+ INPUT=triazine + source /users/p18005/veril/tmpdir/qp2/quantum_package.rc ++ QP_ROOT=/NOT/FOUND ++ case "$(ps -p $$ -ocomm=)" in +++ ps -p 33560 -ocomm= +++ dirname '/users/p18005/veril/tmpdir/qp2/quantum_package.rc[0]' ++ QP_ROOT=/users/p18005/veril/tmpdir/qp2 +++ cd /users/p18005/veril/tmpdir/qp2 +++ pwd -P ++ export QP_ROOT=/tmpdir/veril/qp2 ++ QP_ROOT=/tmpdir/veril/qp2 ++ WD=/users/p18005/veril/tmpdir/Ec/triazine/cc-pvdz ++ cd /tmpdir/veril/qp2/etc ++ for SCRIPT in '*.rc' ++ source 00.qp_root.rc +++ export QP_ROOT=/tmpdir/veril/qp2 +++ QP_ROOT=/tmpdir/veril/qp2 ++ for SCRIPT in '*.rc' ++ source autocomplete.rc ++++ ps -p 33560 -ocomm= +++ [[ slurm_script == \z\s\h ]] ++ for SCRIPT in '*.rc' ++ source configure.rc +++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++ ps -p 33560 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ complete -F _configure_Complete configure ++ for SCRIPT in '*.rc' ++ source ezfio.rc +++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio +++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++ ps -p 33560 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh ++ for SCRIPT in '*.rc' ++ source irpf90.rc +++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 +++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 +++ source /tmpdir/veril/qp2/etc/autocomplete.rc +++++ ps -p 33560 -ocomm= ++++ [[ slurm_script == \z\s\h ]] +++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash ++ for SCRIPT in '*.rc' ++ source libraries.rc +++ QP_LIB= ++ for SCRIPT in '*.rc' ++ source local.rc ++ for SCRIPT in '*.rc' ++ source ninja.rc +++ export NINJA=/tmpdir/veril/qp2/bin/ninja +++ NINJA=/tmpdir/veril/qp2/bin/ninja ++ for SCRIPT in '*.rc' ++ source ocaml.rc +++ [[ -z /tmpdir/veril/qp2/external/opam ]] +++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh ++ for SCRIPT in '*.rc' ++ source paths.rc +++ QP_PYTHON= +++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc +++ source ezfio.rc ++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 33560 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh +++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc +++ source irpf90.rc ++++ export IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ IRPF90_PATH=/tmpdir/veril/qp2/external/irpf90-v1.7.6 ++++ export PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ PATH=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ export IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ IRPF90=/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin/irpf90 ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 33560 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/irpf90-v1.7.6/irpman-completions.bash +++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc +++ source ninja.rc ++++ export NINJA=/tmpdir/veril/qp2/bin/ninja ++++ NINJA=/tmpdir/veril/qp2/bin/ninja +++ for i in ezfio.rc irpf90.rc ninja.rc ocaml.rc +++ source ocaml.rc ++++ [[ -z /tmpdir/veril/qp2/external/opam ]] ++++ source /tmpdir/veril/qp2/external/opam/opam-init/init.sh +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python +++ export QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile +++ QP_PYTHON=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile ++++ qp_prepend_export PYTHONPATH /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile ++++ eval 'value_1=${PYTHONPATH}' +++++ value_1=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ++++ [[ -z /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ]] ++++ echo /tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: +++ export PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: +++ PYTHONPATH=/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/external/ezfio/Python::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile: ++++ qp_prepend_export PATH :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml ++++ eval 'value_1=${PATH}' +++++ value_1=/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ [[ -z /tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ]] ++++ echo :/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++ export PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin +++ PATH=:/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/tmpdir/veril/qp2/external/opam/4.07.1/bin::/tmpdir/veril/qp2/external/ezfio/Python:/tmpdir/veril/qp2/scripts:/tmpdir/veril/qp2/scripts/ezfio_interface:/tmpdir/veril/qp2/scripts/utility:/tmpdir/veril/qp2/scripts/module:/tmpdir/veril/qp2/scripts/compilation:/tmpdir/veril/qp2/external/Python:/tmpdir/veril/qp2/external/Python/resultsFile:/tmpdir/veril/qp2/bin:/tmpdir/veril/qp2/ocaml:/tmpdir/veril/qp2/external/opam/4.07.1/bin:/usr/lpp/mmfs/bin/:/usr/lpp/mmfs/bin/:/usr/local/git/2.9.5/bin:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/bin:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/bin/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/../inspector/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../advisor/bin64:/usr/local/intel/2018.2.046/compilers_and_libraries/../vtune_amplifier/bin64/:/usr/lib64/qt4/bin:/usr/lpp/mmfs/bin/:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/users/p18005/veril/.local/bin:/users/p18005/veril/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin:/tmpdir/veril/qp2/external/irpf90-v1.7.6/bin ++++ qp_prepend_export LD_LIBRARY_PATH /tmpdir/veril/qp2/lib ++++ eval 'value_1=${LD_LIBRARY_PATH}' +++++ value_1=/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ++++ [[ -z /tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ]] ++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib +++ export LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib +++ LD_LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib:/usr/local/lib64:/usr/local/lib ++++ qp_prepend_export LIBRARY_PATH /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64 ++++ eval 'value_1=${LIBRARY_PATH}' +++++ value_1=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ [[ -z /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ]] ++++ echo /tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++ export LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 +++ LIBRARY_PATH=/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/tmpdir/veril/qp2/lib:/tmpdir/veril/qp2/lib64:/usr/local/git/2.9.5/lib64:/usr/local/intel/2018.2.046/impi/2018.2.199/intel64/lib:/usr/local/intel/2018.2.046/compilers_and_libraries/../mkl/lib/intel64:/usr/local/intel/2018.2.046/compilers_and_libraries/linux/lib/intel64 ++++ qp_prepend_export C_INCLUDE_PATH /tmpdir/veril/qp2/include ++++ eval 'value_1=${C_INCLUDE_PATH}' +++++ value_1=/tmpdir/veril/qp2/include: ++++ [[ -z /tmpdir/veril/qp2/include: ]] ++++ echo /tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include: +++ export C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include: +++ C_INCLUDE_PATH=/tmpdir/veril/qp2/include:/tmpdir/veril/qp2/include: ++ for SCRIPT in '*.rc' ++ source qp.rc ++++ ps -p 33560 -ocomm= +++ [[ slurm_script == \z\s\h ]] +++ source /tmpdir/veril/qp2/etc/ezfio.rc ++++ export QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ QP_EZFIO=/tmpdir/veril/qp2/external/ezfio ++++ source /tmpdir/veril/qp2/etc/autocomplete.rc ++++++ ps -p 33560 -ocomm= +++++ [[ slurm_script == \z\s\h ]] ++++ source_if_exists /tmpdir/veril/qp2/external/ezfio/Bash/ezfio.sh +++ complete -F _qp_Complete qp ++ cd /users/p18005/veril/tmpdir/Ec/triazine/cc-pvdz ++ [[ -z /tmpdir/veril/qp2 ]] + set -e + ./localize.sh triazine.ang /tmpdir/veril/qp2/data/basis/cc-pvdz triazine Orbital localization Method : Boys_er Separation type : Sigma/pi Max number of iterations : 1000000 cc : 1e-05 epsilon : 1. charge : 0 Rotation pre angle : 0.001 Criterion max_angle norm_angle average_angle Orbital lists: Core: [1,2,3,4,5,6,] Occupied: [7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,] Virtual: [22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,] Sigma occ: [7,8,9,10,11,12,13,14,15,16,17,18,] Pi occ: [19,20,21,] Sigma vir: [25,26,27,28,29,30,31,32,33,34,35,36,37,38,43,44,45,47,48,51,52,57,58,60,61,62,63,64,65,66,69,70,71,72,73,74,76,77,81,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,] Pi vir: [22,23,24,39,40,41,42,46,49,50,53,54,55,56,59,67,68,75,78,79,80,82,83,84,] 0 11.760235 -0.784262 1.839712 0.002920 1 17.627941 0.783923 1.224458 0.001944 2 22.654246 0.437449 1.053494 0.001672 3 27.016564 -0.429611 0.856815 0.001360 4 32.599849 -0.421856 0.614690 0.000976 5 37.419328 0.414633 0.183474 0.000291 6 37.741268 0.089836 0.132356 0.000210 7 38.007751 0.086797 0.049484 0.000079 8 38.033686 0.025359 0.034096 0.000054 9 38.054077 -0.023886 0.004628 0.000007 10 38.054135 -0.002141 0.003501 0.000006 11 38.054161 -0.001425 0.002863 0.000005 12 38.054215 0.001154 0.002353 0.000004 13 38.054255 0.001053 0.001821 0.000003 14 38.054306 -0.001012 0.001126 0.000002 15 38.054319 -0.000490 0.000887 0.000001 16 38.054329 0.000446 0.000625 0.000001 17 38.054330 -0.000323 0.000427 0.000001 18 38.054331 -0.000257 0.000224 0.000000 19 38.054331 0.000143 0.000097 0.000000 20 38.054331 -0.000066 0.000024 0.000000 21 38.054331 0.000013 0.000015 0.000000 22 38.054331 0.000011 0.000003 0.000000 23 38.054331 0.000001 0.000003 0.000000 0 6.521575 0.785391 6.295208 0.004996 1 11.090325 -0.785328 5.672363 0.004502 2 17.440325 0.784935 5.244043 0.004162 3 19.048017 0.784129 4.819089 0.003825 4 24.915906 0.783866 4.900765 0.003889 5 25.559998 -0.760807 4.681870 0.003716 6 27.598127 -0.772299 4.645228 0.003687 7 28.161134 -0.766132 4.501730 0.003573 8 28.800893 -0.758108 4.262347 0.003383 9 30.856354 -0.773584 4.169467 0.003309 10 