Ec/tetrazine/cc-pvdz/slurm-510914.out

+ INPUT=tetrazine
+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 17588 -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/tetrazine/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 17588 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 17588 -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 17588 -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 17588 -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 17588 -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 17588 -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 17588 -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 17588 -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/tetrazine/cc-pvdz
++ [[ -z /tmpdir/veril/qp2 ]]
+ set -e
+ ./localize.sh tetrazine.ang /tmpdir/veril/qp2/data/basis/cc-pvdz tetrazine

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,]
Sigma occ: [7,8,9,10,11,12,13,14,15,16,17,18,]
Pi occ: [19,20,21,]
Sigma vir: [25,26,27,28,29,30,31,32,33,34,35,36,37,38,41,44,46,47,49,50,53,57,58,60,61,62,63,64,65,67,68,71,72,74,75,76,77,79,83,84,85,86,87,88,89,90,91,92,93,94,]
Pi vir: [22,23,24,39,40,42,43,45,48,51,52,54,55,56,59,66,69,70,73,78,80,81,82,]

0 10.182771 0.784610 2.259796 0.003766
1 21.530212 0.784609 1.109654 0.001849
2 31.712927 0.784609 1.568652 0.002614
3 34.833638 0.785254 1.107891 0.001846
4 37.958057 0.783389 0.004111 0.000007
5 37.958353 -0.002843 0.000859 0.000001
6 37.958354 -0.000347 0.000705 0.000001
7 37.958356 0.000333 0.000525 0.000001
8 37.958357 -0.000209 0.000434 0.000001
9 37.958358 -0.000179 0.000352 0.000001
10 37.958359 -0.000144 0.000287 0.000000
11 37.958360 0.000144 0.000202 0.000000
12 37.958360 0.000142 0.000017 0.000000
13 37.958360 -0.000012 0.000002 0.000000
14 37.958360 -0.000001 0.000002 0.000000
0 1.963204 -0.785276 6.998497 0.005832
1 4.982654 0.785226 6.717552 0.005598
2 6.367250 -0.785175 6.207953 0.005173
3 8.992575 0.784999 5.632764 0.004694
4 16.955289 0.784971 5.279214 0.004399
5 18.389250 -0.784956 4.858383 0.004049
6 23.680345 0.784162 4.279178 0.003566
7 25.576849 0.782521 3.803564 0.003170
8 29.562791 -0.702382 3.688056 0.003073
9 31.148043 0.711514 3.650631 0.003042
10 32.074664 -0.772162 3.511446 0.002926
11 36.072362 0.696969 3.494850 0.002912
12 37.958630 -0.762840 3.503489 0.002920
13 39.179094 0.756124 3.439925 0.002867
14 39.406002 0.766012 3.382744 0.002819
15 40.464610 0.710147 3.085540 0.002571
16 41.888855 0.682498 3.183668 0.002653
17 42.209290 -0.779783 3.077674 0.002565
18 44.199214 0.715054 2.936534 0.002447
19 46.238726 -0.680670 2.881042 0.002401
20 46.418151 -0.603657 2.732395 0.002277
21 47.640223 0.585998 2.611987 0.002177
22 48.088154 -0.596602 2.495738 0.002080
23 48.626247 0.615207 2.360207 0.001967
24 49.760700 0.488567 2.296699 0.001914
25 52.786478 0.463558 2.199562 0.001833
26 52.863301 0.447314 2.198391 0.001832
27 53.924921 -0.547812 2.100902 0.001751
28 54.176607 -0.400276 2.032128 0.001693
29 54.781450 -0.387961 1.974565 0.001645
30 57.839247 -0.341498 1.892101 0.001577
31 58.580456 -0.325769 1.880681 0.001567
32 59.406442 -0.431100 1.844966 0.001537
33 60.256471 -0.379110 1.779511 0.001483
34 63.227662 0.344373 1.677707 0.001398
35 67.044778 -0.306225 1.620751 0.001351
36 68.945547 0.303701 1.551252 0.001293
37 69.673018 0.290981 1.516901 0.001264
38 71.168364 -0.288513 1.434670 0.001196
39 71.808021 0.277878 1.377145 0.001148
40 73.131243 -0.245376 1.389764 0.001158
41 74.818391 -0.245038 1.338779 0.001116
42 75.332804 0.244036 1.280674 0.001067
43 75.563159 -0.251306 1.221558 0.001018
44 78.930269 -0.244265 1.127960 0.000940
45 79.084152 -0.238038 1.097581 0.000915
46 79.341147 -0.232959 1.062613 0.000886
47 79.623497 -0.230709 1.023066 0.000853
48 81.615248 -0.205310 1.016116 0.000847
49 81.828801 -0.184599 0.971943 0.000810
50 81.920239 -0.180160 0.933026 0.000778
51 83.333203 0.178444 0.924216 0.000770
52 83.502909 0.207069 0.879046 0.000733
53 85.310911 0.177903 0.830002 0.000692
54 86.971385 0.176726 0.791662 0.000660
55 88.160787 0.155696 0.778628 0.000649
56 88.331688 -0.171451 0.739027 0.000616
57 89.047645 -0.155690 0.713758 0.000595
58 90.269445 -0.153947 0.679442 0.000566
59 91.460105 -0.143495 0.647000 0.000539
60 92.005328 0.133047 0.623232 0.000519
61 92.846015 -0.127557 0.594444 0.000495
62 93.205267 0.117767 0.572496 0.000477
63 93.331640 0.114604 0.547461 0.000456
64 93.797101 0.114409 0.525374 0.000438
65 94.240623 -0.111750 0.493319 0.000411
66 94.509660 0.099080 0.472071 0.000393
67 94.554083 0.088899 0.455891 0.000380
68 94.750973 0.086192 0.437635 0.000365
69 95.195165 -0.085967 0.419048 0.000349
