Ec/pyrrole/cc-pvdz/slurm-508625.out

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2020-12-05 15:36:29 +01:00
+ INPUT=pyrrole
+ source /users/p18005/veril/tmpdir/qp2/quantum_package.rc
++ QP_ROOT=/NOT/FOUND
++ case "$(ps -p $$ -ocomm=)" in
+++ ps -p 14940 -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/pyrrole/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 14940 -ocomm=
+++ [[ slurm_script == \z\s\h ]]
++ for SCRIPT in '*.rc'
++ source configure.rc
+++ source /tmpdir/veril/qp2/etc/autocomplete.rc
+++++ ps -p 14940 -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 14940 -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 14940 -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 14940 -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 14940 -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 14940 -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 14940 -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/pyrrole/cc-pvdz
++ [[ -z /tmpdir/veril/qp2 ]]
+ set -e
+ ./localize.sh pyrrole.ang /tmpdir/veril/qp2/data/basis/cc-pvdz pyrrole
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,]
Occupied: [6,7,8,9,10,11,12,13,14,15,16,17,18,]
Virtual: [19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,]
Sigma occ: [6,7,8,9,10,11,12,13,15,16,]
Pi occ: [14,17,18,]
Sigma vir: [21,22,23,24,25,26,27,28,29,30,32,33,36,37,40,41,45,46,49,50,51,52,53,54,56,57,59,60,61,63,64,65,67,69,71,74,75,76,77,79,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,]
Pi vir: [19,20,31,34,35,38,39,42,43,44,47,48,55,58,62,66,68,70,72,73,78,80,]
0 15.734434 0.784685 1.109893 0.002220
1 24.714188 0.784681 0.031012 0.000062
2 24.717382 -0.015376 0.022112 0.000044
3 24.720576 0.015374 0.004022 0.000008
4 24.720743 -0.002144 0.002643 0.000005
5 24.720806 -0.001344 0.001837 0.000004
6 24.720826 -0.001224 0.000616 0.000001
7 24.720830 -0.000338 0.000388 0.000001
8 24.720832 -0.000197 0.000270 0.000001
9 24.720832 0.000182 0.000078 0.000000
10 24.720832 -0.000047 0.000042 0.000000
11 24.720832 0.000030 0.000001 0.000000
12 24.720832 0.000001 0.000000 0.000000
0 9.288923 -0.784980 4.337223 0.004337
1 12.024815 -0.784819 4.039866 0.004040
2 17.836966 0.784080 3.761877 0.003762
3 19.579636 0.784406 3.679213 0.003679
4 20.655955 0.783893 3.495893 0.003496
5 22.413624 -0.781751 3.266796 0.003267
6 25.958245 -0.751786 3.045375 0.003045
7 29.273627 -0.746484 2.845037 0.002845
8 33.213056 0.659647 2.912842 0.002913
9 33.407121 -0.712579 2.725713 0.002726
10 35.049346 0.660965 2.562888 0.002563
11 38.873495 -0.581439 2.499028 0.002499
12 40.967375 0.625327 2.380084 0.002380
13 45.082029 0.549614 2.232090 0.002232
14 47.080675 0.539538 2.029487 0.002029
15 48.082752 -0.499989 1.882811 0.001883
16 49.020195 0.455532 1.747356 0.001747
17 49.601510 -0.416500 1.694543 0.001695
18 50.794703 0.444922 1.649162 0.001649
19 54.537675 -0.368407 1.529800 0.001530
20 54.994660 0.326716 1.445184 0.001445
21 55.452845 0.322179 1.344431 0.001344
22 56.168687 0.314562 1.263673 0.001264
23 58.423859 0.276615 1.236485 0.001236
24 60.644852 -0.285315 1.152653 0.001153
25 61.242456 0.275238 1.084202 0.001084
26 61.808364 0.247241 1.050482 0.001050
27 64.256995 -0.234562 0.973456 0.000973
28 65.076697 -0.212274 0.941375 0.000941
29 65.936701 -0.204769 0.884364 0.000884
30 66.278663 -0.200608 0.852015 0.000852
31 67.547194 -0.187814 0.825122 0.000825
32 69.242211 -0.186949 0.791182 0.000791
33 69.559842 0.170346 0.763026 0.000763
34 72.068662 -0.169040 0.718331 0.000718
35 72.715713 0.165776 0.673200 0.000673
36 74.871842 0.157298 0.632413 0.000632
37 75.548028 0.152731 0.586895 0.000587
38 76.287557 -0.135107 0.553413 0.000553
39 76.908572 -0.131494 0.515157 0.000515
40 78.095406 0.120878 0.488803 0.000489
41 78.406466 -0.112033 0.468875 0.000469
42 78.537222 0.110091 0.441598 0.000442
43 78.654505 0.103518 0.420109 0.000420
44 78.914547 0.100976 0.391629 0.000392
45 79.260982 -0.099290 0.367658 0.000368
46 79.566845 -0.092418 0.339785 0.000340
47 79.620418 -0.088623 0.312750 0.000313
48 79.944817 0.087746 0.288770 0.000289
49 80.023118 0.084446 0.258186 0.000258
50 80.072440 0.071141 0.236541 0.000237
51 80.196955 0.058586 0.222955 0.000223
52 80.312955 0.055266 0.210226 0.000210
53 80.346164 0.054729 0.195968 0.000196
54 80.463091 -0.052642 0.183258 0.000183
55 80.558234 -0.050535 0.167543 0.000168
56 80.576527 -0.049786 0.153371 0.000153
57 80.703540 0.038312 0.142237 0.000142
58 80.836613 -0.038201 0.131571 0.000132
59 80.852886 0.037949 0.120536 0.000121
60 80.863001 0.030489 0.112553 0.000113
61 80.868054 -0.026087 0.106803 0.000107
62 80.874684 0.024906 0.100281 0.000100
63 80.901004 -0.024797 0.094017 0.000094
64 80.922514 0.023980 0.087714 0.000088
65 80.944184 -0.022350 0.081697 0.000082
66 80.971358 0.021279 0.075694 0.000076
67 80.976815 0.021441 0.069282 0.000069
68 81.000299 0.020864 0.062598 0.000063
69 81.014868 0.015580 0.058522 0.000059
70 81.020207 0.014729 0.054562 0.000055
71 81.026268 0.013916 0.050860 0.000051
72 81.030691 0.013407 0.047186 0.000047
73 81.035214 0.013057 0.043250 0.000043
74 81.037032 0.012898 0.039097 0.000039
75 81.051010 0.012043 0.035162 0.000035
76 81.057116 -0.011846 0.031265 0.000031
77 81.060648 0.011657 0.026239 0.000026
78 81.068105 0.008795 0.023014 0.000023
79 81.069252 -0.006654 0.021195 0.000021
80 81.069755 0.006866 0.018836 0.000019
81 81.070020 -0.006152 0.016848 0.000017
