.204030732 -0.936224108 0.732193376 2 1: GGA PW86 0 3 Ex -0.017281947 -0.106203512 0.088921566 2 1: GGA PW86 0 4 Ex -0.032449761 -0.376022932 0.343573171 2 1: GGA B88 0 1 Ex -0.199842589 1.898730241 2.098572830 2 1: GGA B88 0 2 Ex -0.163711983 -2.262284758 2.098572774 2 -1: GGA B88 0 3 Ex -0.018019882 0.072767051 0.090786933 2 -1: GGA B88 0 4 Ex -0.033835358 -1.202650766 1.168815407 2 +1: GGA B88 0 3 Ex -0.018019882 0.072767049 0.090786931 2 +1: GGA B88 0 4 Ex -0.033835358 -1.202650767 1.168815408 2 1: GGA C09 0 1 Ex -0.286935585 -0.133717832 0.153217753 2 1: GGA C09 0 2 Ex -0.266990404 -0.420208135 0.153217731 2 1: GGA C09 0 3 Ex -0.009947517 -0.108529742 0.098582225 2 @@ -8106,7 +8148,7 @@ 1: GGA PW86 0 1 Ex -0.273694940 -0.255127180 0.018567760 2 1: GGA PW86 0 2 Ex -0.338648211 -0.357215929 0.018567718 2 1: GGA PW86 0 3 Ex 0.049273319 0.096278069 0.047004750 2 -1: GGA PW86 0 4 Ex -0.089025359 -0.056235849 0.032789510 2 +1: GGA PW86 0 4 Ex -0.089025359 -0.056235849 0.032789511 2 1: GGA B88 0 1 Ex -0.392794580 -0.346081796 0.046712784 2 1: GGA B88 0 2 Ex -0.601184023 -0.647896767 0.046712744 2 1: GGA B88 0 3 Ex 0.158083486 0.260223482 0.102139996 2 @@ -8128,27 +8170,27 @@ 1: GGA PW91 0 1 Ex -0.934949216 5.500222566 6.435171782 2 1: GGA PW91 0 2 Ex -0.715826439 -7.150998226 6.435171787 2 1: GGA PW91 0 3 Ex 0.058789704 11.567356348 11.508566644 2 -1: GGA PW91 0 4 Ex 0.021917651 1.320465922 1.298548271 2 +1: GGA PW91 0 4 Ex 0.021917651 1.320466042 1.298548390 2 1: GGA PBE 0 1 Ex -0.880063482 5.896798208 6.776861690 2 1: GGA PBE 0 2 Ex -0.739697670 -7.516559364 6.776861694 2 1: GGA PBE 0 3 Ex 0.037659547 11.849749491 11.812089943 2 1: GGA PBE 0 4 Ex 0.014040023 2.206478596 2.192438572 2 1: GGA RPBE 0 1 Ex -1.013094792 6.556895112 7.569989904 2 1: GGA RPBE 0 2 Ex -0.721512556 -8.291502465 7.569989909 2 -1: GGA RPBE 0 3 Ex 0.078230267 13.764087006 13.685856739 2 -1: GGA RPBE 0 4 Ex 0.029165374 1.160269141 1.131103767 2 +1: GGA RPBE 0 3 Ex 0.078230267 13.764086977 13.685856709 2 +1: GGA RPBE 0 4 Ex 0.029165374 1.160269082 1.131103708 2 1: GGA revPBE 0 1 Ex -0.845383176 10.776389254 11.621772430 2 1: GGA revPBE 0 2 Ex -0.667711955 -12.289484390 11.621772435 2 1: GGA revPBE 0 3 Ex 0.047668429 20.076497495 20.028829066 2 -1: GGA revPBE 0 4 Ex 0.017771479 4.389069676 4.371298197 2 +1: GGA revPBE 0 4 Ex 0.017771479 4.389069617 4.371298138 2 1: GGA LYP 0 1 Ex -0.630611853 15.288351708 15.918963561 2 1: GGA LYP 0 1 Ec -0.223333123 -2.159127314 1.935794190 2 1: GGA LYP 0 2 Ex -0.608062076 -16.527025636 15.918963560 2 1: GGA LYP 0 2 Ec -0.030865829 1.904928361 1.935794190 2 -1: GGA LYP 0 3 Ex 0.006050009 26.645348087 26.639298078 2 -1: GGA LYP 0 3 Ec 0.051638152 -3.135803292 3.187441445 2 -1: GGA LYP 0 4 Ex 0.002255531 8.122983813 8.120728283 2 -1: GGA LYP 0 4 Ec 0.019251449 -1.107673987 1.126925436 2 +1: GGA LYP 0 3 Ex 0.006050009 26.645348072 26.639298063 2 +1: GGA LYP 0 3 Ec 0.051638152 -3.135803293 3.187441446 2 +1: GGA LYP 0 4 Ex 0.002255531 8.122983932 8.120728402 2 +1: GGA LYP 0 4 Ec 0.019251449 -1.107673999 1.126925448 2 1: GGA WC 0 1 Ex -0.804562627 7.470021141 8.274583769 2 1: GGA WC 0 2 Ex -0.647775388 -8.922359160 8.274583772 2 1: GGA WC 0 3 Ex 0.042065346 14.402690306 14.360624960 2 @@ -8159,40 +8201,40 @@ 1: GGA PBEJsJrLO 0 4 Ex 0.012076654 2.746776164 2.734699510 2 1: GGA PBEJsJrHEG 0 1 Ex -0.821405932 3.825149933 4.646555865 2 1: GGA PBEJsJrHEG 0 2 Ex -0.723917798 -5.370473666 4.646555868 2 -1: GGA PBEJsJrHEG 0 3 Ex 0.026155650 8.125936314 8.099780665 2 -1: GGA PBEJsJrHEG 0 4 Ex 0.009751204 1.510797292 1.501046088 2 +1: GGA PBEJsJrHEG 0 3 Ex 0.026155650 8.125936344 8.099780695 2 +1: GGA PBEJsJrHEG 0 4 Ex 0.009751204 1.510797203 1.501045998 2 1: GGA PBEGcGxLO 0 1 Ex -0.764211204 6.855777735 7.619988939 2 1: GGA PBEGcGxLO 0 2 Ex -0.659620263 -8.279609205 7.619988942 2 -1: GGA PBEGcGxLO 0 3 Ex 0.028061302 13.111697271 13.083635969 2 -1: GGA PBEGcGxLO 0 4 Ex 0.010461659 3.006835550 2.996373891 2 +1: GGA PBEGcGxLO 0 3 Ex 0.028061302 13.111697286 13.083635984 2 +1: GGA PBEGcGxLO 0 4 Ex 0.010461659 3.006835669 2.996374010 2 1: GGA PBEGcGxHEG 0 1 Ex -0.792467951 4.130967201 4.923435152 2 1: GGA PBEGcGxHEG 0 2 Ex -0.701067214 -5.624502369 4.923435155 2 1: GGA PBEGcGxHEG 0 3 Ex 0.024522427 8.562889621 8.538367194 2 1: GGA PBEGcGxHEG 0 4 Ex 0.009142315 1.717824966 1.708682651 2 1: GGA PBESOL 0 1 Ex -0.764211204 6.855777735 7.619988939 2 1: GGA PBESOL 0 2 Ex -0.659620263 -8.279609205 7.619988942 2 -1: GGA PBESOL 0 3 Ex 0.028061302 13.111697271 13.083635969 2 -1: GGA PBESOL 0 4 Ex 0.010461659 3.006835550 2.996373891 2 +1: GGA PBESOL 0 3 Ex 0.028061302 13.111697286 13.083635984 2 +1: GGA PBESOL 0 4 Ex 0.010461659 3.006835669 2.996374010 2 1: GGA AM05 0 1 Ex -0.562765355 9.722285912 10.285051267 2 1: GGA AM05 0 1 Ec -0.058362081 -0.099091372 0.040729292 2 1: GGA AM05 0 2 Ex -0.565677184 -10.850728451 10.285051266 2 1: GGA AM05 0 2 Ec -0.060137286 -0.019407994 0.040729292 2 -1: GGA AM05 0 3 Ex -0.000781231 17.141783297 17.142564529 2 -1: GGA AM05 0 3 Ec -0.000476280 -0.073806997 0.073330718 2 -1: GGA AM05 0 4 Ex -0.000291254 5.430865377 5.431156632 2 -1: GGA AM05 0 4 Ec -0.000177564 -0.007079147 0.006901583 2 +1: GGA AM05 0 3 Ex -0.000781231 17.141783282 17.142564514 2 +1: GGA AM05 0 3 Ec -0.000476280 -0.073806999 0.073330719 2 +1: GGA AM05 0 4 Ex -0.000291254 5.430865407 5.431156661 2 +1: GGA AM05 0 4 Ec -0.000177564 -0.007079151 0.006901587 2 1: GGA PW86 0 1 Ex -0.812030077 7.916928479 8.728958555 2 1: GGA PW86 0 2 Ex -0.744759818 -9.473718377 8.728958559 2 -1: GGA PW86 0 3 Ex 0.018048323 14.821367249 14.803318926 2 -1: GGA PW86 0 4 Ex 0.006728676 3.933886647 3.927157972 2 +1: GGA PW86 0 3 Ex 0.018048323 14.821367219 14.803318896 2 +1: GGA PW86 0 4 Ex 0.006728676 3.933886766 3.927158091 2 1: GGA B88 0 1 Ex -0.630405052 15.285934277 15.916339329 2 1: GGA B88 0 2 Ex -0.607875386 -16.524214718 15.916339332 2 1: GGA B88 0 3 Ex 0.006044613 26.640959024 26.634914412 2 -1: GGA B88 0 4 Ex 0.002253519 8.121622205 8.119368686 2 +1: GGA B88 0 4 Ex 0.002253519 8.121622264 8.119368745 2 1: GGA C09 0 1 Ex -0.547558800 14.764393092 15.311951892 2 1: GGA C09 0 2 Ex -0.520160939 -15.832112835 15.311951896 2 1: GGA C09 0 3 Ex 0.007350729 25.635274962 25.627924232 2 -1: GGA C09 0 4 Ex 0.002740458 7.801962137 7.799221679 2 +1: GGA C09 0 4 Ex 0.002740458 7.801962197 7.799221739 2 1: GGA BH 0 1 Ex -0.791783293 10.597216288 11.388999582 2 1: GGA BH 0 2 Ex -0.529780247 -11.918779833 11.388999586 2 1: GGA BH 0 3 Ex 0.070294297 20.049052477 19.978758180 2 @@ -8208,7 +8250,7 @@ 1: GGA PW91 0 3 Ex -0.208177816 -0.190731424 0.017446392 2 1: GGA PW91 0 4 Ex -0.023389384 -0.001580600 0.021808785 2 1: GGA PBE 0 1 Ex -1.239762139 -1.277628846 0.037866708 2 -1: GGA PBE 0 2 Ex -1.324929483 -1.287062781 0.037866702 2 +1: GGA PBE 0 2 Ex -1.324929483 -1.287062782 0.037866701 2 1: GGA PBE 0 3 Ex -0.027960355 -0.090532406 0.062572050 2 1: GGA PBE 0 4 Ex -0.003141427 0.040479729 0.043621156 2 1: GGA RPBE 0 1 Ex -1.237498869 -1.271743381 0.034244511 2 @@ -8217,9 +8259,9 @@ 1: GGA RPBE 0 4 Ex -0.010005584 0.035652913 0.045658497 2 1: GGA revPBE 0 1 Ex -1.237140958 -1.286446199 0.049305241 2 1: GGA revPBE 0 2 Ex -1.445823761 -1.396518527 0.049305234 2 -1: GGA revPBE 0 3 Ex -0.068510359 -0.149322940 0.080812582 2 -1: GGA revPBE 0 4 Ex -0.007697339 0.043218907 0.050916245 2 -1: GGA LYP 0 1 Ex -1.210977690 -1.310939626 0.099961936 2 +1: GGA revPBE 0 3 Ex -0.068510359 -0.149322940 0.080812581 2 +1: GGA revPBE 0 4 Ex -0.007697339 0.043218911 0.050916249 2 +1: GGA LYP 0 1 Ex -1.210977690 -1.310939627 0.099961936 2 1: GGA LYP 0 1 Ec -0.099689163 -0.082908593 0.016780570 2 1: GGA LYP 0 2 Ex -0.901412397 -0.801450461 0.099961936 2 1: GGA LYP 0 2 Ec -0.368123699 -0.384904269 0.016780570 2 @@ -8230,50 +8272,50 @@ 1: GGA WC 0 1 Ex -1.272403955 -1.303249436 0.030845481 2 1: GGA WC 0 2 Ex -1.315533324 -1.284687849 0.030845475 2 1: GGA WC 0 3 Ex -0.014159329 -0.064954355 0.050795026 2 -1: GGA WC 0 4 Ex -0.001590842 0.032384951 0.033975793 2 +1: GGA WC 0 4 Ex -0.001590842 0.032384954 0.033975796 2 1: GGA PBEJsJrLO 0 1 Ex -1.253601992 -1.286166600 0.032564609 2 -1: GGA PBEJsJrLO 0 2 Ex -1.262200443 -1.229635841 0.032564602 2 +1: GGA PBEJsJrLO 0 2 Ex -1.262200443 -1.229635840 0.032564603 2 1: GGA PBEJsJrLO 0 3 Ex -0.002822863 -0.056270336 0.053447473 2 -1: GGA PBEJsJrLO 0 4 Ex -0.000317157 0.033963164 0.034280321 2 -1: GGA PBEJsJrHEG 0 1 Ex -1.255270440 -1.281316471 0.026046032 2 +1: GGA PBEJsJrLO 0 4 Ex -0.000317157 0.033963168 0.034280325 2 +1: GGA PBEJsJrHEG 0 1 Ex -1.255270440 -1.281316471 0.026046031 2 1: GGA PBEJsJrHEG 0 2 Ex -1.189773818 -1.163727792 0.026046026 2 -1: GGA PBEJsJrHEG 0 3 Ex 0.021502476 -0.021539506 0.043041982 2 +1: GGA PBEJsJrHEG 0 3 Ex 0.021502476 -0.021539505 0.043041982 2 1: GGA PBEJsJrHEG 0 4 Ex 0.002415866 0.032444526 0.030028660 2 1: GGA PBEGcGxLO 0 1 Ex -1.259811846 -1.290314163 0.030502317 2 -1: GGA PBEGcGxLO 0 2 Ex -1.222216199 -1.191713887 0.030502311 2 -1: GGA PBEGcGxLO 0 3 Ex 0.012342614 -0.037500269 0.049842883 2 -1: GGA PBEGcGxLO 0 4 Ex 0.001386729 0.031539733 0.030153004 2 +1: GGA PBEGcGxLO 0 2 Ex -1.222216199 -1.191713887 0.030502312 2 +1: GGA PBEGcGxLO 0 3 Ex 0.012342614 -0.037500269 0.049842882 2 +1: GGA PBEGcGxLO 0 4 Ex 0.001386729 0.031539729 0.030153000 2 1: GGA PBEGcGxHEG 0 1 Ex -1.260693933 -1.284566428 0.023872495 2 1: GGA PBEGcGxHEG 0 2 Ex -1.167422226 -1.143549735 0.023872491 2 1: GGA PBEGcGxHEG 0 3 Ex 0.030621010 -0.008692819 0.039313829 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.003440360 0.029749908 0.026309548 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.003440360 0.029749902 0.026309542 2 1: GGA PBESOL 0 1 Ex -1.259811846 -1.290314163 0.030502317 2 -1: GGA PBESOL 0 2 Ex -1.222216199 -1.191713887 0.030502311 2 -1: GGA PBESOL 0 3 Ex 0.012342614 -0.037500269 0.049842883 2 -1: GGA PBESOL 0 4 Ex 0.001386729 0.031539733 0.030153004 2 +1: GGA PBESOL 0 2 Ex -1.222216199 -1.191713887 0.030502312 2 +1: GGA PBESOL 0 3 Ex 0.012342614 -0.037500269 0.049842882 2 +1: GGA PBESOL 0 4 Ex 0.001386729 0.031539729 0.030153000 2 1: GGA AM05 0 1 Ex -1.246024563 -1.300253436 0.054228873 2 1: GGA AM05 0 1 Ec -0.064979526 -0.063870983 0.001108543 2 -1: GGA AM05 0 2 Ex -0.785608917 -0.731380044 0.054228874 2 +1: GGA AM05 0 2 Ex -0.785608917 -0.731380043 0.054228874 2 1: GGA AM05 0 2 Ec -0.102803853 -0.103912396 0.001108543 2 1: GGA AM05 0 3 Ex 0.151154003 0.065295554 0.085858449 2 -1: GGA AM05 0 3 Ec -0.012417689 -0.010565071 0.001852619 2 -1: GGA AM05 0 4 Ex 0.016982593 0.046067519 0.029084926 2 +1: GGA AM05 0 3 Ec -0.012417689 -0.010565070 0.001852619 2 +1: GGA AM05 0 4 Ex 0.016982593 0.046067523 0.029084930 2 1: GGA AM05 0 4 Ec -0.001395164 -0.002857568 0.001462404 2 1: GGA PW86 0 1 Ex -1.183588422 -1.252296902 0.068708479 2 1: GGA PW86 0 2 Ex -1.142943430 -1.074234957 0.068708473 2 -1: GGA PW86 0 3 Ex 0.013343711 -0.098600297 0.111944008 2 -1: GGA PW86 0 4 Ex 0.001499205 0.066480573 0.064981368 2 +1: GGA PW86 0 3 Ex 0.013343711 -0.098600296 0.111944007 2 +1: GGA PW86 0 4 Ex 0.001499205 0.066480577 0.064981372 2 1: GGA B88 0 1 Ex -1.209814655 -1.309740543 0.099925888 2 1: GGA B88 0 2 Ex -0.900869637 -0.800943758 0.099925879 2 -1: GGA B88 0 3 Ex 0.101426345 -0.058548399 0.159974744 2 -1: GGA B88 0 4 Ex 0.011395546 0.080707621 0.069312075 2 +1: GGA B88 0 3 Ex 0.101426345 -0.058548398 0.159974743 2 +1: GGA B88 0 4 Ex 0.011395546 0.080707625 0.069312079 2 1: GGA C09 0 1 Ex -1.279414282 -1.318526051 0.039111769 2 1: GGA C09 0 2 Ex -1.362583068 -1.323471308 0.039111761 2 1: GGA C09 0 3 Ex -0.027304231 -0.090330240 0.063026009 2 1: GGA C09 0 4 Ex -0.003067710 0.027716495 0.030784205 2 1: GGA BH 0 1 Ex -1.259183263 -1.303846308 0.044663045 2 -1: GGA BH 0 2 Ex -1.181360573 -1.136697536 0.044663037 2 -1: GGA BH 0 3 Ex 0.025549113 -0.046285450 0.071834563 2 +1: GGA BH 0 2 Ex -1.181360573 -1.136697534 0.044663039 2 +1: GGA BH 0 3 Ex 0.025549113 -0.046285450 0.071834562 2 1: GGA BH 0 4 Ex 0.002870517 0.036805054 0.033934537 2 1: 1: iSpin dens gradDens @@ -8284,12 +8326,12 @@ 1: GGA PW91 0 1 Ex -1.334151495 -1.262740423 0.071411071 2 1: GGA PW91 0 2 Ex -1.281577476 -1.352988553 0.071411077 2 1: GGA PW91 0 3 Ex 0.136527024 0.117613239 0.018913786 2 -1: GGA PW91 0 4 Ex -0.056492338 -0.135430951 0.078938613 2 -1: GGA PBE 0 1 Ex -1.343315571 -1.272800240 0.070515331 2 -1: GGA PBE 0 2 Ex -1.297714121 -1.368229457 0.070515337 2 +1: GGA PW91 0 4 Ex -0.056492338 -0.135430950 0.078938612 2 +1: GGA PBE 0 1 Ex -1.343315571 -1.272800239 0.070515332 2 +1: GGA PBE 0 2 Ex -1.297714121 -1.368229458 0.070515337 2 1: GGA PBE 0 3 Ex 0.118420286 0.101513943 0.016906343 2 1: GGA PBE 0 4 Ex -0.049000107 -0.122670460 0.073670352 2 -1: GGA RPBE 0 1 Ex -1.222852532 -1.125380240 0.097472292 2 +1: GGA RPBE 0 1 Ex -1.222852532 -1.125380240 0.097472291 2 1: GGA RPBE 0 2 Ex -1.178910974 -1.276383271 0.097472297 2 1: GGA RPBE 0 3 Ex 0.114109788 0.088388349 0.025721439 2 1: GGA RPBE 0 4 Ex -0.047216504 -0.154734221 0.107517718 2 @@ -8303,10 +8345,10 @@ 1: GGA LYP 0 2 Ec -0.109510985 -0.118624960 0.009113975 2 1: GGA LYP 0 3 Ex 0.157359399 0.133420868 0.023938532 2 1: GGA LYP 0 3 Ec -0.050144551 -0.043668350 0.006476202 2 -1: GGA LYP 0 4 Ex -0.065112387 -0.160424585 0.095312198 2 +1: GGA LYP 0 4 Ex -0.065112387 -0.160424583 0.095312196 2 1: GGA LYP 0 4 Ec 0.020748881 0.032159232 0.011410351 2 1: GGA WC 0 1 Ex -1.331146498 -1.272472292 0.058674207 2 -1: GGA WC 0 2 Ex -1.263492049 -1.322166261 0.058674212 2 +1: GGA WC 0 2 Ex -1.263492049 -1.322166262 0.058674213 2 1: GGA WC 0 3 Ex 0.175688692 0.156886427 0.018802265 2 1: GGA WC 0 4 Ex -0.072696706 -0.145439087 0.072742381 2 1: GGA PBEJsJrLO 0 1 Ex -1.312118229 -1.250405763 0.061712466 2 @@ -8315,44 +8357,44 @@ 1: GGA PBEJsJrLO 0 4 Ex -0.057869269 -0.126815557 0.068946287 2 1: GGA PBEJsJrHEG 0 1 Ex -1.375757946 -1.327288739 0.048469206 2 1: GGA PBEJsJrHEG 0 2 Ex -1.323993569 -1.372462780 0.048469211 2 -1: GGA PBEJsJrHEG 0 3 Ex 0.134424503 0.122820385 0.011604117 2 +1: GGA PBEJsJrHEG 0 3 Ex 0.134424503 0.122820386 0.011604117 2 1: GGA PBEJsJrHEG 0 4 Ex -0.055622354 -0.106220129 0.050597775 2 1: GGA PBEGcGxLO 0 1 Ex -1.307427142 -1.251364307 0.056062835 2 1: GGA PBEGcGxLO 0 2 Ex -1.249673051 -1.305735891 0.056062840 2 -1: GGA PBEGcGxLO 0 3 Ex 0.149978913 0.134002985 0.015975928 2 +1: GGA PBEGcGxLO 0 3 Ex 0.149978913 0.134002984 0.015975929 2 1: GGA PBEGcGxLO 0 4 Ex -0.062058479 -0.126755228 0.064696749 2 1: GGA PBEGcGxHEG 0 1 Ex -1.361117804 -1.315725943 0.045391861 2 1: GGA PBEGcGxHEG 0 2 Ex -1.306171803 -1.351563669 0.045391867 2 -1: GGA PBEGcGxHEG 0 3 Ex 0.142686716 0.131061136 0.011625580 2 +1: GGA PBEGcGxHEG 0 3 Ex 0.142686716 0.131061137 0.011625579 2 1: GGA PBEGcGxHEG 0 4 Ex -0.059041104 -0.108258794 0.049217690 2 1: GGA PBESOL 0 1 Ex -1.307427142 -1.251364307 0.056062835 2 1: GGA PBESOL 0 2 Ex -1.249673051 -1.305735891 0.056062840 2 -1: GGA PBESOL 0 3 Ex 0.149978913 0.134002985 0.015975928 2 +1: GGA PBESOL 0 3 Ex 0.149978913 0.134002984 0.015975929 2 1: GGA PBESOL 0 4 Ex -0.062058479 -0.126755228 0.064696749 2 1: GGA AM05 0 1 Ex -1.264579144 -1.222901978 0.041677166 2 -1: GGA AM05 0 1 Ec -0.079709648 -0.080358938 0.000649291 2 -1: GGA AM05 0 2 Ex -1.196575072 -1.238252238 0.041677167 2 +1: GGA AM05 0 1 Ec -0.079709648 -0.080358939 0.000649291 2 +1: GGA AM05 0 2 Ex -1.196575072 -1.238252237 0.041677166 2 1: GGA AM05 0 2 Ec -0.085322300 -0.084673009 0.000649291 2 1: GGA AM05 0 3 Ex 0.176596614 0.161955003 0.014641611 2 1: GGA AM05 0 3 Ec -0.014575234 -0.014474527 0.000100707 2 -1: GGA AM05 0 4 Ex -0.073072387 -0.127850498 0.054778111 2 +1: GGA AM05 0 4 Ex -0.073072387 -0.127850497 0.054778110 2 1: GGA AM05 0 4 Ec 0.006030960 0.006576471 0.000545511 2 -1: GGA PW86 0 1 Ex -1.417357797 -1.350725157 0.066632640 2 +1: GGA PW86 0 1 Ex -1.417357797 -1.350725157 0.066632639 2 1: GGA PW86 0 2 Ex -1.368822007 -1.435454652 0.066632645 2 1: GGA PW86 0 3 Ex 0.126040335 0.110447441 0.015592894 2 1: GGA PW86 0 4 Ex -0.052153142 -0.120842542 0.068689400 2 1: GGA B88 0 1 Ex -1.280131096 -1.199691039 0.080440057 2 1: GGA B88 0 2 Ex -1.219739699 -1.300179761 0.080440062 2 -1: GGA B88 0 3 Ex 0.156827611 0.132898170 0.023929441 2 +1: GGA B88 0 3 Ex 0.156827611 0.132898169 0.023929442 2 1: GGA B88 0 4 Ex -0.064892342 -0.160153837 0.095261495 2 1: GGA C09 0 1 Ex -1.222939817 -1.159809120 0.063130697 2 1: GGA C09 0 2 Ex -1.150814951 -1.213945652 0.063130701 2 -1: GGA C09 0 3 Ex 0.187297710 0.164992603 0.022305108 2 +1: GGA C09 0 3 Ex 0.187297710 0.164992603 0.022305107 2 1: GGA C09 0 4 Ex -0.077500302 -0.160781819 0.083281518 2 1: GGA BH 0 1 Ex -1.140330557 -1.063347079 0.076983478 2 1: GGA BH 0 2 Ex -1.055446660 -1.132430143 0.076983483 2 -1: GGA BH 0 3 Ex 0.220431045 0.190202025 0.030229020 2 -1: GGA BH 0 4 Ex -0.091210258 -0.200087751 0.108877493 2 +1: GGA BH 0 3 Ex 0.220431045 0.190202025 0.030229021 2 +1: GGA BH 0 4 Ex -0.091210258 -0.200087752 0.108877494 2 1: 1: iSpin dens gradDens 1: 1 0.014854966 -0.095674077 0.005876470 0.129231542 @@ -8361,25 +8403,25 @@ 1: 4 -0.001431423 -0.016100607 0.058272129 -0.094314102 1: GGA PW91 0 1 Ex -0.705952749 -0.080241447 0.625711301 2 1: GGA PW91 0 2 Ex -0.706220153 -1.331931460 0.625711307 2 -1: GGA PW91 0 3 Ex -0.000106599 0.244268707 0.244375307 2 +1: GGA PW91 0 3 Ex -0.000106599 0.244268708 0.244375307 2 1: GGA PW91 0 4 Ex -0.000190155 0.302767253 0.302957408 2 1: GGA PBE 0 1 Ex -0.477502720 -0.568201429 0.090698710 2 1: GGA PBE 0 2 Ex -0.471905467 -0.381206764 0.090698702 2 -1: GGA PBE 0 3 Ex 0.002231312 -0.033609912 0.035841223 2 +1: GGA PBE 0 3 Ex 0.002231312 -0.033609911 0.035841223 2 1: GGA PBE 0 4 Ex 0.003980278 -0.039699813 0.043680091 2 1: GGA RPBE 0 1 Ex -0.547705028 -0.550344128 0.002639100 2 1: GGA RPBE 0 2 Ex -0.522713460 -0.520074367 0.002639093 2 1: GGA RPBE 0 3 Ex 0.009962740 0.008907607 0.001055133 2 -1: GGA RPBE 0 4 Ex 0.017771824 0.016507700 0.001264124 2 +1: GGA RPBE 0 4 Ex 0.017771824 0.016507701 0.001264123 2 1: GGA revPBE 0 1 Ex -0.527027692 -0.721892438 0.194864746 2 1: GGA revPBE 0 2 Ex -0.536800211 -0.341935473 0.194864738 2 -1: GGA revPBE 0 3 Ex -0.003895757 -0.080862336 0.076966579 2 -1: GGA revPBE 0 4 Ex -0.006949364 -0.100816489 0.093867125 2 +1: GGA revPBE 0 3 Ex -0.003895757 -0.080862335 0.076966578 2 +1: GGA revPBE 0 4 Ex -0.006949364 -0.100816489 0.093867126 2 1: GGA LYP 0 1 Ex -0.313413667 -1.296946854 0.983533186 2 1: GGA LYP 0 1 Ec -0.121535013 0.109775898 0.231310911 2 1: GGA LYP 0 2 Ex -0.313278258 0.670254928 0.983533186 2 1: GGA LYP 0 2 Ec -0.047015515 -0.278326426 0.231310911 2 -1: GGA LYP 0 3 Ex 0.000053980 -0.385416271 0.385470251 2 +1: GGA LYP 0 3 Ex 0.000053980 -0.385416270 0.385470250 2 1: GGA LYP 0 3 Ec 0.029706754 0.116227042 0.086520288 2 1: GGA LYP 0 4 Ex 0.000096291 -0.475357349 0.475453640 2 1: GGA LYP 0 4 Ec 0.052991770 0.167129298 0.114137528 2 @@ -8389,7 +8431,7 @@ 1: GGA WC 0 4 Ex 0.003034085 -0.042458266 0.045492352 2 1: GGA PBEJsJrLO 0 1 Ex -0.453032289 -0.573186081 0.120153792 2 1: GGA PBEJsJrLO 0 2 Ex -0.453173275 -0.333019490 0.120153785 2 -1: GGA PBEJsJrLO 0 3 Ex -0.000056203 -0.047517902 0.047461699 2 +1: GGA PBEJsJrLO 0 3 Ex -0.000056203 -0.047517903 0.047461699 2 1: GGA PBEJsJrLO 0 4 Ex -0.000100257 -0.057976560 0.057876303 2 1: GGA PBEJsJrHEG 0 1 Ex -0.423453121 -0.485520936 0.062067815 2 1: GGA PBEJsJrHEG 0 2 Ex -0.415028432 -0.352960623 0.062067809 2 @@ -8397,39 +8439,39 @@ 1: GGA PBEJsJrHEG 0 4 Ex 0.005990904 -0.023900627 0.029891531 2 1: GGA PBEGcGxLO 0 1 Ex -0.437550587 -0.575829969 0.138279383 2 1: GGA PBEGcGxLO 0 2 Ex -0.440913870 -0.302634494 0.138279376 2 -1: GGA PBEGcGxLO 0 3 Ex -0.001340753 -0.055946904 0.054606151 2 +1: GGA PBEGcGxLO 0 3 Ex -0.001340753 -0.055946905 0.054606152 2 1: GGA PBEGcGxLO 0 4 Ex -0.002391673 -0.069007380 0.066615706 2 1: GGA PBEGcGxHEG 0 1 Ex -0.414711618 -0.487382088 0.072670470 2 1: GGA PBEGcGxHEG 0 2 Ex -0.408403115 -0.335732651 0.072670464 2 1: GGA PBEGcGxHEG 0 3 Ex 0.002514848 -0.026196407 0.028711255 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.004486058 -0.030514958 0.035001016 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.004486058 -0.030514959 0.035001017 2 1: GGA PBESOL 0 1 Ex -0.437550587 -0.575829969 0.138279383 2 1: GGA PBESOL 0 2 Ex -0.440913870 -0.302634494 0.138279376 2 -1: GGA PBESOL 0 3 Ex -0.001340753 -0.055946904 0.054606151 2 +1: GGA PBESOL 0 3 Ex -0.001340753 -0.055946905 0.054606152 2 1: GGA PBESOL 0 4 Ex -0.002391673 -0.069007380 0.066615706 2 1: GGA AM05 0 1 Ex -0.266031028 -0.929756065 0.663725038 2 1: GGA AM05 0 1 Ec -0.040008830 -0.039517879 0.000490951 2 -1: GGA AM05 0 2 Ex -0.263246796 0.400478242 0.663725038 2 +1: GGA AM05 0 2 Ex -0.263246796 0.400478241 0.663725038 2 1: GGA AM05 0 2 Ec -0.043554693 -0.044045644 0.000490951 2 1: GGA AM05 0 3 Ex 0.001109917 -0.259017345 0.260127262 2 1: GGA AM05 0 3 Ec -0.001413537 -0.001219510 0.000194027 2 -1: GGA AM05 0 4 Ex 0.001979903 -0.318875425 0.320855328 2 +1: GGA AM05 0 4 Ex 0.001979903 -0.318875426 0.320855329 2 1: GGA AM05 0 4 Ec -0.002521509 -0.002285081 0.000236429 2 1: GGA PW86 0 1 Ex -0.409028673 -0.809367683 0.400339010 2 1: GGA PW86 0 2 Ex -0.405030887 -0.004691886 0.400339002 2 -1: GGA PW86 0 3 Ex 0.001593693 -0.155482820 0.157076513 2 -1: GGA PW86 0 4 Ex 0.002842877 -0.190589022 0.193431899 2 +1: GGA PW86 0 3 Ex 0.001593693 -0.155482819 0.157076513 2 +1: GGA PW86 0 4 Ex 0.002842877 -0.190589023 0.193431900 2 1: GGA B88 0 1 Ex -0.313393169 -1.296895353 0.983502184 2 1: GGA B88 0 2 Ex -0.313259204 0.670242969 0.983502173 2 1: GGA B88 0 3 Ex 0.000053404 -0.385404655 0.385458059 2 -1: GGA B88 0 4 Ex 0.000095264 -0.475343443 0.475438707 2 +1: GGA B88 0 4 Ex 0.000095264 -0.475343443 0.475438708 2 1: GGA C09 0 1 Ex -0.494134182 -0.740013530 0.245879348 2 1: GGA C09 0 2 Ex -0.555219094 -0.309339755 0.245879339 2 1: GGA C09 0 3 Ex -0.024351136 -0.122245897 0.097894760 2 -1: GGA C09 0 4 Ex -0.043438264 -0.161442777 0.118004513 2 +1: GGA C09 0 4 Ex -0.043438264 -0.161442778 0.118004514 2 1: GGA BH 0 1 Ex -0.421322037 -0.804925195 0.383603158 2 1: GGA BH 0 2 Ex -0.416224262 -0.032621112 0.383603150 2 -1: GGA BH 0 3 Ex 0.002032198 -0.148480314 0.150512512 2 +1: GGA BH 0 3 Ex 0.002032198 -0.148480313 0.150512511 2 1: GGA BH 0 4 Ex 0.003625093 -0.181719163 0.185344257 2 1: 1: iSpin dens gradDens @@ -8439,11 +8481,11 @@ 1: 4 0.346921040 3.166481632 -5.909019704 1.656750813 1: GGA PW91 0 1 Ex -1.320533445 -1.248049668 0.072483777 2 1: GGA PW91 0 2 Ex -1.585426793 -1.657910602 0.072483809 2 -1: GGA PW91 0 3 Ex 0.039357376 0.045750133 0.006392757 2 +1: GGA PW91 0 3 Ex 0.039357376 0.045750132 0.006392756 2 1: GGA PW91 0 4 Ex 0.114893102 0.029145228 0.085747874 2 1: GGA PBE 0 1 Ex -1.252727264 -1.187688020 0.065039243 2 -1: GGA PBE 0 2 Ex -1.245281032 -1.310320308 0.065039276 2 -1: GGA PBE 0 3 Ex -0.001106348 -0.035625025 0.034518677 2 +1: GGA PBE 0 2 Ex -1.245281032 -1.310320309 0.065039276 2 +1: GGA PBE 0 3 Ex -0.001106348 -0.035625026 0.034518678 2 1: GGA PBE 0 4 Ex -0.003229679 -0.066381154 0.063151474 2 1: GGA RPBE 0 1 Ex -1.235545129 -1.151241858 0.084303271 2 1: GGA RPBE 0 2 Ex -1.457400729 -1.541704033 0.084303304 2 @@ -8451,39 +8493,39 @@ 1: GGA RPBE 0 4 Ex 0.096226191 0.007581248 0.088644943 2 1: GGA revPBE 0 1 Ex -1.222597159 -1.150518783 0.072078377 2 1: GGA revPBE 0 2 Ex -1.286349527 -1.358427937 0.072078410 2 -1: GGA revPBE 0 3 Ex 0.009472212 -0.045496519 0.054968730 2 +1: GGA revPBE 0 3 Ex 0.009472212 -0.045496520 0.054968731 2 1: GGA revPBE 0 4 Ex 0.027651533 -0.036609229 0.064260762 2 1: GGA LYP 0 1 Ex -1.205921722 -1.160228700 0.045693022 2 1: GGA LYP 0 1 Ec -0.047438708 -0.007279758 0.040158950 2 1: GGA LYP 0 2 Ex -0.881895073 -0.927588094 0.045693022 2 1: GGA LYP 0 2 Ec -0.170494078 -0.210653028 0.040158950 2 -1: GGA LYP 0 3 Ex -0.048143295 -0.157763741 0.109620446 2 +1: GGA LYP 0 3 Ex -0.048143295 -0.157763744 0.109620449 2 1: GGA LYP 0 3 Ec 0.018283345 0.033981460 0.015698115 2 1: GGA LYP 0 4 Ex -0.140541191 -0.155664080 0.015122888 2 1: GGA LYP 0 4 Ec 0.053373228 0.001701231 0.051671997 2 1: GGA WC 0 1 Ex -1.303028493 -1.258989942 0.044038551 2 1: GGA WC 0 2 Ex -1.224258421 -1.268297003 0.044038582 2 -1: GGA WC 0 3 Ex -0.011703515 -0.043144300 0.031440785 2 +1: GGA WC 0 3 Ex -0.011703515 -0.043144302 0.031440786 2 1: GGA WC 0 4 Ex -0.034165214 -0.074161823 0.039996609 2 1: GGA PBEJsJrLO 0 1 Ex -1.255862361 -1.206661883 0.049200478 2 -1: GGA PBEJsJrLO 0 2 Ex -1.171705755 -1.220906264 0.049200509 2 +1: GGA PBEJsJrLO 0 2 Ex -1.171705755 -1.220906265 0.049200509 2 1: GGA PBEJsJrLO 0 3 Ex -0.012503837 -0.047818684 0.035314847 2 1: GGA PBEJsJrLO 0 4 Ex -0.036501534 -0.081121634 0.044620100 2 1: GGA PBEJsJrHEG 0 1 Ex -1.273686082 -1.228909748 0.044776334 2 1: GGA PBEJsJrHEG 0 2 Ex -1.145079523 -1.189855889 0.044776366 2 -1: GGA PBEJsJrHEG 0 3 Ex -0.019108130 -0.042803299 0.023695168 2 +1: GGA PBEJsJrHEG 0 3 Ex -0.019108130 -0.042803300 0.023695169 2 1: GGA PBEJsJrHEG 0 4 Ex -0.055780964 -0.099281389 0.043500425 2 1: GGA PBEGcGxLO 0 1 Ex -1.259464446 -1.218332988 0.041131458 2 -1: GGA PBEGcGxLO 0 2 Ex -1.128383792 -1.169515281 0.041131489 2 -1: GGA PBEGcGxLO 0 3 Ex -0.019475727 -0.055385400 0.035909673 2 +1: GGA PBEGcGxLO 0 2 Ex -1.128383792 -1.169515280 0.041131489 2 +1: GGA PBEGcGxLO 0 3 Ex -0.019475727 -0.055385401 0.035909674 2 1: GGA PBEGcGxLO 0 4 Ex -0.056854062 -0.091968582 0.035114520 2 1: GGA PBEGcGxHEG 0 1 Ex -1.274268367 -1.235525782 0.038742585 2 1: GGA PBEGcGxHEG 0 2 Ex -1.118201808 -1.156944424 0.038742616 2 -1: GGA PBEGcGxHEG 0 3 Ex -0.023188088 -0.047141114 0.023953026 2 +1: GGA PBEGcGxHEG 0 3 Ex -0.023188088 -0.047141114 0.023953027 2 1: GGA PBEGcGxHEG 0 4 Ex -0.067691284 -0.104147781 0.036456497 2 1: GGA PBESOL 0 1 Ex -1.259464446 -1.218332988 0.041131458 2 -1: GGA PBESOL 0 2 Ex -1.128383792 -1.169515281 0.041131489 2 -1: GGA PBESOL 0 3 Ex -0.019475727 -0.055385400 0.035909673 2 +1: GGA PBESOL 0 2 Ex -1.128383792 -1.169515280 0.041131489 2 +1: GGA PBESOL 0 3 Ex -0.019475727 -0.055385401 0.035909674 2 1: GGA PBESOL 0 4 Ex -0.056854062 -0.091968582 0.035114520 2 1: GGA AM05 0 1 Ex -1.221561503 -1.211447630 0.010113873 2 1: GGA AM05 0 1 Ec -0.064280550 -0.065490303 0.001209753 2 @@ -8491,23 +8533,23 @@ 1: GGA AM05 0 2 Ec -0.104735209 -0.103525456 0.001209753 2 1: GGA AM05 0 3 Ex -0.064168591 -0.132609399 0.068440807 2 1: GGA AM05 0 3 Ec 0.006010680 0.006372259 0.000361579 2 -1: GGA AM05 0 4 Ex -0.187322665 -0.175536911 0.011785754 2 +1: GGA AM05 0 4 Ex -0.187322665 -0.175536912 0.011785753 2 1: GGA AM05 0 4 Ec 0.017546538 0.018817258 0.001270720 2 1: GGA PW86 0 1 Ex -1.243411466 -1.178788695 0.064622771 2 1: GGA PW86 0 2 Ex -1.105745578 -1.170368383 0.064622804 2 -1: GGA PW86 0 3 Ex -0.020454149 -0.081106335 0.060652186 2 +1: GGA PW86 0 3 Ex -0.020454149 -0.081106336 0.060652187 2 1: GGA PW86 0 4 Ex -0.059710298 -0.113429469 0.053719170 2 -1: GGA B88 0 1 Ex -1.204639046 -1.158986262 0.045652784 2 +1: GGA B88 0 1 Ex -1.204639046 -1.158986262 0.045652783 2 1: GGA B88 0 2 Ex -0.881329334 -0.926982150 0.045652816 2 1: GGA B88 0 3 Ex -0.048036773 -0.157622123 0.109585350 2 1: GGA B88 0 4 Ex -0.140230232 -0.155318775 0.015088543 2 1: GGA C09 0 1 Ex -1.238037800 -1.210963971 0.027073829 2 1: GGA C09 0 2 Ex -1.007512459 -1.034586319 0.027073860 2 1: GGA C09 0 3 Ex -0.034251039 -0.107944832 0.073693793 2 -1: GGA C09 0 4 Ex -0.099986548 -0.105952494 0.005965946 2 +1: GGA C09 0 4 Ex -0.099986548 -0.105952495 0.005965946 2 1: GGA BH 0 1 Ex -1.244976416 -1.208061763 0.036914653 2 1: GGA BH 0 2 Ex -1.135028512 -1.171943195 0.036914683 2 -1: GGA BH 0 3 Ex -0.016335861 -0.068471760 0.052135899 2 +1: GGA BH 0 3 Ex -0.016335861 -0.068471761 0.052135900 2 1: GGA BH 0 4 Ex -0.047688082 -0.072383147 0.024695065 2 1: 1: iSpin dens gradDens @@ -8519,9 +8561,9 @@ 1: GGA PW91 0 2 Ex -0.460120689 -0.436995340 0.023125349 2 1: GGA PW91 0 3 Ex 0.358813874 0.415706952 0.056893078 2 1: GGA PW91 0 4 Ex -0.194199283 -0.093389971 0.100809312 2 -1: GGA PBE 0 1 Ex -0.691872148 -0.715945073 0.024072925 2 +1: GGA PBE 0 1 Ex -0.691872148 -0.715945074 0.024072926 2 1: GGA PBE 0 2 Ex -0.712866985 -0.688794052 0.024072933 2 -1: GGA PBE 0 3 Ex 0.104076251 0.163327623 0.059251371 2 +1: GGA PBE 0 3 Ex 0.104076251 0.163327623 0.059251372 2 1: GGA PBE 0 4 Ex -0.056328740 0.048661299 0.104990039 2 1: GGA RPBE 0 1 Ex -0.672665906 -0.702632513 0.029966607 2 1: GGA RPBE 0 2 Ex -0.689828445 -0.659861830 0.029966614 2 @@ -8546,8 +8588,8 @@ 1: GGA PBEJsJrLO 0 1 Ex -0.695980218 -0.715156021 0.019175803 2 1: GGA PBEJsJrLO 0 2 Ex -0.717820542 -0.698644732 0.019175810 2 1: GGA PBEJsJrLO 0 3 Ex 0.108267521 0.155466111 0.047198590 2 -1: GGA PBEJsJrLO 0 4 Ex -0.058597163 0.025036086 0.083633248 2 -1: GGA PBEJsJrHEG 0 1 Ex -0.660511572 -0.677076707 0.016565135 2 +1: GGA PBEJsJrLO 0 4 Ex -0.058597163 0.025036085 0.083633248 2 +1: GGA PBEJsJrHEG 0 1 Ex -0.660511572 -0.677076707 0.016565136 2 1: GGA PBEJsJrHEG 0 2 Ex -0.691209652 -0.674644510 0.016565143 2 1: GGA PBEJsJrHEG 0 3 Ex 0.152177466 0.192949711 0.040772244 2 1: GGA PBEJsJrHEG 0 4 Ex -0.082362353 -0.010116271 0.072246082 2 @@ -8584,7 +8626,7 @@ 1: GGA C09 0 3 Ex 0.046487382 0.084599572 0.038112190 2 1: GGA C09 0 4 Ex -0.025160165 0.042372405 0.067532570 2 1: GGA BH 0 1 Ex -0.893503986 -0.909104564 0.015600578 2 -1: GGA BH 0 2 Ex -0.881838016 -0.866237430 0.015600585 2 +1: GGA BH 0 2 Ex -0.881838016 -0.866237431 0.015600585 2 1: GGA BH 0 3 Ex -0.057830908 -0.017800714 0.040030194 2 1: GGA BH 0 4 Ex 0.031299573 0.102354352 0.071054780 2 1: @@ -8603,7 +8645,7 @@ 1: GGA PBE 0 4 Ex 0.112490274 0.182243882 0.069753608 2 1: GGA RPBE 0 1 Ex -1.223450724 -1.194523243 0.028927481 2 1: GGA RPBE 0 2 Ex -1.229357832 -1.258285304 0.028927472 2 -1: GGA RPBE 0 3 Ex 0.006929973 -0.190296961 0.197226934 2 +1: GGA RPBE 0 3 Ex 0.006929973 -0.190296962 0.197226934 2 1: GGA RPBE 0 4 Ex 0.014742176 0.101658681 0.086916505 2 1: GGA revPBE 0 1 Ex -1.139943689 -1.061444142 0.078499548 2 1: GGA revPBE 0 2 Ex -1.172850337 -1.251349875 0.078499538 2 @@ -8622,7 +8664,7 @@ 1: GGA WC 0 3 Ex 0.065265469 -0.061259503 0.126524972 2 1: GGA WC 0 4 Ex 0.138839659 0.189063343 0.050223684 2 1: GGA PBEJsJrLO 0 1 Ex -1.083033908 -1.032777976 0.050255932 2 -1: GGA PBEJsJrLO 0 2 Ex -1.144123703 -1.194379629 0.050255925 2 +1: GGA PBEJsJrLO 0 2 Ex -1.144123703 -1.194379628 0.050255925 2 1: GGA PBEJsJrLO 0 3 Ex 0.071668001 -0.049869759 0.121537760 2 1: GGA PBEJsJrLO 0 4 Ex 0.152459807 0.199523400 0.047063593 2 1: GGA PBEJsJrHEG 0 1 Ex -1.066659007 -1.033235504 0.033423503 2 @@ -8631,31 +8673,31 @@ 1: GGA PBEJsJrHEG 0 4 Ex 0.171413613 0.219492104 0.048078491 2 1: GGA PBEGcGxLO 0 1 Ex -1.063477398 -1.011749544 0.051727855 2 1: GGA PBEGcGxLO 0 2 Ex -1.133784750 -1.185512597 0.051727847 2 -1: GGA PBEGcGxLO 0 3 Ex 0.082481654 -0.017115237 0.099596891 2 +1: GGA PBEGcGxLO 0 3 Ex 0.082481654 -0.017115237 0.099596892 2 1: GGA PBEGcGxLO 0 4 Ex 0.175463762 0.211918540 0.036454778 2 1: GGA PBEGcGxHEG 0 1 Ex -1.055562381 -1.021706225 0.033856156 2 1: GGA PBEGcGxHEG 0 2 Ex -1.130134935 -1.163991084 0.033856149 2 -1: GGA PBEGcGxHEG 0 3 Ex 0.087485411 -0.010287460 0.097772871 2 -1: GGA PBEGcGxHEG 0 4 Ex 0.186108287 0.225286177 0.039177891 2 +1: GGA PBEGcGxHEG 0 3 Ex 0.087485411 -0.010287460 0.097772872 2 +1: GGA PBEGcGxHEG 0 4 Ex 0.186108287 0.225286178 0.039177891 2 1: GGA PBESOL 0 1 Ex -1.063477398 -1.011749544 0.051727855 2 1: GGA PBESOL 0 2 Ex -1.133784750 -1.185512597 0.051727847 2 -1: GGA PBESOL 0 3 Ex 0.082481654 -0.017115237 0.099596891 2 +1: GGA PBESOL 0 3 Ex 0.082481654 -0.017115237 0.099596892 2 1: GGA PBESOL 0 4 Ex 0.175463762 0.211918540 0.036454778 2 1: GGA AM05 0 1 Ex -0.882518196 -0.772488671 0.110029525 2 1: GGA AM05 0 1 Ec -0.103746338 -0.104533580 0.000787242 2 1: GGA AM05 0 2 Ex -1.016440236 -1.126469761 0.110029525 2 1: GGA AM05 0 2 Ec -0.088421965 -0.087634723 0.000787242 2 -1: GGA AM05 0 3 Ex 0.157111756 0.146618871 0.010492884 2 +1: GGA AM05 0 3 Ex 0.157111756 0.146618872 0.010492884 2 1: GGA AM05 0 3 Ec -0.017977915 -0.012431190 0.005546725 2 -1: GGA AM05 0 4 Ex 0.334224864 0.317113230 0.017111634 2 +1: GGA AM05 0 4 Ex 0.334224864 0.317113229 0.017111634 2 1: GGA AM05 0 4 Ec -0.038244536 -0.040694208 0.002449672 2 1: GGA PW86 0 1 Ex -1.014868067 -0.916072460 0.098795607 2 1: GGA PW86 0 2 Ex -1.075926725 -1.174722324 0.098795599 2 1: GGA PW86 0 3 Ex 0.071631472 -0.141251801 0.212883273 2 -1: GGA PW86 0 4 Ex 0.152382099 0.232660420 0.080278321 2 -1: GGA B88 0 1 Ex -0.914867463 -0.736695761 0.178171702 2 +1: GGA PW86 0 4 Ex 0.152382099 0.232660419 0.080278321 2 +1: GGA B88 0 1 Ex -0.914867463 -0.736695761 0.178171701 2 1: GGA B88 0 2 Ex -1.023019099 -1.201190791 0.178171692 2 -1: GGA B88 0 3 Ex 0.126878992 -0.005105639 0.131984630 2 +1: GGA B88 0 3 Ex 0.126878992 -0.005105639 0.131984631 2 1: GGA B88 0 4 Ex 0.269910507 0.296257377 0.026346870 2 1: GGA C09 0 1 Ex -1.020087562 -0.910700556 0.109387006 2 1: GGA C09 0 2 Ex -1.105933014 -1.215320011 0.109386997 2 @@ -8672,7 +8714,7 @@ 1: 3 -0.081334778 0.566971572 -0.079495381 -0.841434725 1: 4 0.028453788 -0.653383211 -0.930905334 -0.134622202 1: GGA PW91 0 1 Ex -0.503330213 -0.547590987 0.044260774 2 -1: GGA PW91 0 2 Ex -0.260752293 -0.216491500 0.044260792 2 +1: GGA PW91 0 2 Ex -0.260752293 -0.216491500 0.044260793 2 1: GGA PW91 0 3 Ex 0.270363542 0.231540723 0.038822819 2 1: GGA PW91 0 4 Ex -0.094582749 -0.148799082 0.054216333 2 1: GGA PBE 0 1 Ex -0.678998364 -0.720006723 0.041008360 2 @@ -8690,10 +8732,10 @@ 1: GGA LYP 0 1 Ex -0.649368406 -0.695509193 0.046140787 2 1: GGA LYP 0 1 Ec -0.284700593 -0.386113526 0.101412933 2 1: GGA LYP 0 2 Ex -0.654930088 -0.608789301 0.046140787 2 -1: GGA LYP 0 2 Ec -0.474004977 -0.372592044 0.101412933 2 +1: GGA LYP 0 2 Ec -0.474004977 -0.372592043 0.101412933 2 1: GGA LYP 0 3 Ex -0.006198734 -0.044285085 0.038086351 2 1: GGA LYP 0 3 Ec -0.210987890 -0.303121744 0.092133854 2 -1: GGA LYP 0 4 Ex 0.002168537 -0.047531780 0.049700317 2 +1: GGA LYP 0 4 Ex 0.002168537 -0.047531781 0.049700317 2 1: GGA LYP 0 4 Ec 0.073811042 -0.059504662 0.133315704 2 1: GGA WC 0 1 Ex -0.642358174 -0.683239115 0.040880941 2 1: GGA WC 0 2 Ex -0.618921238 -0.578040280 0.040880958 2 @@ -8702,7 +8744,7 @@ 1: GGA PBEJsJrLO 0 1 Ex -0.654015726 -0.692542766 0.038527040 2 1: GGA PBEJsJrLO 0 2 Ex -0.624273892 -0.585746835 0.038527057 2 1: GGA PBEJsJrLO 0 3 Ex 0.033148555 -0.000596447 0.033745002 2 -1: GGA PBEJsJrLO 0 4 Ex -0.011596539 -0.058650698 0.047054158 2 +1: GGA PBEJsJrLO 0 4 Ex -0.011596539 -0.058650698 0.047054159 2 1: GGA PBEJsJrHEG 0 1 Ex -0.658271406 -0.686435160 0.028163755 2 1: GGA PBEJsJrHEG 0 2 Ex -0.579861025 -0.551697253 0.028163771 2 1: GGA PBEJsJrHEG 0 3 Ex 0.087391747 0.062723005 0.024668743 2 @@ -8721,7 +8763,7 @@ 1: GGA PBESOL 0 4 Ex -0.010093835 -0.054323769 0.044229934 2 1: GGA AM05 0 1 Ex -0.598404776 -0.624628037 0.026223261 2 1: GGA AM05 0 1 Ec -0.059674780 -0.059394155 0.000280625 2 -1: GGA AM05 0 2 Ex -0.571199339 -0.544976077 0.026223261 2 +1: GGA AM05 0 2 Ex -0.571199339 -0.544976078 0.026223261 2 1: GGA AM05 0 2 Ec -0.090828072 -0.091108697 0.000280625 2 1: GGA AM05 0 3 Ex 0.030321632 0.008835461 0.021486171 2 1: GGA AM05 0 3 Ec -0.034721685 -0.034475879 0.000245806 2 @@ -8737,8 +8779,8 @@ 1: GGA B88 0 4 Ex 0.002189553 -0.047499425 0.049688977 2 1: GGA C09 0 1 Ex -0.637334420 -0.684304882 0.046970462 2 1: GGA C09 0 2 Ex -0.702031981 -0.655061502 0.046970479 2 -1: GGA C09 0 3 Ex -0.072108218 -0.113252000 0.041143781 2 -1: GGA C09 0 4 Ex 0.025226011 -0.032149970 0.057375980 2 +1: GGA C09 0 3 Ex -0.072108218 -0.113252000 0.041143782 2 +1: GGA C09 0 4 Ex 0.025226011 -0.032149970 0.057375981 2 1: GGA BH 0 1 Ex -0.582692288 -0.642653280 0.059960992 2 1: GGA BH 0 2 Ex -0.673702551 -0.613741542 0.059961009 2 1: GGA BH 0 3 Ex -0.101434859 -0.153438662 0.052003803 2 @@ -8754,33 +8796,33 @@ 1: GGA PW91 0 3 Ex -0.000202784 0.082160469 0.082363253 2 1: GGA PW91 0 4 Ex 0.001848949 0.082418674 0.080569725 2 1: GGA PBE 0 1 Ex -1.608987645 -1.644492526 0.035504880 2 -1: GGA PBE 0 2 Ex -1.288905610 -1.253400746 0.035504863 2 +1: GGA PBE 0 2 Ex -1.288905610 -1.253400747 0.035504862 2 1: GGA PBE 0 3 Ex 0.007299673 0.094911441 0.087611768 2 1: GGA PBE 0 4 Ex -0.066557082 0.028425686 0.094982767 2 1: GGA RPBE 0 1 Ex -1.618448609 -1.650854876 0.032406266 2 1: GGA RPBE 0 2 Ex -1.542835785 -1.510429536 0.032406249 2 1: GGA RPBE 0 3 Ex 0.001724398 0.084986083 0.083261685 2 -1: GGA RPBE 0 4 Ex -0.015722747 0.071332096 0.087054843 2 +1: GGA RPBE 0 4 Ex -0.015722747 0.071332095 0.087054842 2 1: GGA revPBE 0 1 Ex -1.610094747 -1.651147904 0.041053157 2 1: GGA revPBE 0 2 Ex -1.329975160 -1.288922021 0.041053139 2 1: GGA revPBE 0 3 Ex 0.006388304 0.103355773 0.096967469 2 -1: GGA revPBE 0 4 Ex -0.058247387 0.051102680 0.109350067 2 +1: GGA revPBE 0 4 Ex -0.058247387 0.051102679 0.109350066 2 1: GGA LYP 0 1 Ex -1.592742632 -1.652470726 0.059728094 2 1: GGA LYP 0 1 Ec -0.043320019 -0.051002355 0.007682337 2 -1: GGA LYP 0 2 Ex -0.879522654 -0.819794562 0.059728093 2 +1: GGA LYP 0 2 Ex -0.879522654 -0.819794561 0.059728094 2 1: GGA LYP 0 2 Ec -0.257598295 -0.249915958 0.007682337 2 1: GGA LYP 0 3 Ex 0.016265432 0.146822628 0.130557196 2 1: GGA LYP 0 3 Ec -0.004886751 0.019093241 0.023979992 2 1: GGA LYP 0 4 Ex -0.148305231 0.009633931 0.157939162 2 1: GGA LYP 0 4 Ec 0.044556505 0.065659219 0.021102715 2 1: GGA WC 0 1 Ex -1.609513281 -1.644008767 0.034495486 2 -1: GGA WC 0 2 Ex -1.249848687 -1.215353217 0.034495470 2 +1: GGA WC 0 2 Ex -1.249848687 -1.215353219 0.034495468 2 1: GGA WC 0 3 Ex 0.008202378 0.092476260 0.084273882 2 1: GGA WC 0 4 Ex -0.074787783 0.017401745 0.092189528 2 1: GGA PBEJsJrLO 0 1 Ex -1.612766817 -1.640363284 0.027596467 2 1: GGA PBEJsJrLO 0 2 Ex -1.199923862 -1.172327413 0.027596449 2 -1: GGA PBEJsJrLO 0 3 Ex 0.009415144 0.075093053 0.065677909 2 -1: GGA PBEJsJrLO 0 4 Ex -0.085845562 -0.012284714 0.073560848 2 +1: GGA PBEJsJrLO 0 3 Ex 0.009415144 0.075093057 0.065677913 2 +1: GGA PBEJsJrLO 0 4 Ex -0.085845562 -0.012284713 0.073560849 2 1: GGA PBEJsJrHEG 0 1 Ex -1.612004071 -1.636453684 0.024449613 2 1: GGA PBEJsJrHEG 0 2 Ex -1.172681571 -1.148231974 0.024449597 2 1: GGA PBEJsJrHEG 0 3 Ex 0.010019027 0.070370838 0.060351811 2 @@ -8788,29 +8830,29 @@ 1: GGA PBEGcGxLO 0 1 Ex -1.613763219 -1.638221859 0.024458640 2 1: GGA PBEGcGxLO 0 2 Ex -1.147837444 -1.123378822 0.024458622 2 1: GGA PBEGcGxLO 0 3 Ex 0.010625731 0.067420900 0.056795169 2 -1: GGA PBEGcGxLO 0 4 Ex -0.096883475 -0.031841964 0.065041512 2 +1: GGA PBEGcGxLO 0 4 Ex -0.096883475 -0.031841965 0.065041510 2 1: GGA PBEGcGxHEG 0 1 Ex -1.613679569 -1.634871440 