70 95.659803 -0.080214 0.400769 0.000334
71 95.840087 0.079893 0.383658 0.000320
72 95.982873 0.076111 0.370429 0.000309
73 96.010072 -0.073167 0.353212 0.000294
74 96.115644 -0.070125 0.340258 0.000284
75 96.274346 0.070532 0.322805 0.000269
76 96.392650 0.068895 0.307982 0.000257
77 96.420815 0.061714 0.295195 0.000246
78 96.638099 -0.059839 0.281987 0.000235
79 96.711150 0.059179 0.269315 0.000224
80 96.961539 0.058264 0.256234 0.000214
81 96.977279 -0.055845 0.246019 0.000205
82 97.052133 0.054672 0.235650 0.000196
83 97.085189 -0.054544 0.223361 0.000186
84 97.232711 -0.052019 0.210457 0.000175
85 97.373185 -0.050813 0.197903 0.000165
86 97.400745 0.049319 0.184486 0.000154
87 97.412597 0.040589 0.175438 0.000146
88 97.424074 -0.039560 0.168440 0.000140
89 97.501309 0.037611 0.160939 0.000134
90 97.597530 0.033324 0.153225 0.000128
91 97.677327 -0.032800 0.146017 0.000122
92 97.717147 -0.032596 0.139193 0.000116
93 97.747084 0.030218 0.132244 0.000110
94 97.770877 0.029430 0.124619 0.000104
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1994 178.837235 0.000844 0.007307 0.000003
1995 178.837240 0.000811 0.007319 0.000003
1996 178.837240 -0.000955 0.007165 0.000003
1997 178.837242 0.000840 0.007159 0.000003
1998 178.837266 0.000826 0.007251 0.000003
1999 178.837266 0.000813 0.007190 0.000003
2000 178.837267 -0.000796 0.007106 0.000003
2001 178.837273 -0.000779 0.007248 0.000003
2002 178.837284 0.001024 0.007459 0.000003
2003 178.837286 0.001218 0.007280 0.000003
2004 178.837295 0.000929 0.007464 0.000003
2005 178.837297 -0.000967 0.007642 0.000003
2006 178.837297 -0.001286 0.007474 0.000003
2007 178.837321 -0.000862 0.007591 0.000003
2008 178.837330 -0.001016 0.007589 0.000003
2009 178.837341 0.001111 0.007646 0.000003
2010 178.837342 0.001411 0.007448 0.000003
2011 178.837342 -0.000892 0.007340 0.000003
2012 178.837349 -0.000764 0.007448 0.000003
2013 178.837355 -0.000795 0.007608 0.000003
2014 178.837357 0.000907 0.007755 0.000003
2015 178.837358 0.001284 0.007673 0.000003
2016 178.837358 -0.001031 0.007515 0.000003
2017 178.837366 0.000888 0.007668 0.000003
2018 178.837368 0.000923 0.007827 0.000003
2019 178.837369 0.001509 0.007541 0.000003
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2100 178.837870 -0.000844 0.007680 0.000003
2101 178.837870 0.000946 0.007577 0.000003
2102 178.837880 0.000845 0.007490 0.000003
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2110 178.837963 -0.000899 0.008031 0.000003
2111 178.837972 -0.000929 0.008152 0.000004
2112 178.837975 -0.001089 0.008057 0.000004
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1727 539.179556 -0.030073 0.642724 0.000129
1728 539.182050 0.030013 0.641420 0.000128
1729 539.184973 -0.029942 0.640038 0.000128
1730 539.239841 0.029914 0.638978 0.000128
1731 539.254969 0.029894 0.637925 0.000128
1732 539.259809 -0.029734 0.636826 0.000127
1733 539.262352 -0.029711 0.638209 0.000128
1734 539.262612 -0.039601 0.635941 0.000127
1735 539.342012 0.030173 0.634821 0.000127
1736 539.360886 -0.029674 0.633970 0.000127
1737 539.378514 0.029669 0.632312 0.000126
1738 539.417306 0.029667 0.630840 0.000126
1739 539.493697 0.029559 0.629541 0.000126
1740 539.638875 0.029551 0.628149 0.000126
1741 539.650662 -0.029499 0.627037 0.000125
1742 539.668059 -0.029405 0.625141 0.000125
1743 539.714750 0.029388 0.623904 0.000125
1744 539.731398 -0.029294 0.622644 0.000125
1745 539.753604 0.029275 0.621384 0.000124
1746 539.771903 -0.030550 0.619686 0.000124
1747 539.806359 -0.029825 0.618385 0.000124
1748 539.868490 -0.029256 0.617477 0.000123
1749 539.881165 -0.029422 0.615748 0.000123
1750 539.930982 0.029186 0.615072 0.000123
1751 539.931120 0.030736 0.613629 0.000123
1752 540.038692 0.029116 0.611922 0.000122
1753 540.065512 0.029113 0.610638 0.000122
1754 540.137416 -0.029083 0.609149 0.000122
1755 540.205130 0.029033 0.607491 0.000121
1756 540.223945 0.029009 0.606041 0.000121
1757 540.233273 -0.028844 0.604620 0.000121
1758 540.322701 -0.028810 0.604727 0.000121
1759 540.324177 -0.029596 0.603866 0.000121
1760 540.326143 -0.032502 0.602153 0.000120
1761 540.326258 0.029518 0.600726 0.000120
1762 540.388993 -0.028706 0.599938 0.000120
1763 540.446439 0.028703 0.598715 0.000120
1764 540.472834 0.028530 0.597708 0.000120
1765 540.484341 0.029117 0.596006 0.000119
1766 540.507427 -0.028906 0.593952 0.000119
1767 540.529239 0.028545 0.592840 0.000119
1768 540.530101 0.028468 0.592380 0.000118
1769 540.530817 0.029303 0.590917 0.000118
1770 540.583496 -0.028352 0.589466 0.000118
1771 540.621182 0.028290 0.587914 0.000118
1772 540.679434 -0.028241 0.586443 0.000117