31.416044 -0.762367 4.014246 0.003186 11 34.019659 0.733321 3.400386 0.002699 12 35.158869 0.708348 3.373801 0.002678 13 36.487620 -0.715350 3.468521 0.002753 14 37.615199 -0.703401 3.433204 0.002725 15 38.922304 0.711077 3.522625 0.002796 16 39.413546 -0.713023 3.466411 0.002751 17 40.360421 -0.726922 3.416853 0.002712 18 40.846920 -0.700463 3.361042 0.002667 19 41.846369 0.731363 3.308374 0.002626 20 43.333416 0.693787 3.243173 0.002574 21 44.804299 -0.686553 3.176725 0.002521 22 45.734583 0.654879 3.068216 0.002435 23 47.395716 0.707853 2.915928 0.002314 24 48.017315 0.640626 2.720921 0.002159 25 50.240697 -0.709075 2.793341 0.002217 26 52.075562 0.594603 2.698320 0.002142 27 52.316113 0.612242 2.467709 0.001958 28 52.546889 -0.463205 2.435704 0.001933 29 54.810222 0.521459 2.504802 0.001988 30 55.246212 -0.541063 2.329307 0.001849 31 56.517074 0.585924 2.200115 0.001746 32 57.589812 0.411323 2.180061 0.001730 33 58.653204 -0.507003 2.059137 0.001634 34 62.316536 0.401243 1.933681 0.001535 35 64.880606 0.389650 2.063053 0.001637 36 65.078330 0.718417 1.880177 0.001492 37 65.521530 -0.363134 1.838834 0.001459 38 67.607969 0.368704 1.810604 0.001437 39 67.907661 0.408287 1.707177 0.001355 40 69.216210 0.297984 1.690013 0.001341 41 69.611307 0.338682 1.629111 0.001293 42 71.847285 0.295615 1.577406 0.001252 43 73.983650 0.290015 1.527721 0.001212 44 74.887846 -0.331798 1.443778 0.001146 45 76.365879 0.258461 1.406599 0.001116 46 79.075057 0.247735 1.366577 0.001085 47 80.778036 -0.243036 1.305691 0.001036 48 81.121264 -0.266475 1.272483 0.001010 49 81.446595 -0.227941 1.227354 0.000974 50 82.421282 0.206235 1.190665 0.000945 51 82.719990 -0.204111 1.175380 0.000933 52 82.995127 -0.236311 1.131627 0.000898 53 84.259432 0.232222 1.093972 0.000868 54 85.438710 -0.200481 1.041484 0.000827 55 85.643849 0.199082 0.999421 0.000793 56 88.143321 -0.191722 0.957226 0.000760 57 89.005114 0.188415 0.940361 0.000746 58 89.496303 -0.223270 0.882524 0.000700 59 90.317356 -0.158917 0.860218 0.000683 60 90.870370 0.155351 0.826585 0.000656 61 91.927255 0.155029 0.800464 0.000635 62 92.136270 0.158190 0.775284 0.000615 63 92.901322 -0.149158 0.747875 0.000594 64 94.067500 0.138280 0.750816 0.000596 65 94.147904 0.181865 0.701530 0.000557 66 94.562508 -0.139430 0.680617 0.000540 67 95.666028 -0.137754 0.645466 0.000512 68 95.743392 -0.131898 0.607956 0.000483 69 96.796503 -0.128820 0.580407 0.000461 70 98.076008 -0.118014 0.556567 0.000442 71 98.185862 -0.100539 0.541187 0.000430 72 99.002435 -0.099745 0.519307 0.000412 73 99.328298 -0.098617 0.500095 0.000397 74 99.642763 -0.094841 0.479246 0.000380 75 99.725996 -0.087738 0.464194 0.000368 76 99.805829 -0.085449 0.446687 0.000355 77 99.976521 0.081308 0.431539 0.000342 78 100.353454 -0.075592 0.418428 0.000332 79 100.527195 -0.074950 0.407714 0.000324 80 100.668983 -0.073848 0.393782 0.000313 81 100.703321 -0.073915 0.377218 0.000299 82 100.868132 0.072279 0.365435 0.000290 83 101.013391 -0.076568 0.348251 0.000276 84 101.068330 0.070704 0.335377 0.000266 85 101.373914 0.068225 0.318382 0.000253 86 101.613490 0.061719 0.308280 0.000245 87 101.856077 -0.060585 0.293277 0.000233 88 102.051473 0.060444 0.280207 0.000222 89 102.172327 -0.058877 0.267415 0.000212 90 102.206579 0.055862 0.254799 0.000202 91 102.530486 0.057016 0.242330 0.000192 92 102.542703 -0.051109 0.232556 0.000185 93 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516.334786 0.119851 2.784463 0.000491 1024 516.375670 0.142870 2.780331 0.000490 1025 516.396065 -0.145996 2.772476 0.000489 1026 516.596887 -0.119751 2.772726 0.000489 1027 516.926996 0.121384 2.769151 0.000488 1028 516.957458 -0.137039 2.763543 0.000487 1029 517.019406 -0.130240 2.758376 0.000486 1030 517.178369 0.118718 2.765674 0.000488 1031 517.181857 -0.233335 2.745286 0.000484 1032 517.384648 0.119402 2.744485 0.000484 1033 517.732671 -0.120841 2.754502 0.000486 1034 517.737182 0.196677 2.751128 0.000485 1035 517.742537 0.169443 2.748957 0.000485 1036 517.937477 0.129936 2.750715 0.000485 1037 517.938786 -0.122144 2.745321 0.000484 1038 517.957962 -0.120953 2.745163 0.000484 1039 518.124478 0.115693 2.736788 0.000483 1040 519.031204 -0.121585 2.732283 0.000482 1041 519.625758 -0.118660 2.722050 0.000480 1042 520.228812 0.115699 2.720795 0.000480 1043 520.493355 -0.115250 2.716236 0.000479 1044 520.797364 0.116486 2.721628 0.000480 1045 520.905763 0.135742 2.716623 0.000479 1046 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1803 624.261067 0.046831 1.118722 0.000197 1804 624.268311 0.046655 1.116763 0.000197 1805 624.562449 0.045497 1.116735 0.000197 1806 624.562746 -0.050849 1.114725 0.000197 1807 624.824096 -0.045315 1.113190 0.000196 1808 624.833891 -0.048239 1.111659 0.000196 1809 624.837629 0.051823 1.109784 0.000196 1810 