0.021191871 2 1: GGA PBEGcGxHEG 0 2 Ex -1.140168006 -1.118976152 0.021191854 2 1: GGA PBEGcGxHEG 0 3 Ex 0.010798730 0.062164377 0.051365647 2 -1: GGA PBEGcGxHEG 0 4 Ex -0.098460845 -0.041869986 0.056590859 2 +1: GGA PBEGcGxHEG 0 4 Ex -0.098460845 -0.041869987 0.056590859 2 1: GGA PBESOL 0 1 Ex -1.613763219 -1.638221859 0.024458640 2 1: GGA PBESOL 0 2 Ex -1.147837444 -1.123378822 0.024458622 2 1: GGA PBESOL 0 3 Ex 0.010625731 0.067420900 0.056795169 2 -1: GGA PBESOL 0 4 Ex -0.096883475 -0.031841964 0.065041512 2 +1: GGA PBESOL 0 4 Ex -0.096883475 -0.031841965 0.065041510 2 1: GGA AM05 0 1 Ex -1.614136451 -1.631897526 0.017761076 2 1: GGA AM05 0 1 Ec -0.063072563 -0.060354079 0.002718484 2 -1: GGA AM05 0 2 Ex -0.772320582 -0.754559508 0.017761074 2 +1: GGA AM05 0 2 Ex -0.772320582 -0.754559506 0.017761076 2 1: GGA AM05 0 2 Ec -0.141242388 -0.143960872 0.002718484 2 -1: GGA AM05 0 3 Ex 0.019198142 0.048538387 0.029340245 2 +1: GGA AM05 0 3 Ex 0.019198142 0.048538383 0.029340241 2 1: GGA AM05 0 3 Ec -0.001782712 -0.008866416 0.007083704 2 -1: GGA AM05 0 4 Ex -0.175045149 -0.129119535 0.045925614 2 +1: GGA AM05 0 4 Ex -0.175045149 -0.129119534 0.045925615 2 1: GGA AM05 0 4 Ec 0.016254444 0.008940757 0.007313686 2 1: GGA PW86 0 1 Ex -1.597969974 -1.637839268 0.039869293 2 1: GGA PW86 0 2 Ex -1.133375274 -1.093505999 0.039869275 2 1: GGA PW86 0 3 Ex 0.010595375 0.103040516 0.092445141 2 -1: GGA PW86 0 4 Ex -0.096606695 0.009400703 0.106007397 2 +1: GGA PW86 0 4 Ex -0.096606695 0.009400702 0.106007397 2 1: GGA B88 0 1 Ex -1.590464999 -1.650154031 0.059689032 2 -1: GGA B88 0 2 Ex -0.878965827 -0.819276814 0.059689013 2 +1: GGA B88 0 2 Ex -0.878965827 -0.819276813 0.059689014 2 1: GGA B88 0 3 Ex 0.016226188 0.146688294 0.130462106 2 1: GGA B88 0 4 Ex -0.147947411 0.009887415 0.157834826 2 1: GGA C09 0 1 Ex -1.610244191 -1.641883095 0.031638904 2 @@ -8818,42 +8860,42 @@ 1: GGA C09 0 3 Ex 0.014454274 0.078518581 0.064064307 2 1: GGA C09 0 4 Ex -0.131791424 -0.048687235 0.083104189 2 1: GGA BH 0 1 Ex -1.617539438 -1.642392588 0.024853150 2 -1: GGA BH 0 2 Ex -1.167168541 -1.142315408 0.024853133 2 +1: GGA BH 0 2 Ex -1.167168541 -1.142315409 0.024853132 2 1: GGA BH 0 3 Ex 0.010270992 0.063877344 0.053606352 2 -1: GGA BH 0 4 Ex -0.093649031 -0.028008627 0.065640404 2 +1: GGA BH 0 4 Ex -0.093649031 -0.028008627 0.065640405 2 1: 1: iSpin dens gradDens 1: 1 0.994754171 -0.511241463 6.210538211 -2.708466510 1: 2 1.178917566 10.201520008 -0.173482345 9.959101758 1: 3 0.066422403 -2.878957452 5.847240733 -0.988517530 1: 4 -0.347260352 7.250718331 4.604020984 -10.161812540 -1: GGA PW91 0 1 Ex -1.358314870 -1.264507911 0.093806959 2 -1: GGA PW91 0 2 Ex -1.326141288 -1.419948238 0.093806950 2 -1: GGA PW91 0 3 Ex 0.011604079 0.215297243 0.203693163 2 +1: GGA PW91 0 1 Ex -1.358314870 -1.264507910 0.093806959 2 +1: GGA PW91 0 2 Ex -1.326141288 -1.419948238 0.093806951 2 +1: GGA PW91 0 3 Ex 0.011604079 0.215297244 0.203693165 2 1: GGA PW91 0 4 Ex -0.060666830 -0.046579742 0.014087088 2 1: GGA PBE 0 1 Ex -1.332800110 -1.234890955 0.097909155 2 -1: GGA PBE 0 2 Ex -1.304678804 -1.402587952 0.097909147 2 +1: GGA PBE 0 2 Ex -1.304678804 -1.402587951 0.097909147 2 1: GGA PBE 0 3 Ex 0.010142540 0.218982842 0.208840301 2 1: GGA PBE 0 4 Ex -0.053025817 -0.039041972 0.013983845 2 1: GGA RPBE 0 1 Ex -1.405122386 -1.268349541 0.136772845 2 1: GGA RPBE 0 2 Ex -1.313233697 -1.450006533 0.136772836 2 1: GGA RPBE 0 3 Ex 0.033141589 0.287738767 0.254597178 2 -1: GGA RPBE 0 4 Ex -0.173266237 -0.160835558 0.012430680 2 -1: GGA revPBE 0 1 Ex -1.259855544 -1.163219616 0.096635927 2 +1: GGA RPBE 0 4 Ex -0.173266237 -0.160835559 0.012430679 2 +1: GGA revPBE 0 1 Ex -1.259855544 -1.163219617 0.096635927 2 1: GGA revPBE 0 2 Ex -1.234734227 -1.331370145 0.096635919 2 -1: GGA revPBE 0 3 Ex 0.009060531 0.297880735 0.288820204 2 -1: GGA revPBE 0 4 Ex -0.047369008 -0.017749349 0.029619659 2 +1: GGA revPBE 0 3 Ex 0.009060531 0.297880737 0.288820206 2 +1: GGA revPBE 0 4 Ex -0.047369008 -0.017749350 0.029619658 2 1: GGA LYP 0 1 Ex -1.100955361 -1.061305335 0.039650026 2 1: GGA LYP 0 1 Ec -0.099368014 -0.047478770 0.051889244 2 1: GGA LYP 0 2 Ex -1.164987146 -1.204637172 0.039650026 2 1: GGA LYP 0 2 Ec -0.085675783 -0.137565027 0.051889244 2 1: GGA LYP 0 3 Ex -0.023094410 0.284017039 0.307111450 2 1: GGA LYP 0 3 Ec 0.004938391 -0.005160949 0.010099340 2 -1: GGA LYP 0 4 Ex 0.120738978 0.168968034 0.048229055 2 +1: GGA LYP 0 4 Ex 0.120738978 0.168968033 0.048229055 2 1: GGA LYP 0 4 Ec -0.025818209 -0.041509238 0.015691029 2 1: GGA WC 0 1 Ex -1.265859938 -1.217754513 0.048105426 2 -1: GGA WC 0 2 Ex -1.288079612 -1.336185029 0.048105418 2 -1: GGA WC 0 3 Ex -0.008013993 0.176126834 0.184140827 2 +1: GGA WC 0 2 Ex -1.288079612 -1.336185029 0.048105417 2 +1: GGA WC 0 3 Ex -0.008013993 0.176126836 0.184140829 2 1: GGA WC 0 4 Ex 0.041897640 0.064363345 0.022465705 2 1: GGA PBEJsJrLO 0 1 Ex -1.257863262 -1.190315836 0.067547426 2 1: GGA PBEJsJrLO 0 2 Ex -1.261909329 -1.329456747 0.067547418 2 @@ -8861,7 +8903,7 @@ 1: GGA PBEJsJrLO 0 4 Ex 0.007629304 0.026095876 0.018466572 2 1: GGA PBEJsJrHEG 0 1 Ex -1.298393284 -1.230942125 0.067451159 2 1: GGA PBEJsJrHEG 0 2 Ex -1.301881715 -1.369332866 0.067451151 2 -1: GGA PBEJsJrHEG 0 3 Ex -0.001258176 0.142248251 0.143506427 2 +1: GGA PBEJsJrHEG 0 3 Ex -0.001258176 0.142248249 0.143506425 2 1: GGA PBEJsJrHEG 0 4 Ex 0.006577821 0.016141325 0.009563504 2 1: GGA PBEGcGxLO 0 1 Ex -1.222915551 -1.170964193 0.051951358 2 1: GGA PBEGcGxLO 0 2 Ex -1.244654463 -1.296605813 0.051951350 2 @@ -8875,17 +8917,17 @@ 1: GGA PBESOL 0 2 Ex -1.244654463 -1.296605813 0.051951350 2 1: GGA PBESOL 0 3 Ex -0.007840596 0.170624543 0.178465139 2 1: GGA PBESOL 0 4 Ex 0.040991111 0.061351384 0.020360273 2 -1: GGA AM05 0 1 Ex -1.043311186 -1.047649085 0.004337899 2 +1: GGA AM05 0 1 Ex -1.043311186 -1.047649086 0.004337899 2 1: GGA AM05 0 1 Ec -0.080926111 -0.082754558 0.001828447 2 1: GGA AM05 0 2 Ex -1.137568476 -1.133230577 0.004337899 2 1: GGA AM05 0 2 Ec -0.075318602 -0.073490156 0.001828447 2 -1: GGA AM05 0 3 Ex -0.033995875 0.134209337 0.168205211 2 -1: GGA AM05 0 3 Ec 0.002022466 -0.000329164 0.002351630 2 +1: GGA AM05 0 3 Ex -0.033995875 0.134209335 0.168205209 2 +1: GGA AM05 0 3 Ec 0.002022466 -0.000329163 0.002351629 2 1: GGA AM05 0 4 Ex 0.177732494 0.211056297 0.033323803 2 1: GGA AM05 0 4 Ec -0.010573575 -0.010538542 0.000035033 2 1: GGA PW86 0 1 Ex -1.296995018 -1.213758180 0.083236838 2 1: GGA PW86 0 2 Ex -1.303167053 -1.386403883 0.083236830 2 -1: GGA PW86 0 3 Ex -0.002226074 0.227809992 0.230036066 2 +1: GGA PW86 0 3 Ex -0.002226074 0.227809994 0.230036068 2 1: GGA PW86 0 4 Ex 0.011638052 0.033566729 0.021928678 2 1: GGA B88 0 1 Ex -1.099874011 -1.060276723 0.039597288 2 1: GGA B88 0 2 Ex -1.163752162 -1.203349441 0.039597279 2 @@ -8893,11 +8935,11 @@ 1: GGA B88 0 4 Ex 0.120449283 0.168659678 0.048210395 2 1: GGA C09 0 1 Ex -0.997391126 -1.001864429 0.004473303 2 1: GGA C09 0 2 Ex -1.101386363 -1.096913052 0.004473311 2 -1: GGA C09 0 3 Ex -0.037508070 0.220055155 0.257563226 2 +1: GGA C09 0 3 Ex -0.037508070 0.220055157 0.257563228 2 1: GGA C09 0 4 Ex 0.196094466 0.246546178 0.050451712 2 1: GGA BH 0 1 Ex -1.229267267 -1.182719034 0.046548233 2 1: GGA BH 0 2 Ex -1.228788977 -1.275337202 0.046548225 2 -1: GGA BH 0 3 Ex 0.000172505 0.212860728 0.212688222 2 +1: GGA BH 0 3 Ex 0.000172505 0.212860730 0.212688224 2 1: GGA BH 0 4 Ex -0.000901868 0.027437168 0.028339037 2 1: 1: iSpin dens gradDens @@ -8920,10 +8962,10 @@ 1: GGA LYP 0 1 Ex -0.121374979 -0.165472224 0.044097245 2 1: GGA LYP 0 1 Ec 0.009154161 0.026186059 0.017031898 2 1: GGA LYP 0 2 Ex -0.096916665 -0.052819420 0.044097245 2 -1: GGA LYP 0 2 Ec -0.017389899 -0.034421797 0.017031898 2 +1: GGA LYP 0 2 Ec -0.017389899 -0.034421796 0.017031898 2 1: GGA LYP 0 3 Ex 0.004466040 -0.187295226 0.191761266 2 1: GGA LYP 0 3 Ec -0.004846893 0.049300238 0.054147131 2 -1: GGA LYP 0 4 Ex -0.009201618 -0.043667438 0.034465819 2 +1: GGA LYP 0 4 Ex -0.009201618 -0.043667438 0.034465820 2 1: GGA LYP 0 4 Ec 0.009986310 0.013631047 0.003644738 2 1: GGA WC 0 1 Ex -0.085866586 -0.085922970 0.000056385 2 1: GGA WC 0 2 Ex -0.113307243 -0.113250828 0.000056415 2 @@ -8961,8 +9003,8 @@ 1: GGA PW86 0 4 Ex -0.005535396 -0.013414103 0.007878707 2 1: GGA B88 0 1 Ex -0.121374882 -0.165471982 0.044097100 2 1: GGA B88 0 2 Ex -0.096916702 -0.052819467 0.044097235 2 -1: GGA B88 0 3 Ex 0.004466015 -0.187295089 0.191761104 2 -1: GGA B88 0 4 Ex -0.009201567 -0.043667324 0.034465756 2 +1: GGA B88 0 3 Ex 0.004466015 -0.187295088 0.191761103 2 +1: GGA B88 0 4 Ex -0.009201567 -0.043667324 0.034465757 2 1: GGA C09 0 1 Ex -0.106899743 -0.107006868 0.000107125 2 1: GGA C09 0 2 Ex -0.140083453 -0.139976290 0.000107163 2 1: GGA C09 0 3 Ex -0.006059280 -0.007085951 0.001026672 2 @@ -8977,7 +9019,7 @@ 1: 2 2.689404788 -10.318649825 -4.406919078 -9.843428604 1: 3 0.352455441 -5.161650824 7.233140006 -0.289378751 1: 4 -0.181541545 12.425197346 9.004719472 12.801056282 -1: GGA PW91 0 1 Ex -0.037394385 -0.058461979 0.021067594 2 +1: GGA PW91 0 1 Ex -0.037394385 -0.058461972 0.021067587 2 1: GGA PW91 0 2 Ex -1.609128747 -1.588060978 0.021067769 2 1: GGA PW91 0 3 Ex -0.213123545 -0.205655314 0.007468232 2 1: GGA PW91 0 4 Ex 0.109774948 0.275096065 0.165321118 2 @@ -8989,221 +9031,79 @@ 1: GGA RPBE 0 2 Ex -1.601374111 -1.578488608 0.022885503 2 1: GGA RPBE 0 3 Ex -0.119095761 -0.110980273 0.008115489 2 1: GGA RPBE 0 4 Ex 0.061343438 0.240934143 0.179590705 2 -1: GGA revPBE 0 1 Ex -0.891137520 -0.913482592 0.022345072 2 +1: GGA revPBE 0 1 Ex -0.891137520 -0.913482595 0.022345076 2 1: GGA revPBE 0 2 Ex -1.609132434 -1.586787186 0.022345248 2 1: GGA revPBE 0 3 Ex -0.097358450 -0.089434279 0.007924172 2 1: GGA revPBE 0 4 Ex 0.050147058 0.225498706 0.175351648 2 1: GGA LYP 0 1 Ex -2.162622856 -2.184724785 0.022101929 2 -1: GGA LYP 0 1 Ec -0.389580178 -0.404057081 0.014476904 2 +1: GGA LYP 0 1 Ec -0.389580178 -0.404057081 0.014476903 2 1: GGA LYP 0 2 Ex -1.657115678 -1.635013756 0.022101922 2 1: GGA LYP 0 2 Ec -0.047515105 -0.033038203 0.014476902 2 -1: GGA LYP 0 3 Ex 0.068545604 0.108322707 0.039777103 2 +1: GGA LYP 0 3 Ex 0.068545604 0.108322708 0.039777103 2 1: GGA LYP 0 3 Ec 0.046383233 0.035262582 0.011120651 2 1: GGA LYP 0 4 Ex -0.035306236 0.200144684 0.235450920 2 1: GGA LYP 0 4 Ec -0.023890917 0.058157400 0.082048317 2 -1: GGA WC 0 1 Ex -0.723913319 -0.740849517 0.016936198 2 +1: GGA WC 0 1 Ex -0.723913319 -0.740849521 0.016936202 2 1: GGA WC 0 2 Ex -1.644516188 -1.627579814 0.016936374 2 -1: GGA WC 0 3 Ex -0.124831620 -0.118825570 0.006006051 2 +1: GGA WC 0 3 Ex -0.124831620 -0.118825569 0.006006051 2 1: GGA WC 0 4 Ex 0.064297845 0.197203986 0.132906142 2 -1: GGA PBEJsJrLO 0 1 Ex -0.723825769 -0.739111815 0.015286046 2 +1: GGA PBEJsJrLO 0 1 Ex -0.723825769 -0.739111807 0.015286038 2 1: GGA PBEJsJrLO 0 2 Ex -1.639621005 -1.624334793 0.015286212 2 1: GGA PBEJsJrLO 0 3 Ex -0.124179716 -0.118758868 0.005420848 2 1: GGA PBEJsJrLO 0 4 Ex 0.063962064 0.183918721 0.119956657 2 1: GGA PBEJsJrHEG 0 1 Ex -0.627934601 -0.642404452 0.014469851 2 -1: GGA PBEJsJrHEG 0 2 Ex -1.643577952 -1.629107930 0.014470021 2 +1: GGA PBEJsJrHEG 0 2 Ex -1.643577952 -1.629107931 0.014470021 2 1: GGA PBEJsJrHEG 0 3 Ex -0.137718890 -0.132587558 0.005131332 2 -1: GGA PBEJsJrHEG 0 4 Ex 0.070935775 0.184487327 0.113551552 2 -1: GGA PBEGcGxLO 0 1 Ex -0.724055830 -0.736810729 0.012754899 2 +1: GGA PBEJsJrHEG 0 4 Ex 0.070935775 0.184487329 0.113551553 2 +1: GGA PBEGcGxLO 0 1 Ex -0.724055830 -0.736810725 0.012754895 2 1: GGA PBEGcGxLO 0 2 Ex -1.650946390 -1.638191325 0.012755065 2 1: GGA PBEGcGxLO 0 3 Ex -0.125684217 -0.121160909 0.004523308 2 1: GGA PBEGcGxLO 0 4 Ex 0.064736997 0.164830907 0.100093910 2 -1: GGA PBEGcGxHEG 0 1 Ex -0.628135121 -0.640324123 0.012189003 2 +1: GGA PBEGcGxHEG 0 1 Ex -0.628135121 -0.640324131 0.012189010 2 1: GGA PBEGcGxHEG 0 2 Ex -1.653056284 -1.640867113 0.012189171 2 1: GGA PBEGcGxHEG 0 3 Ex -0.138976940 -0.134654408 0.004322532 2 1: GGA PBEGcGxHEG 0 4 Ex 0.071583768 0.167236708 0.095652941 2 -1: GGA PBESOL 0 1 Ex -0.724055830 -0.736810729 0.012754899 2 +1: GGA PBESOL 0 1 Ex -0.724055830 -0.736810725 0.012754895 2 1: GGA PBESOL 0 2 Ex -1.650946390 -1.638191325 0.012755065 2 1: GGA PBESOL 0 3 Ex -0.125684217 -0.121160909 0.004523308 2 1: GGA PBESOL 0 4 Ex 0.064736997 0.164830907 0.100093910 2 -1: GGA AM05 0 1 Ex -1.848779528 -1.852756396 0.003976868 2 +1: GGA AM05 0 1 Ex -1.848779528 -1.852756403 0.003976876 2 1: GGA AM05 0 1 Ec -0.250456780 -0.249914400 0.000542380 2 1: GGA AM05 0 2 Ex -1.713274449 -1.709297577 0.003976872 2 1: GGA AM05 0 2 Ec -0.052575235 -0.053117616 0.000542381 2 -1: GGA AM05 0 3 Ex 0.018374175 0.038203524 0.019829349 2 +1: GGA AM05 0 3 Ex 0.018374175 0.038203525 0.019829350 2 1: GGA AM05 0 3 Ec 0.026832280 0.026639945 0.000192335 2 -1: GGA AM05 0 4 Ex -0.009464107 