1773 540.694315 0.028151 0.584734 0.000117
1774 540.734956 0.028121 0.583700 0.000117
1775 540.756824 0.028005 0.582377 0.000116
1776 540.840223 -0.027873 0.581117 0.000116
1777 540.855367 -0.027640 0.580081 0.000116
1778 540.881284 -0.027604 0.579794 0.000116
1779 540.916889 -0.027582 0.578679 0.000116
1780 540.941237 0.027527 0.578141 0.000116
1781 540.981783 0.027498 0.576691 0.000115
1782 540.991289 0.027317 0.575353 0.000115
1783 541.037354 0.027088 0.574584 0.000115
1784 541.041007 0.027062 0.573607 0.000115
1785 541.057949 0.027035 0.572723 0.000115
1786 541.066186 -0.027314 0.571073 0.000114
1787 541.079996 -0.027015 0.570062 0.000114
1788 541.095488 0.027704 0.568690 0.000114
1789 541.143115 0.026972 0.567525 0.000114
1790 541.146552 -0.026875 0.566279 0.000113
1791 541.194150 -0.026766 0.564673 0.000113
1792 541.196165 -0.026755 0.563291 0.000113
1793 541.256083 0.026724 0.562185 0.000112
1794 541.256373 -0.027687 0.560610 0.000112
1795 541.300008 -0.027003 0.559389 0.000112
1796 541.352656 0.026600 0.558409 0.000112
1797 541.358023 -0.026534 0.557570 0.000112
1798 541.370332 -0.026942 0.556700 0.000111
1799 541.372395 -0.027411 0.555322 0.000111
1800 541.376961 0.026508 0.555004 0.000111
1801 541.377140 -0.027594 0.553552 0.000111
1802 541.451945 0.026307 0.551811 0.000110
1803 541.507823 0.026567 0.550571 0.000110
1804 541.514686 0.026307 0.549140 0.000110
1805 541.519388 0.026257 0.547725 0.000110
1806 541.570719 -0.026212 0.547359 0.000109
1807 541.570834 0.030122 0.545686 0.000109
1808 541.586846 0.026172 0.544839 0.000109
1809 541.604167 -0.026108 0.543625 0.000109
1810 541.606392 0.026651 0.542320 0.000108
1811 541.609032 0.026072 0.542201 0.000108
1812 541.645579 -0.026063 0.540983 0.000108
1813 541.677616 -0.026045 0.539846 0.000108
1814 541.699806 0.026029 0.538459 0.000108
1815 541.707813 -0.025919 0.536910 0.000107
1816 541.733360 -0.025891 0.535571 0.000107
1817 541.773143 -0.025761 0.534273 0.000107
1818 541.773223 -0.025748 0.532823 0.000107
1819 541.830659 -0.025685 0.531612 0.000106
1820 541.870945 -0.025681 0.530103 0.000106
1821 541.874426 -0.025513 0.529048 0.000106
1822 541.884021 0.025487 0.527502 0.000106
1823 541.969264 -0.025437 0.526384 0.000105
1824 541.988892 0.025235 0.525840 0.000105
1825 541.991428 0.025545 0.524343 0.000105
1826 541.994113 -0.025199 0.523657 0.000105
1827 542.023041 -0.025174 0.522242 0.000104
1828 542.060369 -0.025160 0.521159 0.000104
1829 542.089263 -0.025093 0.520035 0.000104
1830 542.113746 0.025719 0.518418 0.000104
1831 542.116751 -0.025060 0.517511 0.000104
1832 542.153249 -0.025031 0.516649 0.000103
1833 542.187912 0.024985 0.515382 0.000103
1834 542.191305 -0.024974 0.514736 0.000103
1835 542.226916 0.024894 0.513445 0.000103
1836 542.229264 0.024795 0.513244 0.000103
1837 542.229345 0.027478 0.511705 0.000102
1838 542.263480 0.024694 0.510933 0.000102
1839 542.285600 -0.024691 0.510112 0.000102
1840 542.290147 -0.025203 0.509763 0.000102
1841 542.294172 0.025054 0.508422 0.000102
1842 542.306171 -0.024668 0.507221 0.000101
1843 542.322748 -0.024658 0.505804 0.000101
1844 542.339663 0.024606 0.504811 0.000101
1845 542.359765 0.024585 0.503944 0.000101
1846 542.361688 -0.024534 0.503929 0.000101
1847 542.375559 -0.024523 0.502867 0.000101
1848 542.450024 -0.024471 0.502211 0.000100
1849 542.450111 0.024453 0.500759 0.000100
1850 542.455904 -0.024418 0.499423 0.000100
1851 542.523782 -0.024436 0.498059 0.000100
1852 542.534461 -0.024227 0.496914 0.000099
1853 542.540443 0.024212 0.496098 0.000099
1854 542.551804 -0.024185 0.495130 0.000099
1855 542.557208 -0.024158 0.496224 0.000099
1856 542.557387 0.035162 0.493691 0.000099
1857 542.592330 0.024084 0.492301 0.000098
1858 542.605795 -0.024050 0.491577 0.000098
1859 542.626993 0.023907 0.490803 0.000098
1860 542.634544 -0.023720 0.489676 0.000098
1861 542.650324 -0.023630 0.488395 0.000098
1862 542.689368 -0.023617 0.487558 0.000098
1863 542.689436 -0.023615 0.486498 0.000097
1864 542.722098 -0.023610 0.485346 0.000097
1865 542.772107 -0.023557 0.484046 0.000097
1866 542.837751 -0.023644 0.482744 0.000097
1867 542.873633 0.023556 0.482021 0.000096
1868 542.876373 0.023765 0.481611 0.000096
1869 542.909328 0.023501 0.480514 0.000096
1870 542.958469 0.023469 0.480008 0.000096
1871 542.959555 0.023496 0.478095 0.000096
1872 542.993783 0.023373 0.477103 0.000095
1873 543.001615 -0.023224 0.476151 0.000095
1874 543.033718 -0.023127 0.475100 0.000095
1875 543.061968 -0.022965 0.473836 0.000095
1876 543.142137 0.022896 0.472772 0.000095
1877 543.163797 -0.022806 0.472070 0.000094
1878 543.193515 -0.022727 0.471332 0.000094
1879 543.212578 0.022551 0.470438 0.000094