624.865017 -0.045113 1.108491 0.000196 1811 625.060352 -0.045067 1.106569 0.000195 1812 625.104802 0.045009 1.104252 0.000195 1813 625.165499 -0.045983 1.102031 0.000194 1814 625.282744 0.045002 1.100186 0.000194 1815 625.321814 0.044950 1.098406 0.000194 1816 625.379452 0.044728 1.100579 0.000194 1817 625.379939 0.054096 1.097990 0.000194 1818 625.570562 -0.046085 1.096277 0.000193 1819 625.608010 -0.044497 1.095223 0.000193 1820 625.615153 0.047119 1.096650 0.000193 1821 625.617734 0.066258 1.093436 0.000193 1822 625.692371 -0.046607 1.092590 0.000193 1823 625.789069 0.045399 1.090884 0.000192 1824 625.790544 -0.044762 1.089060 0.000192 1825 625.828270 -0.044325 1.088319 0.000192 1826 625.895146 0.044141 1.086671 0.000192 1827 625.991721 0.044122 1.085032 0.000191 1828 626.076511 0.044428 1.083151 0.000191 1829 626.185250 -0.044010 1.081254 0.000191 1830 626.218556 0.043934 1.080252 0.000191 1831 626.253336 0.044789 1.078115 0.000190 1832 626.305420 -0.043646 1.078531 0.000190 1833 626.305826 0.058254 1.075192 0.000190 1834 626.311222 0.043580 1.074994 0.000190 1835 626.658125 -0.043515 1.073116 0.000189 1836 626.724675 -0.043467 1.070960 0.000189 1837 626.929387 0.043254 1.069722 0.000189 1838 626.970619 -0.043449 1.068226 0.000188 1839 627.094435 0.043155 1.066414 0.000188 1840 627.209747 0.043060 1.065576 0.000188 1841 627.322784 -0.043366 1.069335 0.000189 1842 627.323531 -0.084760 1.061989 0.000187 1843 627.594781 0.045080 1.074665 0.000190 1844 627.595841 -0.109396 1.063048 0.000187 1845 627.596331 0.056129 1.060263 0.000187 1846 627.713073 -0.045359 1.059472 0.000187 1847 627.719145 -0.044393 1.058340 0.000187 1848 627.789090 -0.044274 1.056384 0.000186 1849 627.797104 -0.044539 1.055820 0.000186 1850 628.121175 -0.043908 1.054022 0.000186 1851 628.130496 -0.044135 1.052323 0.000186 1852 628.154676 0.043768 1.052071 0.000186 1853 628.332631 0.043544 1.053104 0.000186 1854 628.332860 -0.049708 1.050519 0.000185 1855 628.342129 0.043130 1.050726 0.000185 1856 628.342400 -0.051090 1.048285 0.000185 1857 628.417708 -0.043021 1.046828 0.000185 1858 628.586397 -0.043015 1.044241 0.000184 1859 628.725694 -0.042935 1.043215 0.000184 1860 628.850999 0.043823 1.041091 0.000184 1861 628.974280 -0.043153 1.039611 0.000183 1862 628.979699 -0.042983 1.037926 0.000183 1863 629.114826 0.042683 1.036079 0.000183 1864 629.213586 -0.042651 1.033825 0.000182 1865 629.233459 -0.043300 1.031655 0.000182 1866 629.353122 0.042606 1.029939 0.000182 1867 629.420663 -0.042546 1.029096 0.000181 1868 629.667688 0.042580 1.031138 0.000182 1869 629.668142 0.063159 1.026896 0.000181 1870 629.671023 -0.042534 1.025411 0.000181 1871 629.926994 -0.042224 1.024280 0.000181 1872 629.930847 -0.042188 1.023000 0.000180 1873 630.102803 -0.042124 1.020816 0.000180 1874 630.232110 -0.041905 1.020268 0.000180 1875 630.232311 0.042678 1.018968 0.000180 1876 630.308711 -0.041986 1.016778 0.000179 1877 630.338027 0.041840 1.016425 0.000179 1878 630.358369 -0.042274 1.015125 0.000179 1879 630.358974 -0.046631 1.012870 0.000179 1880 630.365704 -0.041807 1.011139 0.000178 1881 630.428417 -0.041723 1.009202 0.000178 1882 630.441667 -0.041718 1.008561 0.000178 1883 630.471892 0.045878 1.006563 0.000178 1884 630.523213 -0.041659 1.004281 0.000177 1885 630.664877 -0.041562 1.002042 0.000177 1886 630.665038 0.041432 1.000317 0.000176 1887 630.819636 -0.041388 0.999386 0.000176 1888 630.915699 -0.041319 0.998500 0.000176 1889 630.931064 -0.045040 0.996741 0.000176 1890 630.944454 0.041857 0.995044 0.000175 1891 631.031010 0.041363 0.993529 0.000175 1892 631.056204 0.040892 0.991654 0.000175 1893 631.195770 0.040746 0.989857 0.000175 1894 631.223474 0.040489 0.987983 0.000174 1895 631.250414 0.040349 0.985836 0.000174 1896 631.342713 -0.040511 0.984418 0.000174 1897 631.409075 -0.040216 0.984977 0.000174 1898 631.409657 0.046262 0.983200 0.000173 1899 631.414478 0.041661 0.987161 0.000174 1900 631.414809 0.078713 0.981020 0.000173 1901 631.590209 0.040627 0.981444 0.000173 1902 631.590397 0.049607 0.979173 0.000173 1903 631.739892 0.040677 0.978705 0.000173 1904 631.768273 0.040122 0.977018 0.000172 1905 631.929006 -0.040000 0.977910 0.000172 1906 631.937535 -0.039847 0.976811 0.000172 1907 632.047208 -0.039787 0.984396 0.000174 1908 632.047842 0.093758 0.976267 0.000172 1909 632.228652 -0.039756 0.974391 0.000172 1910 632.246253 -0.039652 0.973061 0.000172 1911 632.261770 -0.039461 0.972445 0.000172 1912 632.269067 -0.039394 0.970898 0.000171 1913 632.274433 -0.039779 0.969749 0.000171 1914 632.334399 -0.039390 0.968231 0.000171 1915 632.362399 0.039265 0.967285 0.000171 1916 632.384378 0.041096 0.964984 0.000170 1917 632.480311 -0.039208 0.963140 0.000170 1918 632.507120 -0.039169 0.961268 0.000170 1919 632.538888 0.039525 0.959259 0.000169 1920 