0.057503763 0.066967870 2 +1: GGA AM05 0 4 Ex -0.009464107 0.057503762 0.066967869 2 1: GGA AM05 0 4 Ec -0.013820679 -0.018076940 0.004256261 2 1: GGA PW86 0 1 Ex -1.827109881 -1.856287573 0.029177692 2 1: GGA PW86 0 2 Ex -1.573474625 -1.544296754 0.029177871 2 1: GGA PW86 0 3 Ex 0.034392354 0.047703229 0.013310875 2 1: GGA PW86 0 4 Ex -0.017714696 0.217009035 0.234723731 2 -1: GGA B88 0 1 Ex -2.162052420 -2.184131891 0.022079471 2 +1: GGA B88 0 1 Ex -2.162052420 -2.184131894 0.022079474 2 1: GGA B88 0 2 Ex -1.654435758 -1.632356088 0.022079670 2 1: GGA B88 0 3 Ex 0.068831646 0.108599161 0.039767516 2 -1: GGA B88 0 4 Ex -0.035453569 0.199819375 0.235272944 2 +1: GGA B88 0 4 Ex -0.035453569 0.199819374 0.235272943 2 1: GGA C09 0 1 Ex -0.892533561 -0.902783647 0.010250086 2 -1: GGA C09 0 2 Ex -1.664712651 -1.654462403 0.010250249 2 +1: GGA C09 0 2 Ex -1.664712651 -1.654462402 0.010250249 2 1: GGA C09 0 3 Ex -0.104705699 -0.101070825 0.003634874 2 1: GGA C09 0 4 Ex 0.053931454 0.134368794 0.080437340 2 -1: GGA BH 0 1 Ex -1.805615143 -1.816430904 0.010815761 2 +1: GGA BH 0 1 Ex -1.805615143 -1.816430915 0.010815772 2 1: GGA BH 0 2 Ex -1.681996081 -1.671180144 0.010815937 2 1: GGA BH 0 3 Ex 0.016762459 0.023521261 0.006758802 2 -1: GGA BH 0 4 Ex -0.008633950 0.081918074 0.090552024 2 +1: GGA BH 0 4 Ex -0.008633950 0.081918071 0.090552021 2 1: 1: Some errors found. Error codes: 1: error 1 => V=dE/dDens is positive 1: error 2 => analytical and numerical value of dE/dDens differ 1: error 3 => analytical and numerical value of dE/dGradDens differ -1/9 Test #1: libgridxc_test1 .................. Passed 0.53 sec -test 4 - Start 4: libgridxc_test4 - -4: Test command: /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/libgridxc-test4 -4: Working Directory: /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers -4: Test timeout computed to be: 10000000 -2: -2: funcs= VDW -2: auths= BH -2: dr, rMax = 0.200000 20.000000 -2: iSpin r dens Vxc dExc/dDens diff -2: 1 0.000 0.047620227 -0.999477920 -2: 1 0.200 0.047382720 -0.999360161 -1.000195026 0.000834865 -2: 1 0.400 0.046677283 -0.999006885 -0.998709440 -0.000297444 -2: 1 0.600 0.045524817 -0.987412253 -0.987508059 0.000095805 -2: 1 0.800 0.043959010 -0.980158453 -0.980143368 -0.000015085 -2: 1 1.000 0.042024703 -0.963929151 -0.963927492 -0.000001659 -2: 1 1.200 0.039775757 -0.949006509 -0.949005827 -0.000000682 -2: 1 1.400 0.037272568 -0.929353368 -0.929356359 0.000002991 -2: 1 1.600 0.034579382 -0.908100586 -0.908099063 -0.000001523 -2: 1 1.800 0.031761587 -0.884442948 -0.884442165 -0.000000783 -2: 1 2.000 0.028883127 -0.858808538 -0.858809382 0.000000844 -2: 1 2.200 0.026004187 -0.831341143 -0.831341118 -0.000000025 -2: 1 2.400 0.023179251 -0.802320622 -0.802320395 -0.000000227 -2: 1 2.600 0.020455616 -0.772056571 -0.772056924 0.000000353 -2: 1 2.800 0.017872394 -0.740675199 -0.740674874 -0.000000326 -2: 1 3.000 0.015460016 -0.708430779 -0.708429556 -0.000001223 -2: 1 3.200 0.013240188 -0.675669578 -0.675674012 0.000004434 -3: Ex, Ec = -3.716289981 -0.771674483 -3: Dx, Dc = 1.192543612 0.121155159 -2: 1 3.400 0.011226266 -0.642459702 -0.642454691 -0.000005011 -2: 1 3.600 0.009423960 -0.609091304 -0.609092444 0.000001140 -2: 1 3.800 0.007832284 -0.575839731 -0.575841530 0.000001799 -2: 1 4.000 0.006444664 -0.542697531 -0.542696461 -0.000001070 -2: 1 4.200 0.005250115 -0.510078329 -0.510077514 -0.000000815 -2: 1 4.400 0.004234421 -0.478003232 -0.478007538 0.000004306 -2: 1 4.600 0.003381238 -0.446577649 -0.446566567 -0.000011082 -2: 1 4.800 0.002673091 -0.416186718 -0.416202730 0.000016012 -2: 1 5.000 0.002092223 -0.386734472 -0.386724842 -0.000009631 -2: 1 5.200 0.001621280 -0.359258071 -0.359253814 -0.000004258 -3: i1 i2 i3 iSpin Vxc dExc/dDens diff -3: 2 8 13 2 -0.313847006 -0.313846990 -0.000000016 -2: 1 5.400 0.001243837 -0.329009264 -0.329019031 0.000009767 -2: 1 5.600 0.000944766 -0.268263860 -0.268258610 -0.000005250 -2: 1 5.800 0.000710460 -0.184072378 -0.184073422 0.000001044 -2: 1 6.000 0.000528944 -0.147193854 -0.147194458 0.000000604 -2: 1 6.200 0.000389881 -0.169127143 -0.169125286 -0.000001857 -2: 1 6.400 0.000284517 -0.195915387 -0.195917508 0.000002121 -2: 1 6.600 0.000205559 -0.203472102 -0.203471426 -0.000000676 -2: 1 6.800 0.000147033 -0.198598658 -0.198597593 -0.000001065 -2: 1 7.000 0.000104122 -0.189565923 -0.189567429 0.000001506 -2: 1 7.200 0.000072999 -0.181016372 -0.181015280 -0.000001093 -3: 4 2 23 2 -0.524218962 -0.524218950 -0.000000011 -2: 1 7.400 0.000050669 -0.173604245 -0.173604994 0.000000748 -2: 1 7.600 0.000034818 -0.165710223 -0.165709116 -0.000001106 -2: 1 7.800 0.000023687 -0.155572229 -0.155573540 0.000001310 -2: 1 8.000 0.000015954 -0.142174017 -0.142175066 0.000001050 -2: 1 8.200 0.000010638 -0.126477393 -0.126473509 -0.000003883 -2: 1 8.400 0.000007022 -0.110553043 -0.110555103 0.000002060 -3: 5 6 2 1 -0.626312320 -0.626312322 0.000000002 -2: 1 8.600 0.000004589 -0.096226748 -0.096227608 0.000000861 -2: 1 8.800 0.000002969 -0.084195519 -0.084194595 -0.000000924 -2: 1 9.000 0.000001902 -0.074352560 -0.074354361 0.000001801 -2: 1 9.200 0.000001206 -0.066227937 -0.066230345 0.000002408 -2: 1 9.400 0.000000757 -0.059254673 -0.059259092 0.000004419 -2: 1 9.600 0.000000470 -0.053256096 -0.053258876 0.000002780 -2: 1 9.800 0.000000289 -0.047889328 -0.047892332 0.000003004 -2: 1 10.000 0.000000176 -0.043050812 -0.043053582 0.000002771 -2: 1 10.200 0.000000106 -0.038722914 -0.038725315 0.000002401 -2: 1 10.400 0.000000063 -0.034770816 -0.034772940 0.000002124 -3: 4 2 9 2 -0.561691010 -0.561691008 -0.000000002 -2: 1 10.600 0.000000037 -0.031177334 -0.031179205 0.000001871 -2: 1 10.800 0.000000022 -0.027908137 -0.027909793 0.000001656 -2: 1 11.000 0.000000013 -0.024937534 -0.024938978 0.000001445 -2: 1 11.200 0.000000007 -0.022242269 -0.022243500 0.000001230 -2: 1 11.400 0.000000004 -0.019801203 -0.019802332 0.000001129 -3: 7 3 21 1 -0.491741169 -0.491741176 0.000000007 -2: 1 11.600 0.000000002 -0.017594752 -0.017595947 0.000001195 -2: 1 11.800 0.000000001 -0.015604553 -0.015605211 0.000000658 -2: iSpin r dens Vxc dExc/dDens diff -2: 2 0.000 0.031746818 -0.915508806 -2: 2 0.200 0.031588480 -0.915751674 -0.916586399 0.000834725 -2: 2 0.400 0.031118189 -0.916480278 -0.916182756 -0.000297522 -2: 2 0.600 0.030349878 -0.905234497 -0.905330300 0.000095803 -2: 2 0.800 0.029306007 -0.899618247 -0.899603218 -0.000015029 -2: 2 1.000 0.028016469 -0.884545454 -0.884543777 -0.000001678 -2: 2 1.200 0.026517171 -0.871612702 -0.871611997 -0.000000705 -2: 2 1.400 0.024848378 -0.853952605 -0.853955589 0.000002984 -3: 1 2 0 2 -0.680189858 -0.680189869 0.000000011 -2: 2 1.600 0.023052921 -0.835057592 -0.835056081 -0.000001510 -2: 2 1.800 0.021174391 -0.813963082 -0.813962303 -0.000000779 -2: 2 2.000 0.019255418 -0.791103995 -0.791104831 0.000000836 -2: 2 2.200 0.017336125 -0.766590785 -0.766590763 -0.000000022 -2: 2 2.400 0.015452834 -0.740674175 -0.740673952 -0.000000223 -2: 2 2.600 0.013637077 -0.713633471 -0.713633832 0.000000360 -2: 2 2.800 0.011914930 -0.685564496 -0.685564173 -0.000000323 -2: 2 3.000 0.010306678 -0.656691901 -0.656690676 -0.000001225 -2: 2 3.200 0.008826792 -0.627334141 -0.627338571 0.000004431 -2: 2 3.400 0.007484177 -0.597534542 -0.597529529 -0.000005014 -2: 2 3.600 0.006282640 -0.567562765 -0.567563907 0.000001142 -2: 2 3.800 0.005221523 -0.537678412 -0.537680209 0.000001797 -2: 2 4.000 0.004296443 -0.507860006 -0.507858937 -0.000001070 -2: 2 4.200 0.003500077 -0.478500307 -0.478499493 -0.000000815 -2: 2 4.400 0.002822947 -0.449602251 -0.449606557 0.000004307 -2: 2 4.600 0.002254159 -0.421308745 -0.421297662 -0.000011083 -2: 2 4.800 0.001782061 -0.394081537 -0.394097551 0.000016013 -2: 2 5.000 0.001394815 -0.368503162 -0.368493534 -0.000009628 -2: 2 5.200 0.001080853 -0.338654863 -0.338650608 -0.000004255 -2: 2 5.400 0.000829225 -0.277895720 -0.277905487 0.000009767 -2: 2 5.600 0.000629844 -0.196381546 -0.196376297 -0.000005250 -2: 2 5.800 0.000473640 -0.161618667 -0.161619714 0.000001047 -2: 2 6.000 0.000352629 -0.182070066 -0.182070670 0.000000604 -2: 2 6.200 0.000259921 -0.206718897 -0.206717038 -0.000001859 -2: 2 6.400 0.000189678 -0.212964826 -0.212966945 0.000002118 -2: 2 6.600 0.000137039 -0.206427971 -0.206427295 -0.000000676 -2: 2 6.800 0.000098022 -0.195576084 -0.195575020 -0.000001064 -2: 2 7.000 0.000069415 -0.184792808 -0.184794315 0.000001508 -2: 2 7.200 0.000048666 -0.176119925 -0.176118833 -0.000001092 -2: 2 7.400 0.000033779 -0.169045503 -0.169046254 0.000000751 -2: 2 7.600 0.000023212 -0.161554180 -0.161553078 -0.000001102 -2: 2 7.800 0.000015792 -0.151793526 -0.151794848 0.000001322 -2: 2 8.000 0.000010636 -0.138751509 -0.138752580 0.000001072 -2: 2 8.200 0.000007092 -0.123406831 -0.123402998 -0.000003833 -2: 2 8.400 0.000004681 -0.107833248 -0.107835424 0.000002176 -2: 2 8.600 0.000003059 -0.093844217 -0.093845341 0.000001124 -2: 2 8.800 0.000001979 -0.082118108 -0.082117785 -0.000000323 -2: 2 9.000 0.000001268 -0.072533230 -0.072536399 0.000003169 -2: 2 9.200 0.000000804 -0.064613896 -0.064617440 0.000003544 -2: 2 9.400 0.000000504 -0.057796389 -0.057800206 0.000003817 -2: 2 9.600 0.000000313 -0.051913010 -0.051915903 0.000002893 -2: 2 9.800 0.000000193 -0.046631823 -0.046634643 0.000002820 -2: 2 10.000 0.000000117 -0.041859516 -0.041862071 0.000002554 -2: 2 10.200 0.000000071 -0.037586671 -0.037588904 0.000002233 -2: 2 10.400 0.000000042 -0.033684342 -0.033686314 0.000001972 -2: 2 10.600 0.000000025 -0.030139120 -0.030140869 0.000001749 -2: 2 10.800 0.000000015 -0.026918806 -0.026920326 0.000001520 -2: 2 11.000 0.000000008 -0.023998661 -0.023999989 0.000001328 -2: 2 11.200 0.000000005 -0.021355613 -0.021356881 0.000001268 -2: 2 11.400 0.000000003 -0.018968230 -0.018969178 0.000000948 -2: 2 11.600 0.000000002 -0.016816386 -0.016817153 0.000000767 -2: avgDiffVxc, maxDiffVxc = 0.000088754 0.000834865 -2/9 Test #2: libgridxc_test2 .................. Passed 27.21 sec +1/9 Test #1: libgridxc_test1 .................. Passed 0.56 sec test 5 Start 5: libgridxc_test6 5: Test command: /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/libgridxc-test6 5: Working Directory: /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers 5: Test timeout computed to be: 10000000 -3/9 Test #5: libgridxc_test6 .................. Passed 0.18 sec +2/9 Test #5: libgridxc_test6 .................. Passed 0.18 sec test 6 Start 6: libgridxc_test_libxc @@ -9213,46 +9113,46 @@ 6: dr, rMax = 0.200000 20.000000 6: iSpin r dens Vxc dExc/dDens diff 6: 1 0.000 0.047620227 -1.002697110 -6: 1 0.200 0.047382720 -1.001038284 -1.001038551 0.000000268 -6: 1 0.400 0.046677283 -0.996061805 -0.996061683 -0.000000123 +6: 1 0.200 0.047382720 -1.001038284 -1.001038074 -0.000000209 +6: 1 0.400 0.046677283 -0.996061805 -0.996061802 -0.000000003 6: 1 0.600 0.045524817 -0.988809470 -0.988809466 -0.000000004 6: 1 0.800 0.043959010 -0.977974562 -0.977974564 0.000000002 -6: 1 1.000 0.042024703 -0.964863927 -0.964863911 -0.000000016 -6: 1 1.200 0.039775757 -0.948686877 -0.948686883 0.000000006 -6: 1 1.400 0.037272568 -0.930171029 -0.930171020 -0.000000008 +6: 1 1.000 0.042024703 -0.964863927 -0.964863941 0.000000014 +6: 1 1.200 0.039775757 -0.948686877 -0.948686868 -0.000000009 +6: 1 1.400 0.037272568 -0.930171029 -0.930171043 0.000000014 6: 1 1.600 0.034579382 -0.909220984 -0.909220986 0.000000002 -6: 1 1.800 0.031761587 -0.886131875 -0.886131875 0.000000000 -6: 1 2.000 0.028883127 -0.861091739 -0.861091733 -0.000000006 -6: 1 2.200 0.026004187 -0.834328425 -0.834328424 -0.000000001 +6: 1 1.800 0.031761587 -0.886131875 -0.886131868 -0.000000007 +6: 1 2.000 0.028883127 -0.861091739 -0.861091740 0.000000002 +6: 1 2.200 0.026004187 -0.834328425 -0.834328420 -0.000000004 6: 1 2.400 0.023179251 -0.806073217 -0.806073215 -0.000000003 -6: 1 2.600 0.020455616 -0.776561113 -0.776561115 0.000000002 +6: 1 2.600 0.020455616 -0.776561113 -0.776561113 -0.000000000 6: 1 2.800 0.017872394 -0.746026275 -0.746026274 -0.000000001 6: 1 3.000 0.015460016 -0.714697437 -0.714697439 0.000000002 -6: 1 3.200 0.013240188 -0.682792452 -0.682792455 0.000000003 +6: 1 3.200 0.013240188 -0.682792452 -0.682792453 0.000000001 6: 1 3.400 0.011226266 -0.650510776 -0.650510775 -0.000000001 6: 1 3.600 0.009423960 -0.618021733 -0.618021733 0.000000001 -6: 1 3.800 0.007832284 -0.585445444 -0.585445442 -0.000000001 -6: 1 4.000 0.006444664 -0.552823710 -0.552823710 0.000000000 -6: 1 4.200 0.005250115 -0.520082870 -0.520082869 -0.000000001 -6: 1 4.400 0.004234421 -0.487004137 -0.487004137 -0.000000000 -6: 1 4.600 0.003381238 -0.453240679 -0.453240680 0.000000001 -6: 1 4.800 0.002673091 -0.418441530 -0.418441530 0.000000000 -6: 1 5.000 0.002092223 -0.382520889 -0.382520889 0.000000001 +6: 1 3.800 0.007832284 -0.585445444 -0.585445444 0.000000001 +6: 1 4.000 0.006444664 -0.552823710 -0.552823709 -0.000000001 +6: 