loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
45d6c5e9a1
Ec/cyclopentadiene/cc-pvdz/cyclopentadiene.restart.slaves.out
Mickaël Véril c34f067956 Update outputs
2021-01-18 10:31:30 +01:00

5054 lines
216 KiB
Plaintext
Raw Blame History

Date: 29/12/2020 12:37:53
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene.restart
Date: 29/12/2020 12:37:53
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene.restart
Date: 29/12/2020 12:37:53
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene.restart
Date: 29/12/2020 12:37:53
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene.restart
Date: 29/12/2020 12:37:53
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene.restart
Date: 29/12/2020 12:37:53
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene.restart
Date: 29/12/2020 12:37:53
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene.restart
Date: 29/12/2020 12:37:53
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene.restart
Date: 29/12/2020 12:37:53
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene.restart
Task server running : tcp://172.28.1.18:41279
Task server running : tcp://172.28.1.20:41279
Task server running : tcp://172.28.1.21:41279
Task server running : tcp://172.28.1.16:41279
Task server running : tcp://172.28.1.23:41279
Task server running : tcp://172.28.1.24:41279
Task server running : tcp://172.28.1.19:41279
Task server running : tcp://172.28.1.22:41279
Task server running : tcp://172.28.1.17:41279
* mo_num 100
.. >>>>> [ IO READ: mo_class ] <<<<< ..
* mo_num 100
* mo_num 100
* mo_num 100
* mo_num 100
* mo_num 100
* mo_num 100
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001967 s ] [ CPU TIME: 0.228789 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002385 s ] [ CPU TIME: 0.251398 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001882 s ] [ CPU TIME: 0.226093 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002155 s ] [ CPU TIME: 0.251019 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026986 s ] [ CPU TIME: 1.798333 s ] <<<<< ..
* N_int 2
MO map initialized: 12753775
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023668 s ] [ CPU TIME: 1.587908 s ] <<<<< ..
* N_int 2
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034212 s ] [ CPU TIME: 2.255773 s ] <<<<< ..
* N_int 2
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.019006 s ] [ CPU TIME: 1.341966 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
MO map initialized: 12753775
MO map initialized: 12753775
MO map initialized: 12753775
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031953 s ] [ CPU TIME: 2.118132 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028148 s ] [ CPU TIME: 1.866004 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039177 s ] [ CPU TIME: 2.580197 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023441 s ] [ CPU TIME: 1.628965 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040835 s ] [ CPU TIME: 2.704276 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031044 s ] [ CPU TIME: 2.048804 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042300 s ] [ CPU TIME: 2.792728 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026492 s ] [ CPU TIME: 1.826371 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
AO map initialized : 15487395
AO map initialized : 15487395
AO map initialized : 15487395
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052001 s ] [ CPU TIME: 4.607776 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011398 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058521 s ] [ CPU TIME: 3.868053 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046760 s ] [ CPU TIME: 4.969095 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011379 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054239 s ] [ CPU TIME: 3.498112 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011387 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049955 s ] [ CPU TIME: 3.336777 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080018 s ] [ CPU TIME: 6.427737 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011410 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.062736 s ] [ CPU TIME: 4.036618 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050417 s ] [ CPU TIME: 5.221521 s ] <<<<< ..
* N_int 2
.. >>>>> [ RES MEM : 0.011433 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074554 s ] [ CPU TIME: 4.917798 s ] <<<<< ..