632.548818 0.039116 0.957356 0.000169 1921 632.571600 -0.039959 0.955478 0.000169 1922 632.600460 -0.039077 0.954523 0.000168 1923 632.706611 0.039070 0.952898 0.000168 1924 632.706995 0.039332 0.951162 0.000168 1925 632.721219 -0.039285 0.949732 0.000168 1926 632.787204 -0.038949 0.948814 0.000167 1927 632.809080 -0.038946 0.946466 0.000167 1928 632.860270 -0.038933 0.945808 0.000167 1929 632.884495 0.040831 0.944670 0.000167 1930 632.925298 0.039497 0.943037 0.000166 1931 632.988263 0.039183 0.943377 0.000166 1932 633.038382 0.038923 0.939541 0.000166 1933 633.126586 0.038753 0.937102 0.000165 1934 633.191527 0.038571 0.935165 0.000165 1935 633.286599 -0.038523 0.933235 0.000165 1936 633.370732 0.038514 0.931060 0.000164 1937 633.444648 -0.038669 0.930692 0.000164 1938 633.445726 0.039396 0.929111 0.000164 1939 633.590941 0.038473 0.927351 0.000164 1940 633.633569 0.038441 0.925841 0.000163 1941 633.718209 -0.038426 0.925982 0.000163 1942 633.718332 -0.042089 0.923675 0.000163 1943 633.799615 -0.038415 0.923518 0.000163 1944 633.803668 0.038342 0.923030 0.000163 1945 634.010325 0.038257 0.921065 0.000162 1946 634.015390 -0.040072 0.919878 0.000162 1947 634.054584 0.039050 0.919030 0.000162 1948 634.075709 -0.039474 0.918554 0.000162 1949 634.117540 -0.039350 0.917257 0.000162 1950 634.137538 0.038569 0.915564 0.000161 1951 634.203765 -0.038340 0.914378 0.000161 1952 634.283716 -0.039737 0.915136 0.000161 1953 634.283978 -0.047842 0.912295 0.000161 1954 634.399507 -0.038648 0.912623 0.000161 1955 634.401956 0.042323 0.911148 0.000161 1956 634.427467 -0.039524 0.908756 0.000160 1957 634.478080 -0.038425 0.906159 0.000160 1958 634.748156 -0.038408 0.909087 0.000160 1959 634.748709 0.067237 0.903663 0.000159 1960 634.761134 0.038208 0.902402 0.000159 1961 634.874497 0.038163 0.900967 0.000159 1962 634.909812 0.038139 0.898575 0.000158 1963 634.962707 0.038045 0.897369 0.000158 1964 635.006471 -0.037989 0.897084 0.000158 1965 635.008973 0.043827 0.895260 0.000158 1966 635.028496 0.038687 0.893710 0.000158 1967 635.095149 -0.039655 0.892541 0.000157 1968 635.159407 -0.038072 0.891404 0.000157 1969 635.161983 -0.037821 0.889638 0.000157 1970 635.244019 -0.037791 0.888339 0.000157 1971 635.318959 0.038375 0.887363 0.000157 1972 635.319614 0.041893 0.885569 0.000156 1973 635.362166 -0.037957 0.884582 0.000156 1974 635.398539 -0.038434 0.883495 0.000156 1975 635.398637 -0.037724 0.881738 0.000156 1976 635.449324 0.038202 0.880640 0.000155 1977 635.472090 0.038443 0.878749 0.000155 1978 635.505094 -0.037680 0.877207 0.000155 1979 635.599954 -0.037611 0.876158 0.000155 1980 635.626160 0.037810 0.874562 0.000154 1981 635.639647 0.037606 0.874229 0.000154 1982 635.666950 -0.037540 0.872407 0.000154 1983 635.690551 -0.037471 0.871862 0.000154 1984 635.787176 0.037397 0.869836 0.000153 1985 635.841496 0.037381 0.868311 0.000153 1986 635.871495 -0.040599 0.866016 0.000153 1987 635.891309 0.037343 0.865413 0.000153 1988 635.893478 0.037258 0.864272 0.000152 1989 635.895487 -0.038400 0.862779 0.000152 1990 635.957619 -0.037175 0.860924 0.000152 1991 636.094963 -0.037132 0.859762 0.000152 1992 636.117804 0.036913 0.858558 0.000151 1993 636.248116 0.036896 0.858354 0.000151 1994 636.248296 -0.050743 0.854970 0.000151 1995 636.328761 -0.037230 0.853862 0.000151 1996 636.371052 -0.036886 0.852670 0.000150 1997 636.495434 -0.036883 0.850823 0.000150 1998 636.575916 0.037047 0.849823 0.000150 1999 636.633137 -0.036691 0.849994 0.000150 2000 636.633384 0.048232 0.847403 0.000149 2001 636.677812 0.036377 0.848069 0.000150 2002 636.677995 0.043150 0.845761 0.000149 2003 636.735269 0.037268 0.845118 0.000149 2004 636.736181 -0.038029 0.843640 0.000149 2005 636.881619 -0.036565 0.844391 0.000149 2006 636.881818 -0.044113 0.842213 0.000149 2007 636.894308 0.036338 0.842213 0.000149 2008 636.901339 0.040061 0.841331 0.000148 2009 636.937732 0.036405 0.839991 0.000148 2010 637.019935 0.036277 0.840006 0.000148 2011 637.020299 0.051823 0.837185 0.000148 2012 637.200437 0.036085 0.841722 0.000148 2013 637.200680 0.056834 0.837563 0.000148 2014 637.200864 0.040503 0.835481 0.000147 2015 637.214510 -0.036061 0.835382 0.000147 2016 637.214618 0.041026 0.833424 0.000147 2017 637.266573 0.036007 0.832000 0.000147 2018 637.314447 -0.036661 0.830291 0.000146 2019 637.346506 -0.035934 0.828499 0.000146 2020 637.351579 -0.036841 0.828493 0.000146 2021 637.358255 0.040003 0.829246 0.000146 2022 637.364236 0.039284 0.829697 0.000146 2023 637.369791 0.041715 0.826906 0.000146 2024 637.446723 0.035964 0.825166 0.000146 2025 637.505141 0.035917 0.823939 0.000145 2026 637.530702 0.036968 0.821671 0.000145 2027 637.622303 -0.035902 0.819549 0.000145 2028 637.649166 -0.035875 0.817661 0.000144 2029 637.667306 0.035856 0.816257 0.000144 2030 637.716004 -0.035758 0.814361 0.000144 2031 637.760067 -0.035686 0.812716 0.000143 2032 637.812970 -0.035610 0.811465 0.000143 2033 637.882407 0.036007 0.809755 0.000143 2034 637.883101 -0.035671 0.808988 0.000143 2035 637.883229 0.037914 0.807423 0.000142 2036 638.018011 0.035566 0.806928 0.000142 2037 638.106327 -0.035595 0.805463 0.000142 2038 638.146514 -0.035335 0.804370 0.000142 2039 638.192236 -0.035316 0.803483 0.000142 2040 638.196333 -0.037047 0.801607 0.000141 2041 638.286560 -0.035174 0.800219 0.000141 2042 638.340721 -0.035108 0.799545 0.000141 2043 638.401539 -0.035284 0.798993 0.000141 2044 638.434179 0.035051 0.797720 0.000141 2045 638.542841 -0.034642 0.796481 0.000140 2046 638.674142 0.034468 0.794450 0.000140 2047 638.791477 0.034443 0.794624 0.000140 2048 638.791582 -0.036297 0.792851 0.000140 2049 638.926656 0.034435 0.791851 0.000140 2050 639.028303 -0.036257 0.790269 0.000139 2051 639.158180 0.034282 0.789914 0.000139 2052 639.200304 -0.034088 0.788737 0.000139 2053 639.253214 -0.034056 0.787541 0.000139 2054 639.294389 -0.033869 0.786072 0.000139 2055 639.294542 0.033670 0.784359 0.000138 2056 639.358615 -0.033573 0.783477 0.000138 2057 639.411723 -0.034222 0.782317 0.000138 2058 639.476332 0.033514 0.781088 0.000138 2059 639.479746 0.033419 0.780357 0.000138 2060 639.490991 -0.033341 0.779335 0.000137 2061 639.542273 -0.033336 0.778600 0.000137 2062 639.593935 0.034138 0.777549 0.000137 2063 639.598741 -0.033513 0.777199 0.000137 2064 639.606304 -0.033319 0.775769 0.000137 2065 639.724413 0.033215 0.774576 0.000137 2066 639.756440 0.033391 0.773625 0.000136 2067 639.782986 -0.033027 0.772555 0.000136 2068 639.785534 0.036466 0.771084 0.000136 2069 639.803358 -0.034646 0.769733 0.000136 2070 639.889006 0.033127 0.768305 0.000136 2071 639.894497 -0.032989 0.766839 0.000135 2072 640.040062 -0.032860 0.764751 0.000135 2073 640.050188 0.033031 0.764365 0.000135 2074 640.050349 -0.033219 0.762736 0.000135 2075 640.122323 0.032794 0.761199 0.000134 2076 640.122400 -0.032830 0.760042 0.000134 2077 640.162095 0.032764 0.758671 0.000134 2078 640.280868 0.032754 0.758727 0.000134 2079 640.342473 -0.032559 0.756930 0.000133 2080 640.365640 0.032492 0.756326 0.000133 2081 640.365743 -0.033446 0.754889 0.000133 2082 640.366567 0.033785 0.753491 0.000133 2083 640.407285 -0.032473 0.752416 0.000133 2084 640.556457 -0.032298 0.750912 0.000132 2085 640.562044 0.032295 0.749304 0.000132 2086 640.587548 0.032290 0.748327 0.000132 2087 640.646298 0.032290 0.747150 0.000132 2088 640.646550 0.032204 0.745743 0.000132 2089 640.682715 -0.031964 0.744752 0.000131 2090 640.701356 -0.032425 0.745474 0.000131 2091 640.701474 0.037006 0.743763 0.000131 2092 640.715831 -0.031954 0.741833 0.000131 2093 640.768884 0.032144 0.741358 0.000131 2094 640.773012 -0.033247 0.740810 0.000131 2095 640.790200 -0.032126 0.739569 0.000130 2096 640.815803 -0.031931 0.738519 0.000130 2097 640.831349 -0.031988 0.737280 0.000130 2098 640.873694 0.031916 0.735632 0.000130 2099 640.876672 0.031806 0.733768 0.000129 2100 640.921358 -0.031761 0.732950 0.000129 2101 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0.000000 6734 654.102329 0.000011 0.000234 0.000000 6735 654.102329 0.000012 0.000233 0.000000 6736 654.102329 -0.000011 0.000233 0.000000 6737 654.102329 -0.000011 0.000233 0.000000 6738 654.102329 0.000011 0.000232 0.000000 6739 654.102329 0.000011 0.000232 0.000000 6740 654.102329 -0.000011 0.000232 0.000000 6741 654.102329 0.000011 0.000232 0.000000 6742 654.102329 -0.000012 0.000231 0.000000 6743 654.102329 -0.000011 0.000231 0.000000 6744 654.102329 -0.000011 0.000231 0.000000 6745 654.102329 0.000011 0.000231 0.000000 6746 654.102329 0.000011 0.000231 0.000000 6747 654.102329 0.000011 0.000230 0.000000 6748 654.102329 0.000011 0.000230 0.000000 6749 654.102329 -0.000011 0.000230 0.000000 6750 654.102329 0.000011 0.000229 0.000000 6751 654.102329 0.000010 0.000229 0.000000 6752 654.102329 0.000011 0.000229 0.000000 6753 654.102329 0.000010 0.000228 0.000000 6754 654.102329 0.000010 0.000228 0.000000 6755 654.102329 0.000010 0.000227 0.000000 6756 654.102329 -0.000010 0.000227 0.000000 6757 654.102329 -0.000011 0.000227 0.000000 6758 654.102329 -0.000010 0.000227 0.000000 6759 654.102329 0.000012 0.000226 0.000000 6760 654.102329 -0.000010 0.000226 0.000000 6761 654.102329 -0.000010 0.000225 0.000000 6762 654.102329 -0.000010 0.000225 0.000000 6763 654.102329 0.000010 0.000225 0.000000 6764 654.102329 0.000010 0.000224 0.000000 6765 654.102329 0.000010 0.000224 0.000000 6766 654.102329 -0.000010 0.000223 0.000000 6767 654.102329 -0.000010 0.000223 0.000000 6768 654.102329 0.000010 0.000222 0.000000 6769 654.102329 -0.000010 0.000222 0.000000 6770 654.102329 -0.000010 0.000222 0.000000 6771 654.102329 0.000011 0.000223 0.000000 