1 4.200 0.005250115 -0.520082870 -0.520082870 0.000000001 +6: 1 4.400 0.004234421 -0.487004137 -0.487004139 0.000000002 +6: 1 4.600 0.003381238 -0.453240679 -0.453240679 0.000000000 +6: 1 4.800 0.002673091 -0.418441530 -0.418441529 -0.000000001 +6: 1 5.000 0.002092223 -0.382520889 -0.382520888 -0.000000001 6: 1 5.200 0.001621280 -0.346003183 -0.346003181 -0.000000002 6: 1 5.400 0.001243837 -0.310216436 -0.310216435 -0.000000000 -6: 1 5.600 0.000944766 -0.277074102 -0.277074102 -0.000000001 -6: 1 5.800 0.000710460 -0.248426892 -0.248426893 0.000000001 -6: 1 6.000 0.000528944 -0.225324029 -0.225324031 0.000000002 +6: 1 5.600 0.000944766 -0.277074102 -0.277074102 -0.000000000 +6: 1 5.800 0.000710460 -0.248426892 -0.248426892 0.000000000 +6: 1 6.000 0.000528944 -0.225324029 -0.225324030 0.000000002 6: 1 6.200 0.000389881 -0.207630641 -0.207630642 0.000000001 6: 1 6.400 0.000284517 -0.194187231 -0.194187233 0.000000002 6: 1 6.600 0.000205559 -0.183339501 -0.183339503 0.000000001 -6: 1 6.800 0.000147033 -0.173510692 -0.173510693 0.000000001 +6: 1 6.800 0.000147033 -0.173510692 -0.173510693 0.000000002 6: 1 7.000 0.000104122 -0.163573430 -0.163573432 0.000000002 6: 1 7.200 0.000072999 -0.152957536 -0.152957539 0.000000003 -6: 1 7.400 0.000050669 -0.141563831 -0.141563835 0.000000004 +6: 1 7.400 0.000050669 -0.141563831 -0.141563836 0.000000004 6: 1 7.600 0.000034818 -0.129595146 -0.129595152 0.000000006 6: 1 7.800 0.000023687 -0.117391049 -0.117391056 0.000000007 -6: 1 8.000 0.000015954 -0.105308033 -0.105308041 0.000000008 +6: 1 8.000 0.000015954 -0.105308033 -0.105308040 0.000000007 6: 1 8.200 0.000010638 -0.093651613 -0.093651624 0.000000011 6: 1 8.400 0.000007022 -0.082649174 -0.082649186 0.000000012 6: 1 8.600 0.000004589 -0.072448262 -0.072448276 0.000000013 @@ -9262,11 +9162,11 @@ 6: 1 9.400 0.000000757 -0.040518186 -0.040518098 -0.000000088 6: 1 9.600 0.000000470 -0.034645149 -0.034645056 -0.000000093 6: 1 9.800 0.000000289 -0.029506017 -0.029505928 -0.000000089 -6: 1 10.000 0.000000176 -0.025033604 -0.025033522 -0.000000081 +6: 1 10.000 0.000000176 -0.025033604 -0.025033523 -0.000000080 6: 1 10.200 0.000000106 -0.021160723 -0.021160649 -0.000000074 -6: 1 10.400 0.000000063 -0.017822436 -0.017822368 -0.000000068 +6: 1 10.400 0.000000063 -0.017822436 -0.017822370 -0.000000066 6: 1 10.600 0.000000037 -0.014957437 -0.014957387 -0.000000050 -6: 1 10.800 0.000000022 -0.012508831 -0.012508780 -0.000000052 +6: 1 10.800 0.000000022 -0.012508831 -0.012508787 -0.000000044 6: 1 11.000 0.000000013 -0.010424505 -0.010424495 -0.000000011 6: 1 11.200 0.000000007 -0.008657220 -0.008657187 -0.000000033 6: 1 11.400 0.000000004 -0.007164525 -0.007164508 -0.000000017 @@ -9277,63 +9177,63 @@ 6: 2 0.200 0.031588480 -0.919313228 -0.919312477 -0.000000751 6: 2 0.400 0.031118189 -0.916129853 -0.916129827 -0.000000026 6: 2 0.600 0.030349878 -0.908537498 -0.908537507 0.000000009 -6: 2 0.800 0.029306007 -0.899875935 -0.899875939 0.000000004 -6: 2 1.000 0.028016469 -0.887406482 -0.887406483 0.000000001 -6: 2 1.200 0.026517171 -0.873372400 -0.873372391 -0.000000009 -6: 2 1.400 0.024848378 -0.856614633 -0.856614627 -0.000000006 +6: 2 0.800 0.029306007 -0.899875935 -0.899875909 -0.000000026 +6: 2 1.000 0.028016469 -0.887406482 -0.887406468 -0.000000014 +6: 2 1.200 0.026517171 -0.873372400 -0.873372406 0.000000006 +6: 2 1.400 0.024848378 -0.856614633 -0.856614634 0.000000002 6: 2 1.600 0.023052921 -0.837890983 -0.837890983 -0.000000001 -6: 2 1.800 0.021174391 -0.817154056 -0.817154065 0.000000009 -6: 2 2.000 0.019255418 -0.794632457 -0.794632453 -0.000000003 -6: 2 2.200 0.017336125 -0.770502247 -0.770502247 0.000000000 -6: 2 2.400 0.015452834 -0.744951774 -0.744951777 0.000000003 -6: 2 2.600 0.013637077 -0.718168689 -0.718168691 0.000000002 +6: 2 1.800 0.021174391 -0.817154056 -0.817154054 -0.000000003 +6: 2 2.000 0.019255418 -0.794632457 -0.794632450 -0.000000007 +6: 2 2.200 0.017336125 -0.770502247 -0.770502251 0.000000004 +6: 2 2.400 0.015452834 -0.744951774 -0.744951773 -0.000000000 +6: 2 2.600 0.013637077 -0.718168689 -0.718168687 -0.000000002 6: 2 2.800 0.011914930 -0.690336837 -0.690336837 -0.000000001 -6: 2 3.000 0.010306678 -0.661632866 -0.661632869 0.000000003 -6: 2 3.200 0.008826792 -0.632223061 -0.632223062 0.000000001 -6: 2 3.400 0.007484177 -0.602259891 -0.602259887 -0.000000004 -6: 2 3.600 0.006282640 -0.571876952 -0.571876954 0.000000002 -6: 2 3.800 0.005221523 -0.541180002 -0.541180005 0.000000003 -6: 2 4.000 0.004296443 -0.510231603 -0.510231603 -0.000000000 -6: 2 4.200 0.003500077 -0.479029886 -0.479029885 -0.000000001 +6: 2 3.000 0.010306678 -0.661632866 -0.661632862 -0.000000004 +6: 2 3.200 0.008826792 -0.632223061 -0.632223055 -0.000000006 +6: 2 3.400 0.007484177 -0.602259891 -0.602259891 -0.000000000 +6: 2 3.600 0.006282640 -0.571876952 -0.571876955 0.000000003 +6: 2 3.800 0.005221523 -0.541180002 -0.541180003 0.000000001 +6: 2 4.000 0.004296443 -0.510231603 -0.510231602 -0.000000001 +6: 2 4.200 0.003500077 -0.479029886 -0.479029887 0.000000002 6: 2 4.400 0.002822947 -0.447492103 -0.447492105 0.000000002 6: 2 4.600 0.002254159 -0.415472518 -0.415472518 -0.000000001 -6: 2 4.800 0.001782061 -0.382860808 -0.382860807 -0.000000001 -6: 2 5.000 0.001394815 -0.349787495 -0.349787494 -0.000000001 -6: 2 5.200 0.001080853 -0.316870200 -0.316870199 -0.000000002 +6: 2 4.800 0.001782061 -0.382860808 -0.382860808 -0.000000000 +6: 2 5.000 0.001394815 -0.349787495 -0.349787493 -0.000000002 +6: 2 5.200 0.001080853 -0.316870200 -0.316870199 -0.000000001 6: 2 5.400 0.000829225 -0.285306984 -0.285306983 -0.000000001 -6: 2 5.600 0.000629844 -0.256619554 -0.256619555 0.000000001 -6: 2 5.800 0.000473640 -0.232083909 -0.232083908 -0.000000001 +6: 2 5.600 0.000629844 -0.256619554 -0.256619554 -0.000000001 +6: 2 5.800 0.000473640 -0.232083909 -0.232083909 -0.000000000 6: 2 6.000 0.000352629 -0.212182116 -0.212182116 -0.000000000 -6: 2 6.200 0.000259921 -0.196433380 -0.196433381 0.000000000 -6: 2 6.400 0.000189678 -0.183672030 -0.183672030 0.000000000 +6: 2 6.200 0.000259921 -0.196433380 -0.196433380 0.000000000 +6: 2 6.400 0.000189678 -0.183672030 -0.183672031 0.000000000 6: 2 6.600 0.000137039 -0.172541723 -0.172541726 0.000000003 6: 2 6.800 0.000098022 -0.161917868 -0.161917872 0.000000004 -6: 2 7.000 0.000069415 -0.151110560 -0.151110563 0.000000003 +6: 2 7.000 0.000069415 -0.151110560 -0.151110563 0.000000004 6: 2 7.200 0.000048666 -0.139861549 -0.139861554 0.000000005 6: 2 7.400 0.000033779 -0.128226737 -0.128226743 0.000000006 -6: 2 7.600 0.000023212 -0.116433222 -0.116433230 0.000000007 +6: 2 7.600 0.000023212 -0.116433222 -0.116433229 0.000000007 6: 2 7.800 0.000015792 -0.104762753 -0.104762762 0.000000009 -6: 2 8.000 0.000010636 -0.093477793 -0.093477805 0.000000011 +6: 2 8.000 0.000010636 -0.093477793 -0.093477805 0.000000012 6: 2 8.200 0.000007092 -0.082785576 -0.082785590 0.000000014 -6: 2 8.400 0.000004681 -0.072828254 -0.072828269 0.000000016 +6: 2 8.400 0.000004681 -0.072828254 -0.072828270 0.000000016 6: 2 8.600 0.000003059 -0.063687629 -0.063687643 0.000000014 6: 2 8.800 0.000001979 -0.055396187 -0.055396188 0.000000001 6: 2 9.000 0.000001268 -0.047949450 -0.047949418 -0.000000032 6: 2 9.200 0.000000804 -0.041317198 -0.041317116 -0.000000082 -6: 2 9.400 0.000000504 -0.035452601 -0.035452510 -0.000000091 -6: 2 9.600 0.000000313 -0.030299188 -0.030299098 -0.000000089 +6: 2 9.400 0.000000504 -0.035452601 -0.035452511 -0.000000090 +6: 2 9.600 0.000000313 -0.030299188 -0.030299097 -0.000000090 6: 2 9.800 0.000000193 -0.025795893 -0.025795813 -0.000000081 6: 2 10.000 0.000000117 -0.021880577 -0.021880502 -0.000000075 6: 2 10.200 0.000000071 -0.018492378 -0.018492313 -0.000000065 -6: 2 10.400 0.000000042 -0.015573224 -0.015573163 -0.000000061 +6: 2 10.400 0.000000042 -0.015573224 -0.015573159 -0.000000065 6: 2 10.600 0.000000025 -0.013068736 -0.013068683 -0.000000052 6: 2 10.800 0.000000015 -0.010928714 -0.010928683 -0.000000031 6: 2 11.000 0.000000008 -0.009107337 -0.009107292 -0.000000045 6: 2 11.200 0.000000005 -0.007563161 -0.007563174 0.000000013 6: 2 11.400 0.000000003 -0.006258998 -0.006258965 -0.000000033 6: 2 11.600 0.000000002 -0.005161710 -0.005161583 -0.000000127 -6: avgDiffVxc, maxDiffVxc = 0.000000062 0.000000751 -4/9 Test #6: libgridxc_test_libxc ............. Passed 0.14 sec +6: avgDiffVxc, maxDiffVxc = 0.000000060 0.000000751 +3/9 Test #6: libgridxc_test_libxc ............. Passed 0.18 sec test 7 Start 7: libgridxc_test_libxc2 @@ -9344,37 +9244,37 @@ 7: iSpin r dens Vxc dExc/dDens diff 7: 1 0.000 0.047620227 -0.980238765 7: 1 0.200 0.047382720 -0.982776277 -0.982776642 0.000000365 -7: 1 0.400 0.046677283 -0.990388812 -0.990388870 0.000000058 -7: 1 0.600 0.045524817 -0.975266071 -0.975266039 -0.000000032 +7: 1 0.400 0.046677283 -0.990388812 -0.990388751 -0.000000061 +7: 1 0.600 0.045524817 -0.975266071 -0.975266099 0.000000028 7: 1 0.800 0.043959010 -0.975102121 -0.975102127 0.000000006 7: 1 1.000 0.042024703 -0.956001234 -0.956001237 0.000000003 7: 1 1.200 0.039775757 -0.943081485 -0.943081483 -0.000000002 -7: 1 1.400 0.037272568 -0.921422546 -0.921422549 0.000000003 +7: 1 1.400 0.037272568 -0.921422546 -0.921422556 0.000000010 7: 1 1.600 0.034579382 -0.899005838 -0.899005838 -0.000000001 7: 1 1.800 0.031761587 -0.874045663 -0.874045663 -0.000000001 7: 1 2.000 0.028883127 -0.847548881 -0.847548880 -0.000000001 -7: 1 2.200 0.026004187 -0.819424112 -0.819424115 0.000000004 +7: 1 2.200 0.026004187 -0.819424112 -0.819424111 -0.000000000 7: 1 2.400 0.023179251 -0.789580695 -0.789580692 -0.000000004 -7: 1 2.600 0.020455616 -0.758088403 -0.758088402 -0.000000001 -7: 1 2.800 0.017872394 -0.725194479 -0.725194482 0.000000003 -7: 1 3.000 0.015460016 -0.691188323 -0.691188321 -0.000000002 -7: 1 3.200 0.013240188 -0.656330566 -0.656330567 0.000000001 -7: 1 3.400 0.011226266 -0.620864165 -0.620864162 -0.000000002 -7: 1 3.600 0.009423960 -0.585034090 -0.585034090 -0.000000000 -7: 1 3.800 0.007832284 -0.549094197 -0.549094195 -0.000000003 -7: 1 4.000 0.006444664 -0.513309680 -0.513309680 -0.000000000 -7: 1 4.200 0.005250115 -0.477958213 -0.477958212 -0.000000002 +7: 1 2.600 0.020455616 -0.758088403 -0.758088404 0.000000001 +7: 1 2.800 0.017872394 -0.725194479 -0.725194478 -0.000000001 +7: 1 3.000 0.015460016 -0.691188323 -0.691188322 -0.000000000 +7: 1 3.200 0.013240188 -0.656330566 -0.656330565 -0.000000001 +7: 1 3.400 0.011226266 -0.620864165 -0.620864163 -0.000000002 +7: 1 3.600 0.009423960 -0.585034090 -0.585034094 0.000000004 +7: 1 3.800 0.007832284 -0.549094197 -0.549094196 -0.000000001 +7: 1 4.000 0.006444664 -0.513309680 -0.513309681 0.000000001 +7: 1 4.200 0.005250115 -0.477958213 -0.477958214 0.000000000 7: 1 4.400 0.004234421 -0.443329016 -0.443329014 -0.000000002 -7: 1 4.600 0.003381238 -0.409718658 -0.409718659 0.000000001 +7: 1 4.600 0.003381238 -0.409718658 -0.409718658 -0.000000000 7: 1 4.800 0.002673091 -0.377422521 -0.377422523 0.000000002 -7: 1 5.000 0.002092223 -0.346721404 -0.346721405 0.000000001 +7: 1 5.000 0.002092223 -0.346721404 -0.346721404 0.000000000 7: 1 5.200 0.001621280 -0.317864014 -0.317864014 0.000000000 7: 1 5.400 0.001243837 -0.291048148 -0.291048147 -0.000000002 -7: 1 5.600 0.000944766 -0.266406479 -0.266406481 0.000000002 -7: 1 5.800 0.000710460 -0.244007114 -0.244007115 0.000000000 -7: 1 6.000 0.000528944 -0.223883655 -0.223883654 -0.000000001 +7: 1 5.600 0.000944766 -0.266406479 -0.266406480 0.000000001 +7: 1 5.800 0.000710460 -0.244007114 -0.244007114 -0.000000000 +7: 1 6.000 0.000528944 -0.223883655 -0.223883655 0.000000000 7: 1 6.200 0.000389881 -0.206110012 -0.206110014 0.000000001 -7: 1 6.400 0.000284517 -0.190918393 -0.190918393 -0.000000000 +7: 1 6.400 0.000284517 -0.190918393 -0.190918393 -0.000000001 7: 1 6.600 0.000205559 -0.178797194 -0.178797196 0.000000002 7: 1 6.800 0.000147033 -0.170379794 -0.170379797 0.000000004 7: 1 7.000 0.000104122 -0.165839032 -0.165839041 0.000000008 @@ -9404,41 +9304,41 @@ 7: 1 11.800 0.000000001 -0.016225680 -0.016226768 0.000001088 7: iSpin r dens Vxc dExc/dDens diff 7: 2 0.000 0.031746818 -0.900701729 -7: 2 0.200 0.031588480 -0.903820205 -0.903820515 0.000000310 -7: 2 0.400 0.031118189 -0.913175632 -0.913175583 -0.000000049 -7: 2 0.600 0.030349878 -0.898888840 -0.898888826 -0.000000013 +7: 2 0.200 0.031588480 -0.903820205 -0.903820038 -0.000000167 +7: 2 0.400 0.031118189 -0.913175632 -0.913175702 0.000000070 +7: 2 0.600 0.030349878 -0.898888840 -0.898888886 0.000000046 7: 2 0.800 0.029306007 -0.900387339 -0.900387317 -0.000000022 -7: 2 1.000 0.028016469 -0.881655824 -0.881655827 0.000000003 -7: 2 1.200 0.026517171 -0.869787130 -0.869787142 0.000000012 +7: 2 1.000 0.028016469 -0.881655824 -0.881655812 -0.000000012 +7: 2 1.200 0.026517171 -0.869787130 -0.869787127 -0.000000003 7: 2 1.400 0.024848378 -0.849409711 -0.849409714 0.000000004 7: 2 1.600 0.023052921 -0.829194760 -0.829194762 0.000000002 7: 2 1.800 0.021174391 -0.806916840 -0.806916833 -0.000000007 -7: 2 2.000 0.019255418 -0.783153757 -0.783153761 0.000000004 -7: 2 2.200 0.017336125 -0.757597743 -0.757597744 0.000000002 +7: 2 2.000 0.019255418 -0.783153757 -0.783153757 0.000000000 +7: 2 2.200 0.017336125 -0.757597743 -0.757597741 -0.000000002 7: 2 2.400 0.015452834 -0.730277351 -0.730277352 0.000000001 7: 2 2.600 0.013637077 -0.701421448 -0.701421451 0.000000003 7: 2 2.800 0.011914930 -0.671294327 -0.671294328 0.000000001 7: 2 3.000 0.010306678 -0.640127830 -0.640127830 0.000000000 -7: 2 3.200 0.008826792 -0.608140908 -0.608140906 -0.000000002 +7: 2 3.200 0.008826792 -0.608140908 -0.608140904 -0.000000003 7: 2 3.400 0.007484177 -0.575559240 -0.575559243 0.000000002 -7: 2 3.600 0.006282640 -0.542620903 -0.542620904 0.000000001 -7: 2 3.800 0.005221523 -0.509578436 -0.509578438 0.000000002 -7: 2 4.000 0.004296443 -0.476699712 -0.476699712 -0.000000001 +7: 2 3.600 0.006282640 -0.542620903 -0.542620902 -0.000000001 +7: 2 3.800 0.005221523 -0.509578436 -0.509578436 -0.000000000 +7: 2 4.000 0.004296443 -0.476699712 -0.476699710 -0.000000003 7: 2 4.200 0.003500077 -0.444266875 -0.444266874 -0.000000001 7: 2 4.400 0.002822947 -0.412572354 -0.412572354 -0.000000000 7: 2 4.600 0.002254159 -0.381911080 -0.381911078 -0.000000001 -7: 2 4.800 0.001782061 -0.352568553 -0.352568554 0.000000001 +7: 2 4.800 0.001782061 -0.352568553 -0.352568555 0.000000002 7: 2 5.000 0.001394815 -0.324805491 -0.324805492 0.000000001 7: 2 5.200 0.001080853 -0.298841517 -0.298841516 -0.000000001 -7: 2 5.400 0.000829225 -0.274842954 -0.274842954 -0.000000000 -7: 2 5.600 0.000629844 -0.252923338 -0.252923338 -0.000000000 +7: 2 5.400 0.000829225 -0.274842954 -0.274842954 0.000000000 +7: 2 5.600 0.000629844 -0.252923338 -0.252923338 0.000000000 7: 2 5.800 0.000473640 -0.233169001 -0.233169001 -0.000000001 -7: 2 6.000 0.000352629 -0.215702309 -0.215702309 -0.000000000 +7: 2 6.000 0.000352629 -0.215702309 -0.215702310 0.000000001 7: 2 6.200 0.000259921 -0.200780146 -0.200780147 0.000000001 7: 2 6.400 0.000189678 -0.188871729 -0.188871732 0.000000002 7: 2 6.600 0.000137039 -0.180551188 -0.180551190 0.000000003 7: 2 6.800 0.000098022 -0.175955357 -0.175955367 0.000000010 -7: 2 7.000 0.000069415 -0.173810452 -0.173810468 0.000000016 +7: 2 7.000 0.000069415 -0.173810452 -0.173810467 0.000000015 7: 2 7.200 0.000048666 -0.170894083 -0.170894097 0.000000014 7: 2 7.400 0.000033779 -0.163293898 -0.163293895 -0.000000004 7: 2 7.600 0.000023212 -0.149116243 -0.149116198 -0.000000045 @@ -9463,7 +9363,7 @@ 7: 2 11.400 0.000000003 -0.017861495 -0.017862916 0.000001421 7: 2 11.600 0.000000002 -0.016855994 -0.016857326 0.000001332 7: avgDiffVxc, maxDiffVxc = 0.000000679 0.000002261 -5/9 Test #7: libgridxc_test_libxc2 ............ Passed 0.31 sec +4/9 Test #7: libgridxc_test_libxc2 ............ Passed 0.30 sec test 8 Start 8: libgridxc_test_match @@ -9505,7 +9405,7 @@ 8: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 8: -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 -0.00036 8: -0.00036 -0.00036 -0.00036 -0.00036 -8: Ex, Ec: -4.3915185633273710 -0.63516344579004436 +8: Ex, Ec: -4.3915185633273710 -0.63516344579004458 8: -1.00270 -1.00104 -0.99606 -0.98881 -0.97797 -0.96486 8: -0.94869 -0.93017 -0.90922 -0.88613 -0.86109 -0.83433 8: -0.80607 -0.77656 -0.74603 -0.71470 -0.68279 -0.65051 @@ -9540,7 +9440,7 @@ 8: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 8: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 8: 0.00000 0.00000 0.00000 0.00000 -6/9 Test #8: libgridxc_test_match ............. Passed 0.02 sec +5/9 Test #8: libgridxc_test_match ............. Passed 0.02 sec test 9 Start 9: libgridxc_test_hse06 @@ -9583,7 +9483,143 @@ 9: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 9: 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 9: 0.00000 0.00000 0.00000 0.00000 0.00000 -7/9 Test #9: libgridxc_test_hse06 ............. Passed 0.02 sec +6/9 Test #9: libgridxc_test_hse06 ............. Passed 0.02 sec +2: +2: funcs= VDW +2: auths= BH +2: dr, rMax = 0.200000 20.000000 +2: iSpin r dens Vxc dExc/dDens diff +2: 1 0.000 0.047620227 -0.999477920 +2: 1 0.200 0.047382720 -0.999360161 -1.000195503 0.000835342 +2: 1 0.400 0.046677283 -0.999006885 -0.998709440 -0.000297444 +2: 1 0.600 0.045524817 -0.987412253 -0.987507999 0.000095746 +2: 1 0.800 0.043959010 -0.980158453 -0.980143398 -0.000015055 +2: 1 1.000 0.042024703 -0.963929151 -0.963927492 -0.000001659 +3: Ex, Ec = -3.716289981 -0.771674483 +3: Dx, Dc = 1.192543612 0.121155159 +2: 1 1.200 0.039775757 -0.949006509 -0.949005842 -0.000000667 +2: 1 1.400 0.037272568 -0.929353368 -0.929356351 0.000002983 +2: 1 1.600 0.034579382 -0.908100586 -0.908099063 -0.000001523 +2: 1 1.800 0.031761587 -0.884442948 -0.884442162 -0.000000786 +2: 1 2.000 0.028883127 -0.858808538 -0.858809374 0.000000836 +2: 1 2.200 0.026004187 -0.831341143 -0.831341129 -0.000000014 +3: i1 i2 i3 iSpin Vxc dExc/dDens diff +3: 2 8 13 2 -0.313847006 -0.313846988 -0.000000018 +2: 1 2.400 0.023179251 -0.802320622 -0.802320398 -0.000000223 +2: 1 2.600 0.020455616 -0.772056571 -0.772056922 0.000000351 +2: 1 2.800 0.017872394 -0.740675199 -0.740674878 -0.000000322 +2: 1 3.000 0.015460016 -0.708430779 -0.708429560 -0.000001219 +2: 1 3.200 0.013240188 -0.675669578 -0.675674010 0.000004432 +2: 1 3.400 0.011226266 -0.642459702 -0.642454689 -0.000005013 +3: 4 2 23 2 -0.524218962 -0.524218953 -0.000000009 +2: 1 3.600 0.009423960 -0.609091304 -0.609092447 0.000001143 +2: 1 3.800 0.007832284 -0.575839731 -0.575841528 0.000001797 +2: 1 4.000 0.006444664 -0.542697531 -0.542696459 -0.000001072 +2: 1 4.200 0.005250115 -0.510078329 -0.510077514 -0.000000815 +2: 1 4.400 0.004234421 -0.478003232 -0.478007540 0.000004308 +3: 5 6 2 1 -0.626312320 -0.626312325 0.000000005 +2: 1 4.600 0.003381238 -0.446577649 -0.446566566 -0.000011083 +2: 1 4.800 0.002673091 -0.416186718 -0.416202730 0.000016011 +2: 1 5.000 0.002092223 -0.386734472 -0.386724842 -0.000009631 +2: 1 5.200 0.001621280 -0.359258071 -0.359253815 -0.000004256 +2: 1 5.400 0.001243837 -0.329009264 -0.329019030 0.000009766 +2: 1 5.600 0.000944766 -0.268263860 -0.268258609 -0.000005251 +3: 4 2 9 2 -0.561691010 -0.561691008 -0.000000002 +2: 1 5.800 0.000710460 -0.184072378 -0.184073423 0.000001044 +2: 1 6.000 0.000528944 -0.147193854 -0.147194457 0.000000603 +2: 1 6.200 0.000389881 -0.169127143 -0.169125286 -0.000001857 +2: 1 6.400 0.000284517 -0.195915387 -0.195917509 0.000002122 +2: 1 6.600 0.000205559 -0.203472102 -0.203471425 -0.000000677 +2: 1 6.800 0.000147033 -0.198598658 -0.198597592 -0.000001065 +3: 7 3 21 1 -0.491741169 -0.491741178 0.000000009 +2: 1 7.000 0.000104122 -0.189565923 -0.189567430 0.000001507 +2: 1 7.200 0.000072999 -0.181016372 -0.181015280 -0.000001093 +2: 1 7.400 0.000050669 -0.173604245 -0.173604994 0.000000748 +2: 1 7.600 0.000034818 -0.165710223 -0.165709116 -0.000001106 +2: 1 7.800 0.000023687 -0.155572229 -0.155573540 0.000001311 +2: 1 8.000 0.000015954 -0.142174017 -0.142175067 0.000001050 +3: 1 2 0 2 -0.680189858 -0.680189866 0.000000008 +2: 1 8.200 0.000010638 -0.126477393 -0.126473509 -0.000003883 +2: 1 8.400 0.000007022 -0.110553043 -0.110555103 0.000002060 +2: 1 8.600 0.000004589 -0.096226748 -0.096227608 0.000000861 +2: 1 8.800 0.000002969 -0.084195519 -0.084194595 -0.000000924 +2: 1 9.000 0.000001902 -0.074352560 -0.074354361 0.000001801 +2: 1 9.200 0.000001206 -0.066227937 -0.066230345 0.000002408 +2: 1 9.400 0.000000757 -0.059254673 -0.059259092 0.000004419 +2: 1 9.600 0.000000470 -0.053256096 -0.053258876 0.000002780 +2: 1 9.800 0.000000289 -0.047889328 -0.047892332 0.000003004 +2: 1 10.000 0.000000176 -0.043050812 -0.043053582 0.000002771 +2: 1 10.200 0.000000106 -0.038722914 -0.038725317 0.000002403 +2: 1 10.400 0.000000063 -0.034770816 -0.034772942 0.000002126 +2: 1 10.600 0.000000037 -0.031177334 -0.031179205 0.000001871 +2: 1 10.800 0.000000022 -0.027908137 -0.027909793 0.000001656 +2: 1 11.000 0.000000013 -0.024937534 -0.024938993 0.000001460 +2: 1 11.200 0.000000007 -0.022242269 -0.022243500 0.000001230 +2: 1 11.400 0.000000004 -0.019801203 -0.019802332 0.000001129 +2: 1 11.600 0.000000002 -0.017594752 -0.017595947 0.000001195 +2: 1 11.800 0.000000001 -0.015604553 -0.015605211 0.000000658 +2: iSpin r dens Vxc dExc/dDens diff +2: 2 0.000 0.031746818 -0.915508806 +2: 2 0.200 0.031588480 -0.915751674 -0.916586399 0.000834725 +2: 2 0.400 0.031118189 -0.916480278 -0.916182756 -0.000297522 +2: 2 0.600 0.030349878 -0.905234497 -0.905330300 0.000095803 +2: 2 0.800 0.029306007 -0.899618247 -0.899603218 -0.000015029 +2: 2 1.000 0.028016469 -0.884545454 -0.884543806 -0.000001648 +2: 2 1.200 0.026517171 -0.871612702 -0.871612027 -0.000000675 +2: 2 1.400 0.024848378 -0.853952605 -0.853955597 0.000002992 +2: 2 1.600 0.023052921 -0.835057592 -0.835056067 -0.000001525 +2: 2 1.800 0.021174391 -0.813963082 -0.813962307 -0.000000775 +2: 2 2.000 0.019255418 -0.791103995 -0.791104835 0.000000840 +2: 2 2.200 0.017336125 -0.766590785 -0.766590755 -0.000000030 +2: 2 2.400 0.015452834 -0.740674175 -0.740673952 -0.000000223 +2: 2 2.600 0.013637077 -0.713633471 -0.713633822 0.000000351 +2: 2 2.800 0.011914930 -0.685564496 -0.685564173 -0.000000323 +2: 2 3.000 0.010306678 -0.656691901 -0.656690676 -0.000001225 +2: 2 3.200 0.008826792 -0.627334141 -0.627338573 0.000004432 +2: 2 3.400 0.007484177 -0.597534542 -0.597529531 -0.000005012 +2: 2 3.600 0.006282640 -0.567562765 -0.567563909 0.000001144 +2: 2 3.800 0.005221523 -0.537678412 -0.537680209 0.000001797 +2: 2 4.000 0.004296443 -0.507860006 -0.507858937 -0.000001070 +2: 2 4.200 0.003500077 -0.478500307 -0.478499493 -0.000000815 +2: 2 4.400 0.002822947 -0.449602251 -0.449606560 0.000004310 +2: 2 4.600 0.002254159 -0.421308745 -0.421297662 -0.000011083 +2: 2 4.800 0.001782061 -0.394081537 -0.394097551 0.000016013 +2: 2 5.000 0.001394815 -0.368503162 -0.368493534 -0.000009628 +2: 2 5.200 0.001080853 -0.338654863 -0.338650607 -0.000004256 +2: 2 5.400 0.000829225 -0.277895720 -0.277905487 0.000009768 +2: 2 5.600 0.000629844 -0.196381546 -0.196376296 -0.000005250 +2: 2 5.800 0.000473640 -0.161618667 -0.161619714 0.000001047 +2: 2 6.000 0.000352629 -0.182070066 -0.182070669 0.000000603 +2: 2 6.200 0.000259921 -0.206718897 -0.206717039 -0.000001858 +2: 2 6.400 0.000189678 -0.212964826 -0.212966944 0.000002118 +2: 2 6.600 0.000137039 -0.206427971 -0.206427295 -0.000000676 +2: 2 6.800 0.000098022 -0.195576084 -0.195575021 -0.000001063 +2: 2 7.000 0.000069415 -0.184792808 -0.184794315 0.000001508 +2: 2 7.200 0.000048666 -0.176119925 -0.176118834 -0.000001091 +2: 2 7.400 0.000033779 -0.169045503 -0.169046254 0.000000751 +2: 2 7.600 0.000023212 -0.161554180 -0.161553078 -0.000001102 +2: 2 7.800 0.000015792 -0.151793526 -0.151794847 0.000001322 +2: 2 8.000 0.000010636 -0.138751509 -0.138752581 0.000001072 +2: 2 8.200 0.000007092 -0.123406831 -0.123402998 -0.000003833 +2: 2 8.400 0.000004681 -0.107833248 -0.107835423 0.000002176 +2: 2 8.600 0.000003059 -0.093844217 -0.093845341 0.000001124 +2: 2 8.800 0.000001979 -0.082118108 -0.082117785 -0.000000323 +2: 2 9.000 0.000001268 -0.072533230 -0.072536399 0.000003169 +2: 2 9.200 0.000000804 -0.064613896 -0.064617441 0.000003544 +2: 2 9.400 0.000000504 -0.057796389 -0.057800206 0.000003817 +2: 2 9.600 0.000000313 -0.051913010 -0.051915902 0.000002892 +2: 2 9.800 0.000000193 -0.046631823 -0.046634643 0.000002820 +2: 2 10.000 0.000000117 -0.041859516 -0.041862069 0.000002552 +2: 2 10.200 0.000000071 -0.037586671 -0.037588904 0.000002233 +2: 2 10.400 0.000000042 -0.033684342 -0.033686314 0.000001972 +2: 2 10.600 0.000000025 -0.030139120 -0.030140869 0.000001749 +2: 2 10.800 0.000000015 -0.026918806 -0.026920326 0.000001520 +2: 2 11.000 0.000000008 -0.023998661 -0.023999989 0.000001328 +2: 2 11.200 0.000000005 -0.021355613 -0.021356851 0.000001238 +2: 2 11.400 0.000000003 -0.018968230 -0.018969178 0.000000948 +2: 2 11.600 0.000000002 -0.016816386 -0.016817153 0.000000767 +2: avgDiffVxc, maxDiffVxc = 0.000088776 0.000835342 +7/9 Test #2: libgridxc_test2 .................. Passed 39.53 sec 4: 4: funcs= VDW 4: auths= BH @@ -9593,8 +9629,8 @@ 4: atomEc, cellEc, diff = -0.679499275 -0.679753307 0.000254032 4: atomDx, cellDx, diff = 1.349799036 1.349797201 0.000001835 4: atomDc, cellDc, diff = 0.155982425 0.155866069 0.000116356 -4: avgDiffVxc, maxDiffVxc = 0.000006163 0.038047291 -8/9 Test #4: libgridxc_test4 .................. Passed 31.94 sec +4: avgDiffVxc, maxDiffVxc = 0.000006162 0.038047291 +8/9 Test #4: libgridxc_test4 .................. Passed 42.14 sec 3: xc stress * volume = 3: -4.405894836 -0.011039400 0.003122993 3: -0.011039400 -4.442866097 0.004079677 @@ -9607,11 +9643,11 @@ 3: 0.000022309 -0.000006705 0.000059142 3: -0.000006705 0.000002015 -0.000017774 3: 0.000059142 -0.000017774 0.000156789 -9/9 Test #3: libgridxc_test3 .................. Passed 36.91 sec +9/9 Test #3: libgridxc_test3 .................. Passed 48.47 sec 100% tests passed, 0 tests failed out of 9 -Total Test time (real) = 36.94 sec +Total Test time (real) = 48.48 sec make[1]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' create-stamp debian/debhelper-build-stamp fakeroot debian/rules binary @@ -9619,7 +9655,7 @@ dh_testroot -O--buildsystem=cmake dh_prep -O--buildsystem=cmake dh_auto_install --destdir=debian/libgridxc-dev/ -O--buildsystem=cmake - cd obj-arm-linux-gnueabihf && make -j3 install DESTDIR=/build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" + cd obj-arm-linux-gnueabihf && make -j4 install DESTDIR=/build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev AM_UPDATE_INFO_DIR=no "INSTALL=install --strip-program=true" make[1]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' /usr/bin/cmake -S/build/reproducible-path/libgridxc-2.0.1 -B/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf --check-build-system CMakeFiles/Makefile.cmake 0 /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/CMakeFiles /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf//CMakeFiles/progress.marks @@ -9637,83 +9673,83 @@ make -f Testers/CMakeFiles/libgridxc-test1.dir/build.make Testers/CMakeFiles/libgridxc-test1.dir/depend make -f Testers/CMakeFiles/libgridxc-test2.dir/build.make Testers/CMakeFiles/libgridxc-test2.dir/depend make -f Testers/CMakeFiles/libgridxc-test3.dir/build.make Testers/CMakeFiles/libgridxc-test3.dir/depend +make -f Testers/CMakeFiles/libgridxc-test4.dir/build.make Testers/CMakeFiles/libgridxc-test4.