MO map initialized: 12753775
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054613 s ] [ CPU TIME: 5.504256 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076889 s ] [ CPU TIME: 5.191200 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011082 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057852 s ] [ CPU TIME: 5.727810 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011475 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080398 s ] [ CPU TIME: 5.265088 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068502 s ] [ CPU TIME: 4.359262 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011436 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081106 s ] [ CPU TIME: 5.478913 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011490 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073509 s ] [ CPU TIME: 4.634245 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011417 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067827 s ] [ CPU TIME: 4.509635 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011517 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085346 s ] [ CPU TIME: 5.567421 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011398 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064665 s ] [ CPU TIME: 6.183011 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011475 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086517 s ] [ CPU TIME: 5.828535 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087266 s ] [ CPU TIME: 7.051544 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
MO map initialized: 12753775
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011456 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073032 s ] [ CPU TIME: 4.824613 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011429 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068425 s ] [ CPU TIME: 6.435343 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091486 s ] [ CPU TIME: 7.336437 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
* mo_num 100
* mo_num 100
.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082539 s ] [ CPU TIME: 5.223583 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011517 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100105 s ] [ CPU TIME: 6.741070 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011501 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077818 s ] [ CPU TIME: 5.105788 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011696 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073563 s ] [ CPU TIME: 6.732610 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106907 s ] [ CPU TIME: 8.332161 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094121 s ] [ CPU TIME: 7.518549 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ WALL TIME: 0.094950 s ] [ CPU TIME: 6.223921 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
MO map initialized: 12753775
AO map initialized : 15487395
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011681 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082522 s ] [ CPU TIME: 5.429397 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011509 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078323 s ] [ CPU TIME: 7.021609 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011391 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100487 s ] [ CPU TIME: 7.945881 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.111033 s ] [ CPU TIME: 8.620177 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104480 s ] [ CPU TIME: 8.217993 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011688 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083000 s ] [ CPU TIME: 7.337290 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011696 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104866 s ] [ CPU TIME: 7.067234 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098988 s ] [ CPU TIME: 6.307116 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113865 s ] [ CPU TIME: 8.821412 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011459 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.110100 s ] [ CPU TIME: 8.556603 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011501 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114993 s ] [ CPU TIME: 8.856276 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011391 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120817 s ] [ CPU TIME: 9.297772 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.125073 s ] [ CPU TIME: 9.590431 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011696 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.118633 s ] [ CPU TIME: 8.024887 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ RES MEM : 0.011681 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119951 s ] [ CPU TIME: 9.196369 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011681 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102740 s ] [ CPU TIME: 6.841730 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ RES MEM : 0.011696 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ RES MEM : 0.011688 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098086 s ] [ CPU TIME: 8.366372 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119391 s ] [ CPU TIME: 7.930302 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130492 s ] [ CPU TIME: 9.935721 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011681 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121464 s ] [ CPU TIME: 9.303414 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011505 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135295 s ] [ CPU TIME: 10.246485 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.006371 s ] [ CPU TIME: 0.518500 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011684 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140564 s ] [ CPU TIME: 10.611963 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009668 s ] [ CPU TIME: 0.728155 s ] <<<<< ..
* N_int 2
MO map initialized: 12753775
.. >>>>> [ RES MEM : 0.011684 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142089 s ] [ CPU TIME: 10.720608 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013689 s ] [ CPU TIME: 0.981641 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.016787 s ] [ CPU TIME: 1.181829 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.010876 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ WALL TIME: 0.023788 s ] [ CPU TIME: 1.572781 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011387 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023544 s ] [ CPU TIME: 1.605095 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027612 s ] [ CPU TIME: 1.862179 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010876 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027125 s ] [ CPU TIME: 1.778738 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
MO map initialized: 12753775
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011459 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033164 s ] [ CPU TIME: 2.186205 s ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031233 s ] [ CPU TIME: 2.032103 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011501 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038713 s ] [ CPU TIME: 2.508839 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011093 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ RES MEM : 0.013145 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034232 s ] [ CPU TIME: 2.217390 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ WALL TIME: 0.151803 s ] [ CPU TIME: 9.282992 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013157 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164813 s ] [ CPU TIME: 11.794862 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013168 GB ] [ VIRT MEM : 5.006580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.164665 s ] [ CPU TIME: 10.597557 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013165 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.143673 s ] [ CPU TIME: 10.950898 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013153 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ WALL TIME: 0.149370 s ] [ CPU TIME: 9.500588 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011372 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ RES MEM : 0.013157 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.183122 s ] [ CPU TIME: 13.051688 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013172 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.167281 s ] [ CPU TIME: 10.788840 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040889 s ] [ CPU TIME: 2.619692 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011681 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043430 s ] [ CPU TIME: 2.813764 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045115 s ] [ CPU TIME: 2.899045 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.011681 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045131 s ] [ CPU TIME: 2.926295 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.011444 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050395 s ] [ CPU TIME: 3.218130 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.013279 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.166604 s ] [ CPU TIME: 10.271110 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013325 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.186985 s ] [ CPU TIME: 13.303062 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013306 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.186477 s ] [ CPU TIME: 11.998400 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013294 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.187117 s ] [ CPU TIME: 13.286674 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013294 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ RES MEM : 0.011486 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055084 s ] [ CPU TIME: 3.497735 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013306 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.165841 s ] [ CPU TIME: 12.389678 s ] <<<<< ..
.. >>>>> [ WALL TIME: 0.170681 s ] [ CPU TIME: 10.877793 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013332 GB ] [ VIRT MEM : 5.006580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.187587 s ] [ CPU TIME: 12.140338 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011665 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060304 s ] [ CPU TIME: 3.844813 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.011665 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061961 s ] [ CPU TIME: 3.957806 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ RES MEM : 0.013306 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.181757 s ] [ CPU TIME: 11.281563 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013351 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.209041 s ] [ CPU TIME: 14.777756 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013317 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.202482 s ] [ CPU TIME: 14.314096 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013321 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ RES MEM : 0.013336 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.201509 s ] [ CPU TIME: 12.961868 s ] <<<<< ..