1880 543.262626 0.022546 0.468959 0.000094
1881 543.285998 -0.022509 0.467534 0.000094
1882 543.291518 -0.022546 0.466550 0.000093
1883 543.309996 -0.022471 0.464910 0.000093
1884 543.351747 0.022458 0.463942 0.000093
1885 543.372874 -0.022654 0.463075 0.000093
1886 543.373481 0.022360 0.461386 0.000092
1887 543.415769 -0.022299 0.460324 0.000092
1888 543.443898 0.022665 0.459367 0.000092
1889 543.462253 0.022332 0.457757 0.000092
1890 543.562837 -0.022294 0.456582 0.000091
1891 543.590821 0.022183 0.455514 0.000091
1892 543.645504 -0.022183 0.454464 0.000091
1893 543.647412 0.022139 0.454094 0.000091
1894 543.647499 0.023035 0.452940 0.000091
1895 543.690649 -0.022134 0.451658 0.000090
1896 543.699719 -0.022125 0.450578 0.000090
1897 543.715478 0.022120 0.449879 0.000090
1898 543.722038 0.022114 0.449491 0.000090
1899 543.757385 -0.021937 0.448515 0.000090
1900 543.785914 -0.021926 0.447345 0.000089
1901 543.789629 -0.021917 0.446283 0.000089
1902 543.790983 -0.021965 0.445382 0.000089
1903 543.809232 0.021880 0.444372 0.000089
1904 543.817228 -0.021753 0.443184 0.000089
1905 543.868488 -0.021646 0.442111 0.000088
1906 543.876383 -0.021641 0.441155 0.000088
1907 543.877760 -0.022008 0.440619 0.000088
1908 543.878090 0.022991 0.439373 0.000088
1909 543.897225 0.021625 0.437960 0.000088
1910 543.906359 0.021595 0.436267 0.000087
1911 543.927616 0.021543 0.435037 0.000087
1912 543.932893 0.021541 0.434322 0.000087
1913 543.964487 0.021542 0.433593 0.000087
1914 544.019678 0.021538 0.432321 0.000086
1915 544.038344 0.021523 0.430991 0.000086
1916 544.079918 -0.021474 0.430014 0.000086
1917 544.080390 -0.021427 0.428885 0.000086
1918 544.089365 -0.021391 0.428469 0.000086
1919 544.095918 0.021441 0.427441 0.000085
1920 544.124414 0.021427 0.426275 0.000085
1921 544.145557 0.021358 0.425534 0.000085
1922 544.145643 -0.023402 0.424247 0.000085
1923 544.179777 0.021348 0.423266 0.000085
1924 544.218427 0.021325 0.422060 0.000084
1925 544.253961 -0.021281 0.421233 0.000084
1926 544.292091 -0.021177 0.420564 0.000084
1927 544.292151 0.021465 0.419484 0.000084
1928 544.305643 -0.021158 0.418554 0.000084
1929 544.336406 0.021144 0.417317 0.000083
1930 544.359363 -0.021107 0.416198 0.000083
1931 544.366720 -0.021029 0.415395 0.000083
1932 544.393110 -0.020933 0.414424 0.000083
1933 544.495878 0.020927 0.413072 0.000083
1934 544.498107 -0.020908 0.412135 0.000082
1935 544.517382 -0.020839 0.411121 0.000082
1936 544.527426 0.020726 0.410093 0.000082
1937 544.528148 0.020836 0.409596 0.000082
1938 544.538789 0.020698 0.408985 0.000082
1939 544.574323 -0.020644 0.408052 0.000082
1940 544.589565 0.020549 0.407244 0.000081
1941 544.592969 0.020471 0.406136 0.000081
1942 544.616877 0.020464 0.404952 0.000081
1943 544.619128 0.020561 0.403740 0.000081
1944 544.629834 -0.020411 0.402454 0.000080
1945 544.636845 -0.020522 0.401754 0.000080
1946 544.640587 -0.020365 0.401102 0.000080
1947 544.764721 0.020359 0.399997 0.000080
1948 544.799509 0.020358 0.399062 0.000080
1949 544.814670 0.020290 0.398394 0.000080
1950 544.823771 -0.020276 0.397692 0.000080
1951 544.834992 0.020197 0.396978 0.000079
1952 544.906372 -0.020041 0.396708 0.000079
1953 544.906487 -0.026482 0.394790 0.000079
1954 544.934791 0.020039 0.394098 0.000079
1955 544.937581 -0.020011 0.393212 0.000079
1956 544.947914 0.019913 0.392337 0.000078
1957 544.953231 -0.019825 0.392230 0.000078
1958 544.953338 -0.020440 0.391231 0.000078
1959 544.964296 -0.019944 0.390548 0.000078
1960 544.970094 0.019873 0.389469 0.000078
1961 544.971691 -0.019793 0.388845 0.000078
1962 544.990362 0.019786 0.387938 0.000078
1963 544.991615 -0.020378 0.386664 0.000077
1964 544.996119 0.020022 0.386140 0.000077
1965 545.009661 0.019732 0.385787 0.000077
1966 545.018738 -0.020181 0.384667 0.000077
1967 545.035002 0.019629 0.383851 0.000077
1968 545.035142 0.019457 0.382882 0.000077
1969 545.079675 -0.019456 0.381811 0.000076
1970 545.111387 0.019447 0.380695 0.000076
1971 545.116755 -0.019417 0.379625 0.000076
1972 545.134725 -0.019231 0.378746 0.000076
1973 545.136281 -0.019302 0.377899 0.000076
1974 545.180701 0.019172 0.377008 0.000075
1975 545.182750 0.019103 0.376280 0.000075
1976 545.185902 0.019053 0.375743 0.000075
1977 545.187154 0.020727 0.374577 0.000075
1978 545.187539 -0.019040 0.373641 0.000075
1979 545.211388 0.019012 0.372722 0.000075
1980 545.221394 -0.019022 0.372032 0.000074
1981 545.230986 0.019111 0.370856 0.000074
1982 545.242275 0.019129 0.369863 0.000074
1983 545.250615 0.018972 0.368853 0.000074
1984 545.272420 -0.018968 0.367823 0.000074
1985 545.284657 0.018937 0.366995 0.000073
1986 545.287897 -0.018815 0.366178 0.000073