82 81.071440 0.005747 0.014732 0.000015
83 81.072966 0.004194 0.013510 0.000014
84 81.073563 0.003992 0.012367 0.000012
85 81.074352 0.003605 0.011379 0.000011
86 81.074467 -0.003192 0.010431 0.000010
87 81.074576 -0.003117 0.009540 0.000010
88 81.074901 -0.002931 0.008575 0.000009
89 81.074967 -0.002359 0.007791 0.000008
90 81.075006 0.001920 0.007301 0.000007
91 81.075225 -0.001897 0.006787 0.000007
92 81.075247 0.001731 0.006385 0.000006
93 81.075278 0.001664 0.005941 0.000006
94 81.075376 -0.001637 0.005469 0.000005
95 81.075469 0.001559 0.005037 0.000005
96 81.075551 0.001393 0.004658 0.000005
97 81.075690 -0.001265 0.004286 0.000004
98 81.075701 0.001196 0.003954 0.000004
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1620 636.929576 0.068999 1.655955 0.000301
1621 637.002098 -0.069736 1.655629 0.000301
1622 637.794954 0.064611 1.654056 0.000301
1623 638.090499 0.064829 1.656109 0.000301
1624 638.093302 0.099428 1.650570 0.000300
1625 638.093846 -0.063978 1.647900 0.000300
1626 638.767117 -0.063495 1.644032 0.000299
1627 638.798360 0.063202 1.645780 0.000299
1628 638.799993 0.092965 1.640393 0.000298
1629 638.989328 0.063142 1.636604 0.000298
1630 639.030627 0.064755 1.634923 0.000297
1631 639.032111 0.072571 1.633675 0.000297
1632 639.032737 0.071545 1.630543 0.000296
1633 639.047485 -0.065181 1.628986 0.000296
1634 639.234440 0.064402 1.632267 0.000297
1635 639.236761 -0.105011 1.626326 0.000296
1636 639.532058 0.069249 1.628790 0.000296
1637 639.532718 -0.076197 1.625201 0.000295
1638 639.550080 -0.070271 1.623985 0.000295
1639 639.591565 0.064102 1.622238 0.000295
1640 639.699157 -0.063771 1.620402 0.000295
1641 639.949798 -0.064462 1.615216 0.000294
1642 640.035475 -0.063258 1.614730 0.000294
1643 640.108825 0.066783 1.616219 0.000294
1644 640.109275 -0.084381 1.611983 0.000293
1645 640.240426 0.063142 1.607871 0.000292
1646 640.298996 -0.064658 1.606681 0.000292
1647 640.308240 0.063380 1.607823 0.000292
1648 640.309111 -0.095224 1.601475 0.000291
1649 640.388077 -0.063086 1.599502 0.000291
1650 640.504106 -0.065069 1.594819 0.000290
1651 640.545266 0.063011 1.592524 0.000290
1652 640.603989 0.062714 1.590316 0.000289
1653 640.827859 0.062447 1.590117 0.000289
1654 640.862504 -0.062348 1.588867 0.000289
1655 640.876750 0.065121 1.587728 0.000289
1656 641.013043 0.062336 1.588596 0.000289
1657 641.013776 -0.071774 1.585583 0.000288
1658 641.160049 -0.064924 1.582782 0.000288
1659 641.581470 -0.062241 1.578968 0.000287
1660 641.815850 -0.062604 1.579454 0.000287
1661 641.817001 0.069327 1.576171 0.000287
1662 642.063976 0.061571 1.574109 0.000286
1663 642.273966 -0.061493 1.572889 0.000286
1664 642.337207 0.062808 1.570221 0.000285
1665 642.805805 -0.061599 1.567531 0.000285
1666 642.846284 -0.064277 1.566525 0.000285
1667 642.854158 -0.081067 1.563183 0.000284
1668 642.926061 0.061267 1.559955 0.000284
1669 643.068356 0.061136 1.558361 0.000283
1670 643.127944 -0.062029 1.557848 0.000283
1671 643.134001 0.065284 1.555314 0.000283
1672 643.432803 -0.061087 1.555448 0.000283
1673 643.497403 -0.063717 1.553383 0.000282
1674 643.633764 -0.062986 1.550219 0.000282
1675 643.634882 0.061062 1.548241 0.000281
1676 643.889568 -0.061904 1.545647 0.000281
1677 643.925619 -0.061032 1.543388 0.000281
1678 644.386993 -0.061622 1.540523 0.000280
1679 644.397046 0.064506 1.538390 0.000280
1680 644.472050 -0.061307 1.535921 0.000279
1681 644.629806 0.062600 1.532082 0.000279
1682 644.753088 0.060863 1.534920 0.000279
1683 644.753536 0.081393 1.530722 0.000278
1684 644.883384 0.060655 1.527864 0.000278
1685 644.915068 0.060646 1.527716 0.000278
1686 644.982360 -0.060616 1.526002 0.000277
1687 645.085928 0.062097 1.523691 0.000277
1688 645.156246 0.060461 1.522113 0.000277
1689 645.169901 -0.060442 1.521934 0.000277
1690 645.171339 -0.073593 1.518673 0.000276
1691 645.328403 0.060415 1.517195 0.000276
1692 645.387027 -0.060339 1.515503 0.000276
1693 645.443303 -0.061975 1.512778 0.000275
1694 645.652527 -0.061266 1.510789 0.000275
1695 646.109722 0.059777 1.511429 0.000275
1696 646.110951 0.076488 1.509107 0.000274
1697 646.129473 -0.060381 1.508856 0.000274
1698 646.136255 -0.065467 1.507436 0.000274
1699 646.145338 -0.066540 1.515666 0.000276
1700 646.149125 -0.127409 1.506308 0.000274
1701 646.181555 0.059724 1.504383 0.000274
1702 646.187058 0.061353 1.503343 0.000273
1703 646.248884 0.059646 1.501185 0.000273
1704 646.252605 -0.059281 1.500755 0.000273
1705 646.283166 0.058915 1.499136 0.000273
1706 646.300532 0.060988 1.498261 0.000272
1707 646.344338 -0.060606 1.497306 0.000272
1708 646.426052 0.061518 1.495686 0.000272
1709 646.848592 0.062650 1.492418 0.000271
1710 647.224132 -0.059885 1.506582 0.000274
1711 647.226824 0.163454 1.488515 0.000271
1712 647.756324 -0.060624 1.503007 0.000273
1713 647.758158 -0.139166 1.490339 0.000271
1714 647.759629 0.087253 1.485516 0.000270
1715 648.062796 -0.059783 1.484652 0.000270
1716 648.250290 0.059136 1.481920 0.000269
1717 648.460811 -0.058919 1.481861 0.000269
1718 648.461353 -0.065513 1.478780 0.000269
1719 648.512755 -0.058820 1.476439 0.000268
1720 648.547302 -0.058775 1.474943 0.000268
1721 648.973081 0.058463 1.472879 0.000268
1722 649.066720 0.058307 1.470481 0.000267
1723 649.183458 -0.058198 1.468158 0.000267
1724 649.219590 -0.058066 1.466409 0.000267
1725 649.327895 -0.058157 1.463701 0.000266
1726 649.356269 -0.058540 1.461576 0.000266
1727 649.495124 -0.058636 1.463268 0.000266