6772 654.102329 -0.000018 0.000222 0.000000 6773 654.102329 0.000010 0.000221 0.000000 6774 654.102329 0.000010 0.000221 0.000000 6775 654.102329 -0.000010 0.000222 0.000000 6776 654.102329 -0.000018 0.000221 0.000000 6777 654.102329 -0.000010 0.000220 0.000000 6778 654.102329 -0.000010 0.000220 0.000000 6779 654.102329 -0.000010 0.000219 0.000000 6780 654.102329 0.000010 0.000219 0.000000 6781 654.102329 0.000010 0.000219 0.000000 6782 654.102329 -0.000010 0.000219 0.000000 6783 654.102329 0.000010 0.000218 0.000000 6784 654.102329 -0.000010 0.000218 0.000000 6785 654.102329 0.000010 0.000217 0.000000 6786 654.102329 0.000010 0.000217 0.000000 6787 654.102329 -0.000010 0.000217 0.000000 6788 654.102329 0.000010 0.000217 0.000000 6789 654.102329 -0.000010 0.000216 0.000000 6790 654.102329 -0.000011 0.000216 0.000000 6791 654.102329 0.000010 0.000216 0.000000 6792 654.102329 -0.000010 0.000216 0.000000 Number of molecular orbitals : 99 Number of pi orbitals : 27 Number of occupied pi orbitals : 3 Number of virtual pi orbitals : 24 Number of sigma orbitals : 72 Number of occupied sigma orbitals : 12 Number of virtual sigma orbitals : 54 All MOs before the localization Average : 12.8873448457; Median : 11.9305172122; Variance : 33.91086092; Standard deviation : 5.82330326533 All MOs after the localization Average : 3.48774797073; Median : 2.28183070035; Variance : 5.37256282737; Standard deviation : 2.31787895011 Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization = -- 1 -- -- 2 -- -- 3 -- -- 4 -- 1 5.11463 4.47174 0.0713009 0.0687814 2 5.13306 4.56694 0.0687814 0.0703361 3 6.79613 5.11463 0.0703361 0.0713009 4 4.47174 5.13306 0.0976515 0.0954572 5 4.56694 5.46068 0.10046 0.0976515 6 6.05506 6.05506 0.0954572 0.10046 7 7.70958 6.22579 1.76691 1.49358 8 9.37634 6.22831 1.76691 1.4938 9 9.36825 6.79613 1.76675 1.49389 10 12.663 7.28549 1.76674 1.60064 11 12.7324 7.29374 1.76678 1.60124 12 10.9968 7.70958 2.11921 1.6013 13 14.4664 7.82599 2.14416 1.60169 14 9.23177 8.33286 2.11937 1.60181 15 9.24727 8.60643 2.11922 1.60386 16 8.33286 8.68593 1.76679 1.76674 17 9.79263 8.79822 2.14398 1.76675 18 9.8187 8.84928 2.14417 1.76678 19 8.60643 8.94362 5.31178 1.76679 20 9.15013 8.99974 5.31178 1.76691 21 9.16231 9.08375 5.32469 1.76691 22 9.2278 9.15013 3.49012 1.81241 23 9.08375 9.16231 2.28137 1.81242 24 8.84928 9.2278 3.48855 1.81274 25 6.22831 9.23177 4.03987 2.11246 26 6.22579 9.24727 3.48853 2.11247 27 5.46068 9.32874 8.86562 2.11248 28 7.29374 9.3329 5.28222 2.11255 29 7.28549 9.36825 2.28183 2.11255 30 8.68593 9.37634 8.86707 2.11262 31 14.7696 9.79263 5.28231 2.11921 32 13.2519 9.8187 1.81242 2.11922 33 13.2774 10.0648 4.0399 2.11937 34 14.2532 10.1369 2.28136 2.14398 35 14.2058 10.1739 5.28293 2.14416 36 13.9782 10.3658 2.28123 2.14417 37 11.9779 10.9968 1.81241 2.14594 38 11.9305 11.1607 3.48706 2.14598 39 8.79822 11.1705 2.28125 2.14624 40 10.0648 11.2978 3.49015 2.14635 41 11.5746 11.4364 8.86565 2.14635 42 11.59 11.4466 2.28184 2.14651 43 11.803 11.5327 1.81274 2.15236 44 11.1607 11.5746 4.04384 2.15242 45 11.1705 11.59 3.48707 2.15295 46 8.99974 11.6726 2.15242 2.28123 47 10.1369 11.6775 2.14598 2.28125 48 10.1739 11.803 2.11262 2.28136 49 8.94362 11.9035 1.4938 2.28137 50 11.4364 11.9305 1.6013 2.28183 51 9.32874 11.9779 1.49389 2.28184 52 9.3329 12.1039 7.29436 2.95884 53 12.3132 12.2058 1.60386 2.95902 54 12.2058 12.2444 1.49358 2.95903 55 11.4466 12.3132 5.14166 2.95909 56 11.2978 12.3179 7.29562 2.95912 57 14.6056 12.3353 1.60169 2.95975 58 14.6393 12.663 2.14594 3.48706 59 13.5858 12.7324 2.14624 3.48707 60 13.6949 13.1873 5.14137 3.48853 61 13.7053 13.2259 2.95912 3.48855 62 16.8176 13.2519 2.95884 3.49012 63 7.82599 13.2761 4.11951 3.49015 64 14.7718 13.2774 2.11247 4.03987 65 12.3353 13.2932 2.15236 4.0399 66 12.3179 13.5858 4.33125 4.04384 67 12.1039 13.5911 4.33431 4.11935 68 11.9035 13.6949 1.60181 4.11937 69 13.2761 13.7053 2.14651 4.11951 70 13.2259 13.7291 4.11937 4.11952 71 13.1873 13.9782 7.29576 4.11953 72 11.5327 14.2058 4.12043 4.12043 73 12.2444 14.2532 1.60064 4.33125 74 13.7291 14.4169 4.11952 4.33338 75 13.5911 14.4664 2.11255 4.33431 76 11.6726 14.6056 4.33338 5.14137 77 11.6775 14.6393 7.2957 5.14161 78 14.4169 14.7696 8.50418 5.14166 79 10.3658 14.7718 8.50196 5.28222 80 16.3447 15.0651 4.11953 5.28231 81 13.2932 15.0981 2.11246 5.28293 82 15.0981 16.3447 5.14161 5.31178 83 15.0651 16.8176 2.11255 5.31178 84 19.3335 17.9074 8.50102 5.32469 85 18.5503 17.9853 2.95902 7.29436 86 18.5436 18.199 2.14635 7.29526 87 18.7902 18.5436 2.14635 7.29562 88 20.522 18.5503 7.29526 7.2957 89 19.8167 18.7902 2.95903 7.29576 90 19.784 19.3335 1.60124 7.29615 91 22.1095 19.784 2.15295 8.17918 92 22.0781 19.8167 2.95909 8.17935 93 18.199 20.522 2.95975 8.17976 94 17.9853 22.0781 