1987 545.299514 0.018733 0.365312 0.000073
1988 545.309461 0.018736 0.364267 0.000073
1989 545.351833 0.018706 0.363589 0.000073
1990 545.377742 -0.018563 0.362627 0.000073
1991 545.395717 -0.018549 0.361259 0.000072
1992 545.420333 0.018499 0.360331 0.000072
1993 545.431764 0.018434 0.359491 0.000072
1994 545.440499 -0.018486 0.358606 0.000072
1995 545.448523 -0.018433 0.357867 0.000072
1996 545.465350 0.018390 0.357081 0.000071
1997 545.480487 -0.018376 0.356085 0.000071
1998 545.481158 -0.018426 0.355728 0.000071
1999 545.487147 0.018609 0.355494 0.000071
2000 545.490453 0.018253 0.354656 0.000071
2001 545.494782 -0.018243 0.353168 0.000071
2002 545.501365 -0.018263 0.352661 0.000071
2003 545.502013 0.018164 0.351899 0.000070
2004 545.503941 0.018338 0.351053 0.000070
2005 545.509104 -0.018071 0.350401 0.000070
2006 545.512735 0.018046 0.349962 0.000070
2007 545.512965 -0.019183 0.348917 0.000070
2008 545.548474 0.018028 0.348095 0.000070
2009 545.555946 0.017947 0.347291 0.000069
2010 545.559385 0.017819 0.346075 0.000069
2011 545.580359 -0.017788 0.345222 0.000069
2012 545.588683 0.017765 0.344508 0.000069
2013 545.589897 0.017630 0.344169 0.000069
2014 545.601609 0.017553 0.343390 0.000069
2015 545.628183 -0.017543 0.342247 0.000068
2016 545.646345 -0.017458 0.341168 0.000068
2017 545.663787 -0.017439 0.340360 0.000068
2018 545.686824 0.017352 0.339207 0.000068
2019 545.691859 -0.017275 0.338253 0.000068
2020 545.700172 0.017239 0.337300 0.000067
2021 545.703540 -0.017231 0.336230 0.000067
2022 545.729337 -0.017347 0.335395 0.000067
2023 545.739035 -0.017215 0.334503 0.000067
2024 545.755004 -0.017177 0.333513 0.000067
2025 545.790996 0.017149 0.332848 0.000067
2026 545.804790 -0.017142 0.331954 0.000066
2027 545.830664 0.017134 0.330914 0.000066
2028 545.831477 0.017070 0.330283 0.000066
2029 545.847706 0.017042 0.329063 0.000066
2030 545.860484 0.017040 0.328158 0.000066
2031 545.885645 -0.017034 0.327396 0.000065
2032 545.907935 -0.017013 0.326442 0.000065
2033 545.915484 -0.016978 0.325836 0.000065
2034 545.935855 -0.016956 0.324981 0.000065
2035 545.946769 -0.016931 0.324035 0.000065
2036 545.958122 0.016870 0.323074 0.000065
2037 545.967896 0.016824 0.322431 0.000064
2038 545.987257 0.016822 0.321629 0.000064
2039 545.987795 -0.016764 0.320779 0.000064
2040 546.030786 0.016727 0.320356 0.000064
2041 546.035729 0.016649 0.319389 0.000064
2042 546.036847 0.016555 0.318266 0.000064
2043 546.060593 0.016524 0.317609 0.000064
2044 546.063563 0.016558 0.316951 0.000063
2045 546.068281 0.016437 0.315874 0.000063
2046 546.079065 -0.016402 0.314952 0.000063
2047 546.080403 -0.016372 0.314289 0.000063
2048 546.092726 -0.016356 0.313231 0.000063
2049 546.095470 0.016305 0.312839 0.000063
2050 546.126004 0.016247 0.312033 0.000062
2051 546.128541 0.016194 0.311811 0.000062
2052 546.131076 0.016101 0.311325 0.000062
2053 546.143482 0.016095 0.310430 0.000062
2054 546.153295 0.016065 0.309639 0.000062
2055 546.156680 -0.016046 0.309304 0.000062
2056 546.164450 0.016046 0.308668 0.000062
2057 546.167161 0.016040 0.308040 0.000062
2058 546.175673 0.016079 0.307240 0.000061
2059 546.178189 0.016004 0.306651 0.000061
2060 546.180799 0.016413 0.306007 0.000061
2061 546.181449 -0.015959 0.304781 0.000061
2062 546.182543 -0.015932 0.303360 0.000061
2063 546.183344 -0.015877 0.302519 0.000061
2064 546.185677 -0.015821 0.301977 0.000060
2065 546.205026 -0.015817 0.301014 0.000060
2066 546.219258 -0.015787 0.300215 0.000060
2067 546.219436 0.016695 0.299430 0.000060
2068 546.240858 0.015747 0.298812 0.000060
2069 546.241827 -0.015797 0.298173 0.000060
2070 546.244012 -0.015552 0.298455 0.000060
2071 546.244320 -0.020113 0.297104 0.000059
2072 546.244449 0.018382 0.296017 0.000059
2073 546.254695 -0.015530 0.295278 0.000059
2074 546.303871 0.015521 0.294576 0.000059
2075 546.307315 -0.015520 0.293661 0.000059
2076 546.315484 -0.015476 0.292785 0.000059
2077 546.315519 -0.015445 0.291899 0.000058
2078 546.322242 0.015510 0.291519 0.000058
2079 546.325475 -0.015395 0.290753 0.000058
2080 546.350957 -0.015365 0.290248 0.000058
2081 546.357055 -0.015328 0.289350 0.000058
2082 546.385380 0.015315 0.288342 0.000058
2083 546.398965 0.015303 0.287434 0.000057
2084 546.407034 -0.015257 0.286600 0.000057
2085 546.409665 0.015192 0.285679 0.000057
2086 546.409700 -0.015176 0.284929 0.000057
2087 546.419742 -0.015055 0.284074 0.000057
2088 546.438467 -0.014956 0.283363 0.000057
2089 546.450175 0.014900 0.282620 0.000057
2090 546.452756 -0.014889 0.281848 0.000056
2091 546.454786 0.014847 0.281462 0.000056
2092 546.455527 -0.015417 0.280365 0.000056