1728 649.504695 0.067297 1.461508 0.000266
1729 649.505453 -0.080159 1.457524 0.000265
1730 649.627058 0.059256 1.457623 0.000265
1731 649.637501 0.059938 1.455398 0.000265
1732 649.815062 0.058262 1.454036 0.000264
1733 649.843269 0.060221 1.452270 0.000264
1734 649.903232 -0.059550 1.449444 0.000264
1735 650.002325 -0.059389 1.449769 0.000264
1736 650.010489 -0.066385 1.449596 0.000264
1737 650.010980 0.086936 1.444406 0.000263
1738 650.120394 0.059696 1.444278 0.000263
1739 650.165607 0.058177 1.441096 0.000262
1740 650.198157 -0.057967 1.438102 0.000261
1741 650.651212 0.057570 1.438582 0.000262
1742 650.652293 -0.070165 1.435268 0.000261
1743 650.981648 0.057502 1.435438 0.000261
1744 650.982872 0.072189 1.431151 0.000260
1745 651.118817 -0.058526 1.428640 0.000260
1746 651.276393 -0.058630 1.428102 0.000260
1747 651.389417 -0.057393 1.423857 0.000259
1748 651.389594 0.056928 1.421560 0.000258
1749 651.584926 -0.056863 1.420000 0.000258
1750 651.742323 -0.056449 1.417782 0.000258
1751 651.780312 -0.058339 1.418114 0.000258
1752 651.792472 -0.057197 1.417032 0.000258
1753 651.830320 -0.056583 1.415661 0.000257
1754 651.921635 -0.056692 1.413998 0.000257
1755 652.167707 0.057287 1.413451 0.000257
1756 652.230172 0.056526 1.411375 0.000257
1757 652.244919 -0.056347 1.409074 0.000256
1758 652.270798 -0.056225 1.407941 0.000256
1759 652.578214 0.056203 1.407898 0.000256
1760 652.578868 0.060295 1.405213 0.000255
1761 653.009497 -0.056111 1.403175 0.000255
1762 653.072403 0.055982 1.401287 0.000255
1763 653.257140 0.055694 1.402679 0.000255
1764 653.258169 0.074457 1.399520 0.000254
1765 653.270316 0.055629 1.396280 0.000254
1766 653.270580 -0.055618 1.393873 0.000253
1767 653.326389 -0.055437 1.391292 0.000253
1768 653.334700 0.058267 1.388894 0.000253
1769 653.401681 -0.057385 1.386824 0.000252
1770 653.469956 -0.058386 1.383455 0.000252
1771 653.783148 -0.055253 1.380562 0.000251
1772 653.911330 -0.055121 1.379400 0.000251
1773 654.065182 0.056023 1.377394 0.000250
1774 654.554010 -0.055550 1.373661 0.000250
1775 654.742917 -0.055011 1.373595 0.000250
1776 654.743399 0.059344 1.371261 0.000249
1777 654.807191 -0.054752 1.368395 0.000249
1778 654.985310 0.054741 1.366980 0.000249
1779 655.231467 -0.054667 1.373554 0.000250
1780 655.232124 -0.080480 1.368816 0.000249
1781 655.233065 -0.058273 1.365434 0.000248
1782 655.592183 0.055945 1.364340 0.000248
1783 655.702435 0.055402 1.360045 0.000247
1784 655.729771 -0.057553 1.357667 0.000247
1785 655.739736 -0.055326 1.355768 0.000247
1786 655.781880 0.055107 1.354041 0.000246
1787 655.984591 0.054690 1.351381 0.000246
1788 656.157121 -0.054580 1.348399 0.000245
1789 656.182916 -0.054278 1.346336 0.000245
1790 656.244894 -0.054259 1.343879 0.000244
1791 656.646635 0.054305 1.341369 0.000244
1792 656.868615 0.054254 1.340232 0.000244
1793 656.883833 -0.059273 1.336696 0.000243
1794 656.990040 0.054399 1.337752 0.000243
1795 656.990369 -0.074726 1.333545 0.000242
1796 657.056751 -0.056524 1.332880 0.000242
1797 657.075364 0.055950 1.329882 0.000242
1798 657.401665 -0.054175 1.330462 0.000242
1799 657.402349 -0.062564 1.327768 0.000241
1800 657.513523 -0.053900 1.325659 0.000241
1801 657.529502 0.053563 1.323890 0.000241
1802 657.692124 0.054122 1.322143 0.000240
1803 657.966884 0.053475 1.324217 0.000241
1804 657.968215 -0.075266 1.320249 0.000240
1805 658.006730 0.056398 1.318631 0.000240
1806 658.095488 0.053614 1.316658 0.000239
1807 658.323400 -0.053317 1.315548 0.000239
1808 658.487775 0.053304 1.312894 0.000239
1809 658.517823 -0.053197 1.311520 0.000238
1810 658.522102 -0.060030 1.309947 0.000238
1811 658.527798 -0.053107 1.308141 0.000238
1812 658.652928 0.054344 1.305934 0.000237
1813 658.768693 0.055599 1.305795 0.000237
1814 658.814843 0.060345 1.304755 0.000237
1815 658.815530 -0.071130 1.300754 0.000237
1816 659.001235 0.053783 1.303042 0.000237
1817 659.001629 -0.069585 1.299128 0.000236
1818 659.094624 0.053220 1.298089 0.000236
1819 659.195878 0.053023 1.296438 0.000236
1820 659.364172 0.053020 1.295752 0.000236
1821 659.418830 -0.052844 1.293835 0.000235
1822 659.477089 0.052825 1.291742 0.000235
1823 659.541674 0.053307 1.289805 0.000235
1824 659.596163 0.052206 1.286225 0.000234
1825 659.601141 0.051982 1.283808 0.000233
1826 659.775782 -0.051650 1.282326 0.000233
1827 660.062592 -0.051638 1.279960 0.000233
1828 660.154050 0.051601 1.277623 0.000232
1829 660.288038 0.051553 1.275406 0.000232
1830 660.342399 0.051415 1.274500 0.000232
1831 660.548364 0.051392 1.273294 0.000232
1832 661.165989 -0.051232 1.270762 0.000231
1833 661.273398 -0.051205 1.268749 0.000231
1834 661.432119 -0.051181 1.267278 0.000230
1835 661.445700 -0.054065 1.264993 0.000230
1836 661.545736 0.051326 1.263807 0.000230
1837 661.546234 0.059152 1.261220 0.000229
1838 661.593896 -0.054475 1.257866 0.000229
1839 661.614012 -0.052495 1.257014 0.000229
1840 661.744850 -0.051097 1.255131 0.000228
1841 661.846405 0.051038 1.253167 0.000228
1842 662.158989 -0.051028 1.251336 0.000228
1843 662.373873 0.051005 1.249646 0.000227
1844 662.382932 -0.057340 1.245934 0.000227
1845 662.568333 0.050988 1.243377 0.000226
1846 662.855214 -0.050930 1.244380 0.000226
1847 662.856113 0.069342 1.240763 0.000226
1848 662.912491 0.050914 1.239738 0.000225
1849 663.050788 0.050788 1.239453 0.000225
1850 663.099672 0.050660 1.237237 0.000225
1851 663.283952 -0.050510 1.238451 0.000225