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test1.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test2.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test3.dir/DependInfo.cmake "--color=" +make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test4.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -make -f Testers/CMakeFiles/libgridxc-test3.dir/build.make Testers/CMakeFiles/libgridxc-test3.dir/build +make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +make -f Testers/CMakeFiles/libgridxc-test2.dir/build.make Testers/CMakeFiles/libgridxc-test2.dir/build make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test1.dir/build.make Testers/CMakeFiles/libgridxc-test1.dir/build +make -f Testers/CMakeFiles/libgridxc-test3.dir/build.make Testers/CMakeFiles/libgridxc-test3.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test3.dir/build'. +make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test2.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test3.dir/build'. make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test1.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -make -f Testers/CMakeFiles/libgridxc-test2.dir/build.make Testers/CMakeFiles/libgridxc-test2.dir/build -[ 68%] Built target libgridxc-test3 -make -f Testers/CMakeFiles/libgridxc-test4.dir/build.make Testers/CMakeFiles/libgridxc-test4.dir/depend -[ 72%] Built target libgridxc-test1 -make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test2.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +make -f Testers/CMakeFiles/libgridxc-test4.dir/build.make Testers/CMakeFiles/libgridxc-test4.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test4.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test4.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +[ 72%] Built target libgridxc-test2 +[ 72%] Built target libgridxc-test3 +[ 76%] Built target libgridxc-test1 make -f Testers/CMakeFiles/libgridxc-test6.dir/build.make Testers/CMakeFiles/libgridxc-test6.dir/depend -[ 76%] Built target libgridxc-test2 make -f Testers/CMakeFiles/libgridxc-test_libxc.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc.dir/depend +make -f Testers/CMakeFiles/libgridxc-test_libxc2.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc2.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test6.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc.dir/DependInfo.cmake "--color=" -make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -make -f Testers/CMakeFiles/libgridxc-test4.dir/build.make Testers/CMakeFiles/libgridxc-test4.dir/build -make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test6.dir/DependInfo.cmake "--color=" make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test4.dir/build'. +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc2.dir/DependInfo.cmake "--color=" +[ 80%] Built target libgridxc-test4 +make -f Testers/CMakeFiles/libgridxc-test_match.dir/build.make Testers/CMakeFiles/libgridxc-test_match.dir/depend +make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_match.dir/DependInfo.cmake "--color=" make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test6.dir/build.make Testers/CMakeFiles/libgridxc-test6.dir/build make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test_libxc.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc.dir/build -[ 80%] Built target libgridxc-test4 -make -f Testers/CMakeFiles/libgridxc-test_libxc2.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc2.dir/depend make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test6.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test_libxc.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_libxc2.dir/DependInfo.cmake "--color=" -[ 84%] Built target libgridxc-test6 -make -f Testers/CMakeFiles/libgridxc-test_match.dir/build.make Testers/CMakeFiles/libgridxc-test_match.dir/depend -make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_match.dir/DependInfo.cmake "--color=" -[ 88%] Built target libgridxc-test_libxc -make -f Testers/CMakeFiles/libgridxc-test_hse06.dir/build.make Testers/CMakeFiles/libgridxc-test_hse06.dir/depend -make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -make -f Testers/CMakeFiles/libgridxc-test_match.dir/build.make Testers/CMakeFiles/libgridxc-test_match.dir/build make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test_libxc2.dir/build.make Testers/CMakeFiles/libgridxc-test_libxc2.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_hse06.dir/DependInfo.cmake "--color=" +make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test_libxc2.dir/build'. +make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +make -f Testers/CMakeFiles/libgridxc-test_match.dir/build.make Testers/CMakeFiles/libgridxc-test_match.dir/build make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test_match.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +[ 84%] Built target libgridxc-test6 +make -f Testers/CMakeFiles/libgridxc-test_hse06.dir/build.make Testers/CMakeFiles/libgridxc-test_hse06.dir/depend +[ 88%] Built target libgridxc-test_libxc make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test_libxc2.dir/build'. -make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' +cd /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf && /usr/bin/cmake -E cmake_depends "Unix Makefiles" /build/reproducible-path/libgridxc-2.0.1 /build/reproducible-path/libgridxc-2.0.1/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/Testers/CMakeFiles/libgridxc-test_hse06.dir/DependInfo.cmake "--color=" +[ 92%] Built target libgridxc-test_libxc2 +[ 96%] Built target libgridxc-test_match make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make -f Testers/CMakeFiles/libgridxc-test_hse06.dir/build.make Testers/CMakeFiles/libgridxc-test_hse06.dir/build -[ 92%] Built target libgridxc-test_match make[3]: Entering directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' make[3]: Nothing to be done for 'Testers/CMakeFiles/libgridxc-test_hse06.dir/build'. make[3]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' -[ 96%] Built target libgridxc-test_libxc2 [100%] Built target libgridxc-test_hse06 make[2]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' /usr/bin/cmake -E cmake_progress_start /build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf/CMakeFiles 0 @@ -9731,40 +9767,40 @@ -- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/lib/arm-linux-gnueabihf/cmake/libgridxc/libgridxc-targets.cmake -- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/lib/arm-linux-gnueabihf/cmake/libgridxc/libgridxc-targets-relwithdebinfo.cmake -- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0 --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_sorting.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_chkgmx.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_am05.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_config.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_vv_vdwxc.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_fft3d.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_xwpbe.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_precision.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_cell.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_bessph.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_hybrids.mod -- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_vdwxc.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_radfft.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_alloc.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_chkgmx.mod -- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_gpfa_core_sp.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_walltime.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_gga.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_fftr.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_lda.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_bessph.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_xwpbe.mod -- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_moreparallelsubs.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_interpolation.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_alloc.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_gpfa_core_dp.mod -- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_minvec.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_precision.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_sys.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_debugxc.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_sorting.mod -- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_array.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_hybrids.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_cellsubs.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_xcmod.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_fft_gpfa.mod -- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_mesh3d.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_gpfa_core_dp.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_debugxc.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_mesh1d.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc.mod -- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_io.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_gga.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_radfft.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_xcmod.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_fftr.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_mesh1d.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_lda.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_am05.mod -- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_atom.mod --- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_cell.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_config.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_vv_vdwxc.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_walltime.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_fft_gpfa.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_cellsubs.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_fft3d.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_interpolation.mod +-- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/include/libgridxc/GNU-13.2.0/gridxc_sys.mod -- Installing: /build/reproducible-path/libgridxc-2.0.1/debian/libgridxc-dev/usr/share/licenses/libgridxc/COPYING make[1]: Leaving directory '/build/reproducible-path/libgridxc-2.0.1/obj-arm-linux-gnueabihf' dh_installdocs -O--buildsystem=cmake @@ -9794,12 +9830,14 @@ dpkg-buildpackage: info: binary-only upload (no source included) dpkg-genchanges: info: including full source code in upload I: copying local configuration +I: user script /srv/workspace/pbuilder/20466/tmp/hooks/B01_cleanup starting +I: user script /srv/workspace/pbuilder/20466/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/10433 and its subdirectories -I: Current time: Sat May 11 10:58:56 -12 2024 -I: pbuilder-time-stamp: 1715468336 +I: removing directory /srv/workspace/pbuilder/20466 and its subdirectories +I: Current time: Sun May 12 13:02:55 +14 2024 +I: pbuilder-time-stamp: 1715468575