2093 546.462709 0.014869 0.280024 0.000056
2094 546.462751 0.016675 0.279113 0.000056
2095 546.465822 -0.014860 0.278565 0.000056
2096 546.475966 0.014765 0.277733 0.000056
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4842 548.088241 -0.000013 0.000250 0.000000
4843 548.088241 0.000013 0.000250 0.000000
4844 548.088241 -0.000018 0.000249 0.000000
4845 548.088241 0.000013 0.000248 0.000000
4846 548.088241 0.000013 0.000248 0.000000
4847 548.088241 0.000013 0.000247 0.000000
4848 548.088241 -0.000013 0.000246 0.000000
4849 548.088241 -0.000013 0.000246 0.000000
4850 548.088241 0.000013 0.000245 0.000000
4851 548.088241 -0.000013 0.000244 0.000000
4852 548.088241 0.000013 0.000244 0.000000
4853 548.088241 0.000013 0.000243 0.000000
4854 548.088241 0.000013 0.000242 0.000000
4855 548.088241 0.000013 0.000242 0.000000
4856 548.088241 0.000013 0.000241 0.000000
4857 548.088241 0.000013 0.000241 0.000000
4858 548.088241 0.000013 0.000240 0.000000
4859 548.088241 -0.000013 0.000239 0.000000
4860 548.088241 -0.000013 0.000239 0.000000
4861 548.088241 -0.000013 0.000238 0.000000
4862 548.088241 0.000013 0.000238 0.000000
4863 548.088241 -0.000013 0.000237 0.000000
4864 548.088241 -0.000013 0.000237 0.000000
4865 548.088241 -0.000013 0.000236 0.000000
4866 548.088241 0.000013 0.000235 0.000000
4867 548.088241 0.000013 0.000235 0.000000
4868 548.088241 -0.000012 0.000234 0.000000
4869 548.088241 0.000012 0.000233 0.000000
4870 548.088241 0.000012 0.000234 0.000000
4871 548.088241 0.000014 0.000233 0.000000
4872 548.088241 0.000012 0.000232 0.000000
4873 548.088241 0.000012 0.000232 0.000000
4874 548.088241 -0.000012 0.000231 0.000000
4875 548.088241 -0.000012 0.000230 0.000000
4876 548.088241 -0.000012 0.000230 0.000000
4877 548.088241 0.000012 0.000229 0.000000
4878 548.088241 0.000012 0.000228 0.000000
4879 548.088241 0.000012 0.000228 0.000000
4880 548.088241 0.000016 0.000227 0.000000
4881 548.088241 -0.000012 0.000227 0.000000
4882 548.088241 0.000012 0.000226 0.000000
4883 548.088241 0.000012 0.000226 0.000000
4884 548.088241 0.000012 0.000225 0.000000
4885 548.088241 -0.000012 0.000225 0.000000
4886 548.088241 -0.000012 0.000224 0.000000
4887 548.088241 0.000012 0.000224 0.000000
4888 548.088241 0.000012 0.000223 0.000000
4889 548.088241 -0.000012 0.000222 0.000000
4890 548.088241 0.000012 0.000222 0.000000
4891 548.088241 -0.000012 0.000221 0.000000
4892 548.088241 0.000012 0.000221 0.000000
4893 548.088241 0.000012 0.000221 0.000000
4894 548.088241 -0.000014 0.000220 0.000000
4895 548.088241 0.000012 0.000220 0.000000
4896 548.088241 0.000012 0.000219 0.000000
4897 548.088241 -0.000012 0.000219 0.000000
4898 548.088241 -0.000012 0.000218 0.000000
4899 548.088241 0.000012 0.000218 0.000000
4900 548.088241 0.000012 0.000217 0.000000
4901 548.088241 0.000012 0.000217 0.000000
4902 548.088241 0.000012 0.000217 0.000000
4903 548.088241 0.000012 0.000216 0.000000
4904 548.088241 -0.000012 0.000216 0.000000
4905 548.088241 -0.000012 0.000216 0.000000
4906 548.088241 -0.000012 0.000215 0.000000
4907 548.088241 -0.000012 0.000214 0.000000
4908 548.088241 0.000012 0.000214 0.000000
4909 548.088241 0.000012 0.000213 0.000000
4910 548.088241 0.000012 0.000213 0.000000
4911 548.088241 -0.000012 0.000212 0.000000
4912 548.088241 -0.000011 0.000212 0.000000
4913 548.088241 0.000011 0.000211 0.000000
4914 548.088241 -0.000012 0.000211 0.000000
4915 548.088241 0.000011 0.000211 0.000000
4916 548.088241 -0.000012 0.000210 0.000000
4917 548.088241 -0.000011 0.000210 0.000000
4918 548.088241 -0.000011 0.000210 0.000000
4919 548.088241 -0.000011 0.000209 0.000000
4920 548.088241 -0.000011 0.000209 0.000000
4921 548.088241 -0.000011 0.000208 0.000000
4922 548.088241 0.000011 0.000208 0.000000
4923 548.088241 -0.000011 0.000207 0.000000
4924 548.088241 -0.000011 0.000206 0.000000
4925 548.088241 -0.000011 0.000206 0.000000
4926 548.088241 0.000011 0.000205 0.000000
4927 548.088241 0.000012 0.000205 0.000000
4928 548.088241 -0.000011 0.000204 0.000000
4929 548.088241 0.000011 0.000203 0.000000
4930 548.088241 0.000011 0.000203 0.000000
4931 548.088241 0.000011 0.000203 0.000000
4932 548.088241 -0.000012 0.000203 0.000000
4933 548.088241 -0.000011 0.000202 0.000000
4934 548.088241 0.000012 0.000202 0.000000
4935 548.088241 0.000011 0.000201 0.000000
4936 548.088241 -0.000011 0.000201 0.000000
4937 548.088241 -0.000011 0.000200 0.000000
4938 548.088241 -0.000011 0.000200 0.000000
4939 548.088241 0.000011 0.000199 0.000000
4940 548.088241 -0.000011 0.000199 0.000000
4941 548.088241 -0.000011 0.000198 0.000000
4942 548.088241 0.000011 0.000198 0.000000
4943 548.088241 0.000011 0.000198 0.000000