1852 663.284279 0.077912 1.233644 0.000224
1853 663.456651 -0.051680 1.241060 0.000226
1854 663.457294 0.107208 1.232001 0.000224
1855 663.572899 -0.050277 1.229946 0.000224
1856 663.585732 -0.059513 1.226008 0.000223
1857 663.643322 -0.050762 1.224517 0.000223
1858 664.136904 -0.049951 1.224305 0.000223
1859 664.320567 0.049878 1.222769 0.000222
1860 664.517237 -0.049808 1.221735 0.000222
1861 664.517805 0.054766 1.219044 0.000222
1862 664.716413 -0.049625 1.217101 0.000221
1863 664.865085 -0.049567 1.215360 0.000221
1864 665.035867 -0.049479 1.212767 0.000221
1865 665.076580 0.049416 1.210751 0.000220
1866 665.101692 -0.049828 1.208993 0.000220
1867 665.185616 0.049388 1.208088 0.000220
1868 665.192374 0.052995 1.207160 0.000219
1869 665.258430 -0.049393 1.205789 0.000219
1870 665.353853 0.049601 1.203883 0.000219
1871 665.501179 -0.049256 1.202139 0.000219
1872 665.516957 0.050464 1.199472 0.000218
1873 665.566480 0.049054 1.198005 0.000218
1874 665.616554 0.048994 1.195520 0.000217
1875 665.708633 -0.048674 1.192799 0.000217
1876 665.720248 -0.048665 1.191541 0.000217
1877 665.725651 0.052761 1.189898 0.000216
1878 665.740637 -0.048272 1.187158 0.000216
1879 665.844586 -0.048220 1.184665 0.000215
1880 665.930590 0.048215 1.182413 0.000215
1881 666.041871 -0.048144 1.180896 0.000215
1882 666.163795 -0.048351 1.179095 0.000214
1883 666.237686 -0.048012 1.178303 0.000214
1884 666.261512 0.047733 1.175924 0.000214
1885 666.302643 0.047706 1.174999 0.000214
1886 666.306198 0.050392 1.174009 0.000213
1887 666.329828 0.047653 1.172244 0.000213
1888 666.368134 -0.050874 1.170573 0.000213
1889 666.500161 -0.047374 1.170730 0.000213
1890 666.500948 0.064356 1.167919 0.000212
1891 666.607758 0.047240 1.168101 0.000212
1892 666.849158 -0.046878 1.165232 0.000212
1893 666.930524 0.046846 1.164286 0.000212
1894 666.986835 -0.048826 1.162874 0.000211
1895 667.028570 -0.048350 1.160666 0.000211
1896 667.066841 0.047359 1.158503 0.000211
1897 667.099405 -0.046939 1.158598 0.000211
1898 667.156135 -0.046777 1.157420 0.000210
1899 667.323449 0.046719 1.158874 0.000211
1900 667.324315 0.066778 1.155395 0.000210
1901 667.391935 -0.046490 1.154359 0.000210
1902 667.457111 0.046331 1.152137 0.000209
1903 667.480669 0.048073 1.150118 0.000209
1904 667.488387 -0.049036 1.148622 0.000209
1905 667.508630 0.048084 1.147018 0.000209
1906 667.528315 0.046760 1.147171 0.000209
1907 667.528898 0.058322 1.145166 0.000208
1908 667.532730 0.052921 1.143491 0.000208
1909 667.566005 0.046301 1.141183 0.000207
1910 667.714790 -0.046249 1.140474 0.000207
1911 667.809441 0.046131 1.138638 0.000207
1912 667.857791 0.046108 1.136392 0.000207
1913 667.880690 -0.046096 1.135540 0.000206
1914 667.883258 -0.048219 1.133459 0.000206
1915 667.901112 -0.045954 1.132193 0.000206
1916 668.077601 0.045829 1.131507 0.000206
1917 668.113430 0.045776 1.128389 0.000205
1918 668.389706 0.046256 1.126476 0.000205
1919 668.398475 -0.045638 1.124458 0.000204
1920 668.426927 -0.047170 1.122559 0.000204
1921 668.662616 -0.045548 1.121960 0.000204
1922 668.746062 -0.045374 1.120095 0.000204
1923 668.868751 0.045775 1.118492 0.000203
1924 668.881100 -0.045324 1.117185 0.000203
1925 668.891198 0.045516 1.117268 0.000203
1926 668.894170 0.045350 1.114067 0.000203
1927 669.002166 0.045414 1.112804 0.000202
1928 669.079043 -0.045291 1.111945 0.000202
1929 669.079464 -0.045205 1.109784 0.000202
1930 669.298114 0.045191 1.108004 0.000201
1931 669.396371 0.045385 1.106534 0.000201
1932 669.420495 -0.046887 1.104501 0.000201
1933 669.549530 0.045323 1.102165 0.000200
1934 669.706465 0.045145 1.100693 0.000200
1935 669.768635 -0.045008 1.099447 0.000200
1936 670.002999 -0.044883 1.097976 0.000200
1937 670.034379 0.045297 1.097110 0.000199
1938 670.037268 0.051611 1.094874 0.000199
1939 670.161574 -0.044749 1.092221 0.000199
1940 670.170022 -0.045450 1.091803 0.000199
1941 670.170497 -0.051344 1.089518 0.000198
1942 670.293206 0.044599 1.086239 0.000197
1943 670.660355 -0.044567 1.083806 0.000197
1944 671.024330 0.044337 1.087313 0.000198
1945 671.025422 -0.079488 1.081594 0.000197
1946 671.228549 -0.044282 1.080072 0.000196
1947 671.350626 -0.044675 1.077558 0.000196
1948 671.395850 -0.044201 1.075741 0.000196
1949 671.398920 0.047880 1.073489 0.000195
1950 671.437078 0.044193 1.071081 0.000195
1951 671.690093 0.043976 1.071617 0.000195
1952 671.690754 -0.057400 1.068286 0.000194
1953 671.846003 -0.043915 1.065271 0.000194
1954 671.956740 -0.043912 1.062297 0.000193
1955 672.019132 -0.043831 1.060232 0.000193
1956 672.082247 0.043826 1.060008 0.000193
1957 672.087160 0.047089 1.058508 0.000192
1958 672.153979 -0.044199 1.056944 0.000192
1959 672.348308 -0.043721 1.056473 0.000192
1960 672.352659 0.051456 1.054445 0.000192
1961 672.402877 0.044216 1.053709 0.000192
1962 672.480350 0.044179 1.051496 0.000191
1963 672.574323 -0.043630 1.049853 0.000191
1964 672.682912 0.043597 1.048146 0.000191
1965 672.685618 0.044988 1.047096 0.000190
1966 672.704165 0.045828 1.047939 0.000191
1967 672.704627 0.053057 1.045564 0.000190
1968 672.806736 -0.043365 1.045558 0.000190
1969 672.806929 0.044029 1.043787 0.000190
1970 672.931652 0.044323 1.044236 0.000190
1971 673.091069 -0.043195 1.042864 0.000190
1972 673.101161 -0.043155 1.041197 0.000189
1973 673.141298 -0.043039 1.040031 0.000189
1974 673.145817 0.045029 1.037990 0.000189
1975 673.207769 0.042809 1.037295 0.000189
1976 673.232258 0.047230 1.035407 0.000188