4.11935 8.50102 95 17.9074 22.1095 7.29615 8.50196 96 28.7524 28.7524 2.11248 8.50418 97 33.5346 33.1567 8.17976 8.86562 98 33.1567 33.5346 8.17935 8.86565 99 39.2014 39.2014 8.17918 8.86707 Occupied orbitals : Number of molecular orbitals : 15 Occupied orbitals before localization Average : 10.0436611091; Median : 9.36825366851; Variance : 3.49167857488; Standard deviation : 1.86860337549 Occupied orbitals after localization Average : 2.62261560452; Median : 2.1192182072; Variance : 1.9718440664; Standard deviation : 1.40422365256 Core orbitals : Number of molecular orbitals : 6 Core orbitalses before localization : Average : 10.4744055596; Median : 10.1865797503; Variance : 4.04703071323; Standard deviation : 2.01172331925 Core orbitals after localization : Average : 1.82554909268; Median : 1.76684354357; Variance : 0.0206970872404; Standard deviation : 0.143864822804 Valence orbitals : Number of molecular orbitals : 9 Valence orbitals before localization : Average : 9.75649814217; Median : 9.23177367039; Variance : 3.34911733326; Standard deviation : 1.83005937971 Valence rbitals after localization : Average : 3.15399327909; Median : 2.14416489994; Variance : 2.64364765629; Standard deviation : 1.62592978209 Virtual orbitals : Number of molecular orbitals : 84 Virtual orbitals before localization : Average : 13.395145513; Median : 12.278757415; Variance : 37.7279812617; Standard deviation : 6.14231074285 Virtual orbitals after localization : Average : 3.64223589327; Median : 2.9590570681; Variance : 5.85149087298; Standard deviation : 2.41898550491 + qp set_file triazine.localized + case $1 in + [[ -d triazine.localized ]] + ezfio set_file triazine.localized + case $1 in + shift + _ezfio_set_file triazine.localized + _require_first_argument triazine.localized + [[ -z triazine.localized ]] + return 0 + [[ ! -d triazine.localized ]] + export EZFIO_FILE=triazine.localized + EZFIO_FILE=triazine.localized + _ezfio_info 'Set file triazine.localized' + : + return 0 + qp set determinants n_states 1 + case $1 in + ezfio set determinants n_states 1 + case $1 in + shift + _ezfio_set determinants n_states 1 + _require_ezfio_file + [[ -z triazine.localized ]] + [[ ! -d triazine.localized ]] + _require_first_argument determinants n_states 1 + [[ -z determinants ]] + return 0 + _require_second_argument determinants n_states 1 + [[ -z n_states ]] + [[ -z 1 ]] + echo 1 + _ezfio_py set determinants n_states + python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_states + return 0 + qp set determinants read_wf False + case $1 in + ezfio set determinants read_wf False + case $1 in + shift + _ezfio_set determinants read_wf False + _require_ezfio_file + [[ -z triazine.localized ]] + [[ ! -d triazine.localized ]] + _require_first_argument determinants read_wf False + [[ -z determinants ]] + return 0 + _require_second_argument determinants read_wf False + [[ -z read_wf ]] + [[ -z False ]] + _ezfio_py set determinants read_wf + echo False + python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants read_wf + return 0 + qp set determinants s2_eig False + case $1 in + ezfio set determinants s2_eig False + case $1 in + shift + _ezfio_set determinants s2_eig False + _require_ezfio_file + [[ -z triazine.localized ]] + [[ ! -d triazine.localized ]] + _require_first_argument determinants s2_eig False + [[ -z determinants ]] + return 0 + _require_second_argument determinants s2_eig False + [[ -z s2_eig ]] + [[ -z False ]] + echo False + _ezfio_py set determinants s2_eig + python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants s2_eig + return 0 + qp set determinants n_det_max 1e8 + case $1 in + ezfio set determinants n_det_max 1e8 + case $1 in + shift + _ezfio_set determinants n_det_max 1e8 + _require_ezfio_file + [[ -z triazine.localized ]] + [[ ! -d triazine.localized ]] + _require_first_argument determinants n_det_max 1e8 + [[ -z determinants ]] + return 0 + _require_second_argument determinants n_det_max 1e8 + [[ -z n_det_max ]] + [[ -z 1e8 ]] + echo 1e8 + _ezfio_py set determinants n_det_max + python2 /tmpdir/veril/qp2/external/ezfio/Python/ezfio.py set determinants n_det_max + return 0 + qp run fci + case $1 in + which qp_run + [[ 0 -eq 0 ]] + COMMAND='qp_$@' + eval 'qp_$@' triazine.localized ++ qp_run fci triazine.localized 0.02 % in 1 seconds 50.00 % in 9 seconds 16.67 % in 7 seconds 9.09 % in 7 seconds 4.76 % in 6 seconds 2.44 % in 6 seconds 1.23 % in 7 seconds 0.62 % in 7 seconds 0.31 % in 6 seconds 0.16 % in 7 seconds 0.08 % in 7 seconds 0.04 % in 7 seconds 0.02 % in 10 seconds 0.01 % in 7 seconds 9.64 % in 17 seconds 0.00 % in 7 seconds 4.44 % in 17 seconds 9.29 % in 27 seconds 14.03 % in 37 seconds 0.00 % in 6 seconds 2.21 % in 16 seconds 4.72 % in 26 seconds 7.30 % in 36 seconds 9.85 % in 46 seconds