4944 548.088241 -0.000011 0.000197 0.000000
4945 548.088241 0.000011 0.000196 0.000000
4946 548.088241 0.000011 0.000196 0.000000
4947 548.088241 0.000011 0.000195 0.000000
4948 548.088241 -0.000011 0.000195 0.000000
4949 548.088241 -0.000011 0.000194 0.000000
4950 548.088241 0.000011 0.000194 0.000000
4951 548.088241 -0.000011 0.000193 0.000000
4952 548.088241 0.000011 0.000196 0.000000
4953 548.088241 -0.000027 0.000192 0.000000
4954 548.088241 -0.000011 0.000192 0.000000
4955 548.088241 0.000012 0.000192 0.000000
4956 548.088241 0.000011 0.000191 0.000000
4957 548.088241 -0.000011 0.000191 0.000000
4958 548.088241 -0.000011 0.000190 0.000000
4959 548.088241 0.000011 0.000189 0.000000
4960 548.088241 0.000011 0.000189 0.000000
4961 548.088241 0.000010 0.000188 0.000000
4962 548.088241 0.000010 0.000187 0.000000
4963 548.088241 -0.000010 0.000187 0.000000
4964 548.088241 0.000010 0.000186 0.000000
4965 548.088241 -0.000010 0.000187 0.000000
4966 548.088241 0.000013 0.000186 0.000000
4967 548.088241 0.000010 0.000186 0.000000
4968 548.088241 -0.000010 0.000186 0.000000
4969 548.088241 0.000011 0.000186 0.000000
4970 548.088241 -0.000010 0.000185 0.000000
4971 548.088241 0.000010 0.000185 0.000000
4972 548.088241 0.000010 0.000184 0.000000
4973 548.088241 0.000010 0.000184 0.000000
4974 548.088241 0.000011 0.000184 0.000000
4975 548.088241 -0.000010 0.000183 0.000000

Number of molecular orbitals : 94
Number of pi orbitals :  26
Number of occupied pi orbitals :  3
Number of virtual pi orbitals :  23
Number of sigma orbitals :  68
Number of occupied sigma orbitals :  12
Number of virtual sigma orbitals :  50

All MOs before the localization Average : 12.6644003029; Median : 11.6465414564; Variance : 32.685429672; Standard deviation : 5.7171172519
All MOs after the localization Average : 3.39434740695; Median : 2.26617492003; Variance : 5.16072660669; Standard deviation : 2.27172326807

Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization =



         -- 1 -- -- 2 --   -- 3 --   -- 4 --
       1   6.72294 5.77142 0.0744261 0.0663446
       2   6.72303  5.7715 0.0663446 0.0703849
       3   6.72313 5.94482 0.0703853 0.0703853
       4    6.7232 6.02791 0.0703849 0.0744261
       5   5.77142 6.72294 0.0993623 0.0959397
       6    5.7715 6.72303 0.0959397 0.0993623
       7   7.83221 6.72313   1.99458   1.48673
       8   9.76207  6.7232   1.70927   1.48674
       9    10.425 6.86727   1.99458    1.5996
      10   10.4872 7.78744   1.72652    1.5996
      11   11.2347 7.83221   1.99458   1.59961
      12   12.0424 8.15862   2.12773   1.59962
      13   13.6398 8.23761   2.12775   1.70927
      14   8.15862 8.28366   1.70928   1.70928
      15   9.95704 8.31368   1.70928   1.70928
      16   8.23761 8.44985   1.70929   1.70929
      17   9.29251 8.58701   1.99457    1.7265
      18   9.48044 8.79545    1.7265   1.72652
      19   8.44985 8.80711   5.72097   1.82077
      20   9.24284 8.92193   6.81882   1.82082
      21    8.9893 8.93242   5.71853   1.99457
      22   8.93242  8.9893   3.17718   1.99458
      23   9.07098 9.07098   2.26615   1.99458
      24   8.79545 9.24284   2.26578   1.99458
      25   8.31368 9.27062   2.35686   2.04125
      26   6.86727 9.29251   2.30738   2.04126
      27   6.02791 9.48044   5.41817   2.09609
      28   5.94482 9.51466   9.02652    2.0961
      29   8.80711 9.55174    2.2662   2.09611
      30   8.28366 9.71496   3.17724   2.09612
      31   14.2152 9.76207   2.30765   2.11755
      32   15.5344 9.80962   5.41873   2.11755
      33   16.4378 9.87873     2.266   2.11756
      34   12.9806 9.95704   4.67908   2.11756
      35   17.7612 10.0333    3.3738   2.12773
      36   17.4427 10.2719   1.82077   2.12775
      37   12.6778 10.2924   2.35685   2.16046
      38    11.852  10.425   4.67829   2.16047
      39   9.27062 10.4872    5.5017   2.16056
      40   8.58701 10.5338   1.82082   2.16056
      41    12.262 10.7598    3.3731   2.18971
      42   11.8387 10.7915   5.03808   2.18971
      43   11.3151 10.8377    9.0267   2.18972
      44   10.7598 11.2347   5.50088   2.18972
      45   11.4614 11.3151   7.65684   2.26578
      46   12.3195 11.4146   2.11755     2.266
      47    11.949 11.4614   3.81712   2.26615
      48   8.92193 11.8317   2.16056    2.2662
      49   9.71496 11.8387   2.18971   2.30738
      50   7.78744  11.852   7.65684   2.30765
      51   9.51466  11.949   1.59962   2.35685
      52   9.87873 11.9989   2.93127   2.35686
      53   9.80962 12.0028   4.21472   2.93126
      54   12.1127 12.0424   4.21468   2.93127
      55   12.0471 12.0471   2.93127   2.93127