1977 673.281052 -0.043858 1.035191 0.000188
1978 673.299342 -0.043112 1.033386 0.000188
1979 673.346309 -0.043874 1.032004 0.000188
1980 673.519526 -0.042471 1.031411 0.000188
1981 673.617191 -0.042462 1.028528 0.000187
1982 673.624273 0.042402 1.027404 0.000187
1983 673.652613 -0.042568 1.026407 0.000187
1984 673.702695 0.042611 1.023939 0.000186
1985 673.749126 0.042347 1.022201 0.000186
1986 673.888429 0.042195 1.020119 0.000185
1987 673.958131 0.042184 1.018975 0.000185
1988 674.059997 -0.041905 1.016957 0.000185
1989 674.060324 0.041821 1.015153 0.000185
1990 674.082450 0.041734 1.014545 0.000184
1991 674.110597 -0.042948 1.012678 0.000184
1992 674.113169 -0.042937 1.012285 0.000184
1993 674.113396 -0.045562 1.010323 0.000184
1994 674.168262 -0.041725 1.009404 0.000184
1995 674.192588 -0.043080 1.007914 0.000183
1996 674.200055 0.042534 1.007970 0.000183
1997 674.414688 0.041671 1.007038 0.000183
1998 674.450144 0.041531 1.004276 0.000183
1999 674.494770 -0.041456 1.002399 0.000182
2000 674.556462 -0.041308 1.001046 0.000182
2001 674.559050 0.041427 0.999481 0.000182
2002 674.614559 0.041273 0.996881 0.000181
2003 674.750747 0.041167 0.996032 0.000181
2004 674.755007 -0.043815 0.994238 0.000181
2005 674.911320 0.041018 0.992891 0.000181
2006 674.992790 0.040957 0.990967 0.000180
2007 675.101033 0.040942 0.988648 0.000180
2008 675.216031 0.041872 0.987974 0.000180
2009 675.216437 -0.040630 0.986347 0.000179
2010 675.359495 0.040545 0.984683 0.000179
2011 675.467974 -0.040441 0.983065 0.000179
2012 675.568025 -0.040426 0.982577 0.000179
2013 675.603820 -0.041109 0.981577 0.000178
2014 675.693326 0.040717 0.980604 0.000178
2015 675.750025 0.040673 0.978467 0.000178
2016 675.751778 0.042700 0.976705 0.000178
2017 675.792423 0.040311 0.974439 0.000177
2018 675.865323 0.040178 0.972867 0.000177
2019 675.899348 -0.040083 0.971312 0.000177
2020 676.022513 -0.039867 0.970252 0.000176
2021 676.023624 -0.046046 0.967502 0.000176
2022 676.035778 -0.040875 0.966202 0.000176
2023 676.037874 0.043001 0.965525 0.000176
2024 676.099835 -0.040609 0.963319 0.000175
2025 676.133726 -0.039801 0.961742 0.000175
2026 676.257141 -0.039798 0.960741 0.000175
2027 676.286566 -0.039682 0.959242 0.000174
2028 676.343884 0.039670 0.956961 0.000174
2029 676.401216 0.039693 0.954747 0.000174
2030 676.493290 -0.039663 0.954463 0.000174
2031 676.654855 -0.039638 0.953742 0.000173
2032 676.787937 -0.039490 0.950607 0.000173
2033 677.039423 -0.039482 0.948588 0.000172
2034 677.103699 0.039445 0.950783 0.000173
2035 677.104386 0.060280 0.947383 0.000172
2036 677.230632 0.039445 0.946065 0.000172
2037 677.271467 -0.039258 0.945601 0.000172
2038 677.282231 0.040472 0.943960 0.000172
2039 677.321177 0.039544 0.942244 0.000171
2040 677.436486 0.039087 0.942427 0.000171
2041 677.436994 0.047757 0.939970 0.000171
2042 677.525368 -0.039074 0.938976 0.000171
2043 677.539362 -0.040754 0.938669 0.000171
2044 677.566004 0.039023 0.937207 0.000170
2045 677.614897 -0.039015 0.935693 0.000170
2046 677.707951 -0.038926 0.934467 0.000170
2047 677.848422 -0.038850 0.933504 0.000170
2048 677.863034 0.040090 0.931517 0.000169
2049 677.947566 -0.039723 0.929754 0.000169
2050 678.006364 -0.039644 0.928169 0.000169
2051 678.075056 -0.038814 0.926829 0.000169
2052 678.204316 0.038695 0.924939 0.000168
2053 678.284506 -0.038635 0.923405 0.000168
2054 678.295600 -0.038966 0.921252 0.000168
2055 678.331184 -0.038551 0.919934 0.000167
2056 678.369504 -0.038781 0.920063 0.000167
2057 678.371035 0.040854 0.918070 0.000167
2058 678.436401 -0.038285 0.916097 0.000167
2059 678.445944 -0.038228 0.914816 0.000166
2060 678.611860 -0.038181 0.913731 0.000166
2061 678.636369 -0.037949 0.912818 0.000166
2062 678.684740 -0.037925 0.910919 0.000166
2063 678.703281 -0.037753 0.910134 0.000165
2064 678.754594 0.037733 0.908457 0.000165
2065 678.809459 0.037711 0.906966 0.000165
2066 679.056284 -0.037423 0.905660 0.000165
2067 679.084454 0.037330 0.904538 0.000164
2068 679.146514 0.037286 0.903031 0.000164
2069 679.148255 -0.037268 0.901688 0.000164
2070 679.240132 -0.037218 0.902840 0.000164
2071 679.240570 0.056312 0.899346 0.000164
2072 679.408010 -0.037020 0.897607 0.000163
2073 679.475378 0.036981 0.898349 0.000163
2074 679.475680 0.051865 0.895408 0.000163
2075 679.506527 -0.036974 0.893805 0.000163
2076 679.541506 -0.036942 0.892729 0.000162
2077 679.567574 0.036887 0.891412 0.000162
2078 679.661092 0.036849 0.890307 0.000162
2079 679.811748 -0.036657 0.887587 0.000161
2080 679.916225 -0.036655 0.885799 0.000161
2081 679.991359 0.036550 0.884673 0.000161
2082 680.053087 0.036480 0.883900 0.000161
2083 680.104057 0.037198 0.882779 0.000161
2084 680.109283 -0.037534 0.881898 0.000160
2085 680.157243 -0.036774 0.880982 0.000160
2086 680.169629 -0.037992 0.880172 0.000160
2087 680.247724 0.036466 0.879411 0.000160
2088 680.247988 -0.040158 0.877769 0.000160
2089 680.333550 -0.036436 0.878214 0.000160
2090 680.333710 0.045153 0.876008 0.000159
2091 680.392685 0.036423 0.875683 0.000159
2092 680.393370 0.046295 0.873851 0.000159
2093 680.461703 -0.036412 0.873819 0.000159
2094 680.462063 -0.042887 0.871937 0.000159
2095 680.508438 -0.036143 0.870434 0.000158
2096 680.609237 0.036109 0.868812 0.000158
2097 680.611973 -0.037701 0.867469 0.000158
2098 680.618922 -0.037013 0.865122 0.000157
2099 680.639644 0.036126 0.863087 0.000157
2100 680.724625 0.036615 0.861061 0.000157
2101 680.818584 0.036100 0.864093 0.000157
2102 680.819098 -0.066036 0.859343 0.000156
2103 680.920027 0.036038 0.857791 0.000156
2104 680.939618 0.035984 0.856845 0.000156
2105 680.963079 0.035893 0.855025 0.000155
2106 681.057758 -0.036483 0.853341 0.000155
2107 681.084845 0.035678 0.851834 0.000155
2108 681.154935 -0.035641 0.850639 0.000155
2109 681.189660 0.035752 0.849958 0.000155
2110 681.454026 0.035593 0.850609 0.000155
2111 681.454264 -0.044584 0.848066 0.000154
2112 681.618829 -0.035559 0.846300 0.000154
2113 681.731562 0.035378 0.844650 0.000154
2114 681.818861 0.035192 0.843811 0.000153
2115 681.819081 -0.035958 0.842157 0.000153
2116 681.992439 -0.035169 0.841180 0.000153
2117 681.994989 -0.035130 0.839995 0.000153
2118 682.102141 0.034837 0.838507 0.000152
2119 682.286546 0.034759 0.837236 0.000152
2120 682.522811 0.034790 0.835733 0.000152
2121 682.547197 -0.034747 0.834686 0.000152
2122 682.560187 -0.035587 0.833410 0.000152
2123 682.571494 0.034608 0.832343 0.000151
2124 682.596219 -0.034608 0.830882 0.000151
2125 682.612501 -0.035327 0.830247 0.000151
2126 682.612768 -0.034530 0.828789 0.000151
2127 682.648114 0.034522 0.827389 0.000150
2128 682.692686 -0.034483 0.825897 0.000150
2129 682.693063 -0.034446 0.824237 0.000150
2130 682.700479 -0.034315 0.822394 0.000150
2131 682.703894 -0.036460 0.821815 0.000149
2132 682.777676 0.034422 0.820196 0.000149
2133 682.810035 -0.034510 0.819082 0.000149
2134 682.862960 -0.034690 0.817872 0.000149
2135 682.885512 0.034599 0.816762 0.000149
2136 682.965329 -0.034779 0.815231 0.000148
2137 683.052537 0.034280 0.814997 0.000148
2138 683.137347 0.034258 0.813476 0.000148
2139 683.140419 0.034244 0.812079 0.000148
2140 683.210587 -0.034135 0.809517 0.000147
2141 683.252673 0.033862 0.808904 0.000147
2142 683.296382 -0.033697 0.807999 0.000147
2143 683.350354 -0.033508 0.807842 0.000147
2144 683.350663 -0.037139 0.805991 0.000147
2145 683.362668 -0.033477 0.804894 0.000146
2146 683.406411 -0.033449 0.803943 0.000146
2147 683.408965 0.034423 0.802863 0.000146
2148 683.411334 0.035853 0.802036 0.000146
2149 683.461078 0.034154 0.800340 0.000146
2150 683.461221 -0.033179 0.799111 0.000145
2151 683.583040 -0.033133 0.798118 0.000145
2152 683.596419 -0.033133 0.796700 0.000145
2153 683.630657 0.033126 0.795424 0.000145
2154 683.632533 -0.033125 0.794676 0.000144
2155 683.730821 0.033073 0.793029 0.000144
2156 683.740158 0.033047 0.791661 0.000144
2157 683.796327 -0.033038 0.790370 0.000144
2158 683.844473 0.033599 0.788995 0.000143
2159 683.846827 -0.033021 0.788838 0.000143
2160 683.846995 0.038422 0.787086 0.000143
2161 683.849417 0.036786 0.786008 0.000143
2162 683.856741 0.033465 0.784440 0.000143
2163 683.931002 0.033131 0.782898 0.000142
2164 683.951223 0.033153 0.781491 0.000142
2165 684.046630 0.032948 0.780487 0.000142
2166 684.098173 0.032937 0.779897 0.000142
2167 684.196393 0.032925 0.778448 0.000142
2168 684.232773 -0.032891 0.777428 0.000141
2169 684.317623 -0.032810 0.775978 0.000141
2170 684.320106 0.035422 0.774960 0.000141
2171 684.379469 -0.032584 0.773336 0.000141
2172 684.450086 -0.032529 0.771236 0.000140
2173 684.543234 -0.032528 0.772985 0.000141
2174 684.543792 0.050982 0.769671 0.000140
2175 684.749231 -0.032428 0.767946 0.000140
2176 684.786730 -0.032339 0.766367 0.000139
2177 684.821088 0.032325 0.764866 0.000139
2178 684.853354 -0.032253 0.763819 0.000139
2179 684.870909 0.032235 0.762771 0.000139
2180 684.887987 -0.032138 0.762170 0.000139
2181 684.986345 -0.031964 0.761118 0.000138
2182 684.986637 0.034252 0.759703 0.000138
2183 685.024224 0.031890 0.758156 0.000138
2184 685.028904 -0.031820 0.756895 0.000138
2185 685.044469 -0.031718 0.755613 0.000137
2186 685.057386 -0.031479 0.754746 0.000137
2187 685.061159 0.032377 0.753274 0.000137
2188 685.089927 0.031351 0.752787 0.000137
2189 685.104357 -0.031309 0.752431 0.000137
2190 685.121248 0.031250 0.751408 0.000137
2191 685.163260 -0.031219 0.749976 0.000136
2192 685.205959 0.031186 0.749739 0.000136
2193 685.300032 -0.031172 0.748284 0.000136
2194 685.331631 -0.031123 0.747488 0.000136
2195 685.369449 0.030918 0.745915 0.000136
2196 685.408776 -0.031713 0.744862 0.000135
2197 685.426918 0.031384 0.743609 0.000135
2198 685.451350 0.030878 0.742365 0.000135
2199 685.454015 -0.030768 0.741010 0.000135
2200 685.466732 -0.030743 0.739350 0.000134
2201 685.567069 -0.031434 0.738017 0.000134
2202 685.642247 -0.030702 0.736318 0.000134
2203 685.719287 -0.030689 0.735495 0.000134
2204 685.788167 0.031162 0.734195 0.000133
2205 685.805243 0.030913 0.733662 0.000133
2206 685.813396 -0.030900 0.732940 0.000133
2207 685.818276 -0.030675 0.731940 0.000133
2208 685.878687 -0.030670 0.730756 0.000133
2209 685.905526 -0.030615 0.729903 0.000133
2210 686.093402 -0.030558 0.727827 0.000132
2211 686.162717 -0.030558 0.726374 0.000132
2212 686.170583 0.030510 0.725069 0.000132
2213 686.178721 -0.030746 0.723842 0.000132
2214 686.205570 -0.030329 0.722700 0.000131
2215 686.265926 -0.030373 0.721599 0.000131
2216 686.351464 -0.030228 0.721502 0.000131
2217 686.351676 0.036841 0.719836 0.000131
2218 686.467220 -0.030167 0.719490 0.000131
2219 686.487436 -0.030917 0.718747 0.000131
2220 686.487630 -0.030886 0.717387 0.000130
2221 686.505977 -0.030394 0.715835 0.000130
2222 686.508843 0.030084 0.714177 0.000130
2223 686.534575 0.030080 0.712817 0.000130
2224 686.535754 0.030245 0.711896 0.000129
2225 686.551528 0.030055 0.710673 0.000129