      56   12.6405 12.1116   2.93126   2.93128
      57   10.0333 12.1127   2.18971   3.17718
      58   12.3554 12.2452   2.09611   3.17724
      59   12.2452  12.262   2.11756    3.3731
      60   13.9516 12.2788   4.26377    3.3738
      61   11.8317 12.3195   4.21463   3.81675
      62   13.7289 12.3554    2.0961   3.81712
      63   10.2719 12.6396   5.40453   4.21463
      64    13.648 12.6405   5.40448   4.21464
      65   10.5338 12.6778   2.11756   4.21468
      66   9.55174 12.9806   2.18972   4.21472
      67   12.2788  13.079   7.65687   4.26375
      68   12.6396 13.6398    1.5996   4.26375
      69   12.0028  13.648   5.40443   4.26377
      70   14.8471 13.7289    4.2638    4.2638
      71   14.0692 13.9516   3.81675   4.67829
      72   10.8377 14.0692   2.09609   4.67908
      73   10.2924 14.2152   4.21464   5.03808
      74   15.0844 14.8471   2.18972   5.40443
      75    13.079 15.0844   2.04125   5.40448
      76   12.1116 15.5344   8.25125   5.40451
      77   11.4146 16.4378   2.16046   5.40453
      78   10.7915 16.7112   4.26375   5.41817
      79   11.9989 17.3015   2.04126   5.41873
      80   17.3015 17.4427   2.11755   5.50088
      81   18.3533 17.7612   1.48674    5.5017
      82     18.54 18.3533   2.16047   5.71853
      83    19.169   18.54   8.25126   5.72097
      84   19.1941  19.169   1.59961   6.81882
      85   22.1116 19.1941   4.26375   7.65684
      86   19.3381 19.3381   2.93128   7.65684
      87   24.7422 20.9233   2.09612   7.65687
      88   22.0726 22.0726   1.48673   7.65694
      89   20.9233 22.1116   9.32731   8.25125
      90   16.7112 24.0575   5.40451   8.25126
      91   24.0575 24.4333    1.5996   9.02652
      92   37.0251 24.7422   2.16056    9.0267
      93   39.0792 37.0251   7.65694   9.32731
      94   24.4333 39.0792   9.32774   9.32774


Occupied orbitals :  Number of molecular orbitals : 15
Occupied orbitals before localization Average : 9.81543777602; Median : 9.48043996743; Variance : 2.49098173097; Standard deviation : 1.57828442651
Occupied orbitals after localization Average : 2.71881642606; Median : 1.99457654796; Variance : 3.11885998746; Standard deviation : 1.76602944128


Core orbitals :  Number of molecular orbitals : 6
Core orbitalses before localization :  Average : 10.2972551069; Median : 10.4561118558; Variance : 2.06787803717; Standard deviation : 1.43801183485
Core orbitals after localization :  Average : 1.92454267654; Median : 1.99457685208; Variance : 0.0283111281256; Standard deviation : 0.168259110082


Valence orbitals :  Number of molecular orbitals : 9
Valence orbitals before localization :  Average : 9.49422622211; Median : 9.24284080722; Variance : 2.77660933056; Standard deviation : 1.66631609563
Valence rbitals after localization :  Average : 3.24833225908; Median : 1.99457279686; Variance : 4.65172203649; Standard deviation : 2.15678511598


Virtual orbitals :  Number of molecular orbitals : 79
Virtual orbitals before localization :  Average : 13.2053425548; Median : 12.002848618; Variance : 36.6667376922; Standard deviation : 6.05530657294
Virtual orbitals after localization :  Average : 3.52261278307; Median : 2.35686494506; Variance : 5.48895762148; Standard deviation : 2.34285245406

+ qp set_file tetrazine.localized
+ case $1 in
+ [[ -d tetrazine.localized ]]
+ ezfio set_file tetrazine.localized
+ case $1 in
+ shift
+ _ezfio_set_file tetrazine.localized
+ _require_first_argument tetrazine.localized
+ [[ -z tetrazine.localized ]]
+ return 0
+ [[ ! -d tetrazine.localized ]]
+ export EZFIO_FILE=tetrazine.localized
+ EZFIO_FILE=tetrazine.localized
+ _ezfio_info 'Set file tetrazine.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 tetrazine.localized ]]
+ [[ ! -d tetrazine.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 tetrazine.localized ]]
+ [[ ! -d tetrazine.localized ]]
+ _require_first_argument determinants read_wf False
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants read_wf False
+ [[ -z read_wf ]]
+ [[ -z False ]]
+ echo False
+ _ezfio_py set determinants read_wf
+ 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 tetrazine.localized ]]
+ [[ ! -d tetrazine.localized ]]
+ _require_first_argument determinants s2_eig False
+ [[ -z determinants ]]
+ return 0
+ _require_second_argument determinants s2_eig False
+ [[ -z s2_eig ]]
+ [[ -z False ]]
+ _ezfio_py set determinants s2_eig
+ echo False
+ 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 tetrazine.localized ]]
+ [[ ! -d tetrazine.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_$@' tetrazine.localized
++ qp_run fci tetrazine.localized
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