2226 686.595024 -0.030023 0.709645 0.000129
2227 686.615826 -0.029997 0.708746 0.000129
2228 686.618139 -0.030660 0.708551 0.000129
2229 686.658401 0.030467 0.707379 0.000129
2230 686.661390 -0.030887 0.709560 0.000129
2231 686.661814 -0.051718 0.705789 0.000128
2232 686.673664 0.030860 0.704553 0.000128
2233 686.680667 0.031454 0.702858 0.000128
2234 686.704845 -0.030464 0.701676 0.000128
2235 686.717570 0.030299 0.700392 0.000127
2236 686.728569 0.029963 0.698957 0.000127
2237 686.791941 -0.030810 0.698382 0.000127
2238 686.895125 -0.030061 0.697199 0.000127
2239 686.899789 -0.030262 0.695704 0.000126
2240 686.987345 0.030323 0.693775 0.000126
2241 687.049544 -0.030234 0.692688 0.000126
2242 687.107546 0.029915 0.692498 0.000126
2243 687.107665 0.033684 0.690752 0.000126
2244 687.203455 0.029844 0.689642 0.000125
2245 687.296471 -0.029789 0.688629 0.000125
2246 687.328802 0.029699 0.687099 0.000125
2247 687.401213 -0.029656 0.685691 0.000125
2248 687.402992 -0.029568 0.684671 0.000124
2249 687.403181 -0.030974 0.683310 0.000124
2250 687.438117 -0.029540 0.681768 0.000124
2251 687.453286 -0.029412 0.680578 0.000124
2252 687.502597 -0.029324 0.679495 0.000124
2253 687.577016 -0.029286 0.678877 0.000123
2254 687.602523 0.029277 0.678234 0.000123
2255 687.701916 0.029215 0.675930 0.000123
2256 687.712432 0.029146 0.675246 0.000123
2257 687.776706 0.028998 0.674343 0.000123
2258 687.806073 0.029418 0.673170 0.000122
2259 687.821954 -0.028975 0.672039 0.000122
2260 687.823355 0.029159 0.670336 0.000122
2261 687.856100 -0.028966 0.668505 0.000122
2262 687.942552 0.028933 0.667144 0.000121
2263 687.978755 0.029078 0.665709 0.000121
2264 687.992704 0.028942 0.665127 0.000121
2265 688.013667 0.028822 0.664271 0.000121
2266 688.015665 -0.038557 0.662010 0.000120
2267 688.032570 -0.028764 0.661007 0.000120
2268 688.049597 0.028853 0.660059 0.000120
2269 688.115209 -0.028747 0.658973 0.000120
2270 688.178873 -0.029356 0.657443 0.000120
2271 688.209865 -0.028736 0.656364 0.000119
2272 688.217805 -0.029229 0.656279 0.000119
2273 688.217952 0.030841 0.654783 0.000119
2274 688.224487 0.029378 0.654524 0.000119
2275 688.256177 -0.028693 0.652930 0.000119
2276 688.287397 0.028927 0.651965 0.000119
2277 688.311135 -0.028594 0.650759 0.000118
2278 688.327648 0.028518 0.649167 0.000118
2279 688.349352 0.028401 0.647819 0.000118
2280 688.350531 0.028385 0.647148 0.000118
2281 688.350659 -0.033759 0.645259 0.000117
2282 688.379448 0.028590 0.643620 0.000117
2283 688.395954 -0.028375 0.642704 0.000117
2284 688.419130 0.028216 0.641581 0.000117
2285 688.460815 -0.028202 0.640436 0.000116
2286 688.494918 0.028136 0.639162 0.000116
2287 688.526428 0.027981 0.638284 0.000116
2288 688.571512 0.027998 0.637365 0.000116
2289 688.581842 -0.028228 0.636293 0.000116
2290 688.729651 -0.027965 0.634499 0.000115
2291 688.821118 -0.028014 0.633324 0.000115
2292 688.849934 -0.027787 0.632689 0.000115
2293 688.850062 -0.027785 0.631465 0.000115
2294 688.998086 -0.027764 0.629735 0.000114
2295 689.014849 -0.027738 0.628250 0.000114
2296 689.104180 -0.027762 0.627552 0.000114
2297 689.152095 0.027717 0.626966 0.000114
2298 689.230430 -0.027708 0.626279 0.000114
2299 689.386498 -0.027680 0.624544 0.000114
2300 689.402485 -0.027612 0.623609 0.000113
2301 689.405148 -0.027959 0.622085 0.000113
2302 689.488107 0.027582 0.620901 0.000113
2303 689.492854 -0.028243 0.619685 0.000113
2304 689.595116 -0.027701 0.618576 0.000112
2305 689.595341 0.029608 0.616925 0.000112
2306 689.640249 -0.027473 0.616203 0.000112
2307 689.663044 -0.027471 0.615152 0.000112
2308 689.772018 -0.027358 0.614537 0.000112
2309 689.784445 0.027224 0.613334 0.000112
2310 689.876197 -0.027032 0.612082 0.000111
2311 689.899936 0.027024 0.610842 0.000111
2312 689.901164 0.027488 0.609763 0.000111
2313 689.917802 0.026890 0.608732 0.000111
2314 689.943826 0.026953 0.607486 0.000110
2315 689.956848 0.026753 0.607078 0.000110
2316 689.957167 0.030270 0.605487 0.000110
2317 689.970836 -0.027733 0.604411 0.000110
2318 689.987201 0.026496 0.603644 0.000110
2319 690.005840 -0.026482 0.602329 0.000110
2320 690.112865 -0.026385 0.601540 0.000109
2321 690.113068 0.033785 0.599634 0.000109
2322 690.145865 -0.026353 0.598388 0.000109
2323 690.275247 0.026190 0.598594 0.000109
2324 690.275406 -0.033451 0.596713 0.000108
2325 690.311778 0.026411 0.596556 0.000108
2326 690.487394 -0.026112 0.595295 0.000108
2327 690.493972 -0.026099 0.594014 0.000108
2328 690.545416 -0.025899 0.592906 0.000108
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Number of molecular orbitals : 95
Number of pi orbitals : 25
Number of occupied pi orbitals : 3
Number of virtual pi orbitals : 22
Number of sigma orbitals : 70
Number of occupied sigma orbitals : 10
Number of virtual sigma orbitals : 55
All MOs before the localization Average : 13.0547459522; Median : 12.1418787799; Variance : 40.098486279; Standard deviation : 6.33233655762
All MOs after the localization Average : 3.68047546945; Median : 2.94273643863; Variance : 6.0779455849; Standard deviation : 2.46534897832
Distribution of the spatial extent, before localization / sorting before localization / after localization / sorting after localization =
-- 1 -- -- 2 -- -- 3 -- -- 4 --
1 0.0704648 0.0704648 0.0704657 0.0704657
2 4.58919 1.91037 0.0976529 0.0976522
3 4.58911 1.91076 0.0976522 0.0976529
4 1.91037 4.58911 0.0976686 0.0976679
5 1.91076 4.58919 0.0976679 0.0976686
6 6.24795 6.05252 2.07916 1.40549
7 9.70115 6.16728 2.22111 1.44726
8 10.6918 6.24795 2.2805 1.44727
9 12.9784 6.53504 1.84878 1.46791
10 12.8664 6.5928 2.07889 1.46793
11 10.8534 7.10208 2.23045 1.56958
12 9.85498 7.2358 2.23261 1.56962
13 9.28542 7.32873 1.85829 1.5961
14 6.16728 7.36701 2.28205 1.59613
15 7.59337 7.53437 1.85848 1.60989
16 7.2358 7.59337 4.14561 1.60992
17 8.20882 7.73379 6.11291 1.6125
18 9.16874 8.20882 6.11291 1.61278
19 8.27287 8.27287 8.57793 1.63106
20 7.53437 8.59031 3.52167 1.63107
21 6.53504 8.87226 5.59904 1.84878
22 6.05252 8.9191 8.40155 1.85137
23 7.36701 9.16874 3.47064 1.85139
24 7.32873 9.28542 8.57798 1.85829
25 9.57891 9.53624 2.28451 1.85848
26 13.6387 9.57891 3.4707 1.86933
27 7.73379 9.61964 4.9956 1.86933
28 14.5338 9.65484 3.5216 1.88371
29 13.9326 9.70115 2.28446 1.92597
30 12.1215 9.70782 3.31828 1.92604
31 7.10208 9.7815 4.99561 2.07889
32 9.53624 9.85498 3.2852 2.07916
33 11.1781 9.96894 3.31828 2.10371
34 12.1706 10.0306 3.28522 2.10371
35 10.031 10.031 8.40154 2.18524
36 9.65484 10.0706 1.85139 2.18527
37 9.70782 10.6679 1.85137 2.22111
38 8.9191 10.6918 1.86933 2.22336
39 6.5928 10.7518 1.88371 2.23045
40 12.9132 10.8534 1.86933 2.23261
41 10.0306 10.9955 4.4837 2.2805
42 8.59031 11.1781 8.95349 2.28205
43 9.61964 11.3783 6.54617 2.28446
44 10.6679 11.66 6.5178 2.28451
45 9.7815 11.7139 1.92597 2.32688
46 9.96894 11.998 6.51798 2.9243
47 12.3155 12.1215 7.78835 2.9243
48 11.998 12.1419 4.3502 2.94274
49 12.3083 12.1706 1.46793 2.94279
50 10.9955 12.2467 6.71483 2.95832
51 15.8155 12.3013 1.60992 2.95833
52 13.8179 12.3083 1.59613 2.97391
53 13.7472 12.3155 2.22336 2.97396
54 11.66 12.8464 4.34621 3.2852
55 8.87226 12.8664 6.54634 3.28522
56 12.2467 12.9132 2.94279 3.31828
57 16.9417 12.9784 6.62187 3.31828
58 10.0706 12.9823 1.40549 3.47064
59 11.3783 13.6387 2.97391 3.4707
60 11.7139 13.7472 1.46791 3.5216
61 15.2745 13.7586 8.95381 3.52167
62 14.5307 13.8179 6.62186 4.14561
63 10.7518 13.9326 1.5961 4.34621
64 12.9823 14.3034 2.10371 4.34625
65 12.3013 14.5307 2.9243 4.34985
66 12.1419 14.5338 7.78834 4.3502
67 14.3034 14.6152 1.60989 4.44426
68 13.7586 14.6646 2.94274 4.4837
69 17.2454 14.8578 2.9243 4.4838
70 15.6492 15.2415 1.92604 4.9956
71 15.2415 15.2745 1.56962 4.99561
72 18.0037 15.4864 4.44426 5.59904
73 14.8578 15.6492 4.34985 6.11291
74 14.6152 15.8155 2.32688 6.11291
75 15.9849 15.9849 1.6125 6.5178
76 18.353 16.9417 1.61278 6.51798
77 20.1052 17.2454 2.97396 6.54617
78 12.8464 17.7311 1.56958 6.54634
79 17.7311 17.9371 2.95832 6.62186
80 14.6646 18.0037 6.71471 6.62187
81 18.1319 18.1319 1.44727 6.71471
82 15.4864 18.353 1.63106 6.71483
83 19.7596 19.1531 4.4838 7.78834
84 19.1531 19.7596 2.95833 7.78835
85 17.9371 20.1052 1.63107 8.01798
86 24.1794 22.659 2.18524 8.04043
87 24.1968 24.0825 2.18527 8.04044
88 37.4868 24.1794 8.04044 8.08265
89 24.8439 24.1968 8.08267 8.08267
90 25.4572 24.8439 1.44726 8.40154
91 31.0796 25.4572 4.34625 8.40155
92 24.0825 25.954 8.04043 8.57793
93 29.552 29.552 8.08265 8.57798
94 25.954 31.0796 8.01798 8.95349
95 22.659 37.4868 2.10371 8.95381
Occupied orbitals : Number of molecular orbitals : 13
Occupied orbitals before localization Average : 9.29642757866; Median : 9.28542369835; Variance : 4.8816246651; Standard deviation : 2.2094398985
Occupied orbitals after localization Average : 2.87244295264; Median : 2.23044865058; Variance : 2.41087303673; Standard deviation : 1.55269863036
Core orbitals : Number of molecular orbitals : 5
Core orbitalses before localization : Average : 10.4971422673; Median : 10.6918317475; Variance : 7.62428821392; Standard deviation : 2.76121136712
Core orbitals after localization : Average : 2.10168894377; Median : 2.07915907014; Variance : 0.0278062942345; Standard deviation : 0.166752194092
Valence orbitals : Number of molecular orbitals : 8
Valence orbitals before localization : Average : 8.54598089826; Median : 8.68877768196; Variance : 2.338343221; Standard deviation : 1.52916422303
Valence rbitals after localization : Average : 3.35416420819; Median : 2.25733354451; Variance : 3.42749994408; Standard deviation : 1.85135084305
Virtual orbitals : Number of molecular orbitals : 82
Virtual orbitals before localization : Average : 13.6505769139; Median : 12.3118784336; Variance : 43.1844763138; Standard deviation : 6.57148965714
Virtual orbitals after localization : Average : 3.80857818553; Median : 2.9661198931; Variance : 6.57484997941; Standard deviation : 2.56414702765
+ qp set_file pyrrole.localized
+ case $1 in
+ [[ -d pyrrole.localized ]]
+ ezfio set_file pyrrole.localized
+ case $1 in
+ shift
+ _ezfio_set_file pyrrole.localized
+ _require_first_argument pyrrole.localized
+ [[ -z pyrrole.localized ]]
+ return 0
+ [[ ! -d pyrrole.localized ]]
+ export EZFIO_FILE=pyrrole.localized
+ EZFIO_FILE=pyrrole.localized
+ _ezfio_info 'Set file pyrrole.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 pyrrole.localized ]]
+ [[ ! -d pyrrole.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 pyrrole.localized ]]
+ [[ ! -d pyrrole.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 pyrrole.localized ]]
+ [[ ! -d pyrrole.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 pyrrole.localized ]]
+ [[ ! -d pyrrole.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_$@' pyrrole.localized
++ qp_run fci pyrrole.localized
0.02 % in 1 seconds
50.00 % in 8 seconds
16.67 % in 8 seconds