.. >>>>> [ WALL TIME: 0.185835 s ] [ CPU TIME: 11.861400 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013336 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.180966 s ] [ CPU TIME: 13.387490 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.006580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.202998 s ] [ CPU TIME: 13.189083 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013317 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200497 s ] [ CPU TIME: 12.533188 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013153 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092379 s ] [ CPU TIME: 5.509666 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013290 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096532 s ] [ CPU TIME: 5.772425 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013363 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.227987 s ] [ CPU TIME: 16.061944 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013348 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.220459 s ] [ CPU TIME: 14.208569 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
.. >>>>> [ RES MEM : 0.013329 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.221586 s ] [ CPU TIME: 15.606177 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
.. >>>>> [ RES MEM : 0.013348 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.199796 s ] [ CPU TIME: 14.647793 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
.. >>>>> [ RES MEM : 0.013332 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
.. >>>>> [ WALL TIME: 0.204869 s ] [ CPU TIME: 13.115074 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
.. >>>>> [ RES MEM : 0.013371 GB ] [ VIRT MEM : 5.006580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.221911 s ] [ CPU TIME: 14.491794 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
.. >>>>> [ RES MEM : 0.013317 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100721 s ] [ CPU TIME: 6.037015 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013329 GB ] [ VIRT MEM : 5.014393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104129 s ] [ CPU TIME: 6.252674 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013142 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104756 s ] [ CPU TIME: 6.308518 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013275 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107965 s ] [ CPU TIME: 6.511756 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013302 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.111772 s ] [ CPU TIME: 6.755754 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013313 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114809 s ] [ CPU TIME: 6.950778 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
Sorting the map
Sorting the map
Sorting the map
Sorting the map
Sorting the map
Sorting the map
Sorting the map
Sorting the map
Sorting the map
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 292.973021000000 s
wall time : 4.83662700653076 s ( x 60.5738297793910 )
AO -> MO integrals transformation
---------------------------------
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 292.982587000000 s
wall time : 4.83972787857056 s ( x 60.5369959532796 )
AO -> MO integrals transformation
---------------------------------
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 286.820808000000 s
wall time : 4.77882719039917 s ( x 60.0190792787471 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 297.501016000000 s
wall time : 4.89072799682617 s ( x 60.8295975963216 )
AO -> MO integrals transformation
---------------------------------
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 297.714761000000 s
wall time : 4.90778207778931 s ( x 60.6617727277134 )
AO -> MO integrals transformation
---------------------------------
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 295.586460000000 s
wall time : 4.89343500137329 s ( x 60.4046972968981 )
AO -> MO integrals transformation
---------------------------------
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 300.093073000000 s
wall time : 4.91349983215332 s ( x 61.0752179202753 )
AO -> MO integrals transformation
---------------------------------
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 293.451651000000 s
wall time : 4.86427497863770 s ( x 60.3279321766848 )
AO -> MO integrals transformation
---------------------------------
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 297.075021000000 s
wall time : 4.91494107246399 s ( x 60.4432518355848 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.139725 GB ] [ VIRT MEM : 5.206963 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.045155 s ] [ CPU TIME: 304.231245 s ] <<<<< ..
Buffers : 34.28730 MB / core
Read mo_coef
Read mo_coef
.. >>>>> [ RES MEM : 0.139957 GB ] [ VIRT MEM : 5.207958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.927511 s ] [ CPU TIME: 294.581105 s ] <<<<< ..
Buffers : 34.28730 MB / core
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.140526 GB ] [ VIRT MEM : 5.208904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.042964 s ] [ CPU TIME: 302.985839 s ] <<<<< ..
Buffers : 34.28730 MB / core
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.139721 GB ] [ VIRT MEM : 5.210907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.055261 s ] [ CPU TIME: 308.374912 s ] <<<<< ..
Buffers : 34.28730 MB / core
.. >>>>> [ RES MEM : 0.140820 GB ] [ VIRT MEM : 5.210907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.063138 s ] [ CPU TIME: 306.824978 s ] <<<<< ..
Buffers : 34.28730 MB / core
.. >>>>> [ RES MEM : 0.139889 GB ] [ VIRT MEM : 5.210861 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.039359 s ] [ CPU TIME: 305.097932 s ] <<<<< ..
Buffers : 34.28730 MB / core
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.139896 GB ] [ VIRT MEM : 5.207882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.936327 s ] [ CPU TIME: 296.881390 s ] <<<<< ..
Buffers : 34.28730 MB / core
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.140270 GB ] [ VIRT MEM : 5.208828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.042505 s ] [ CPU TIME: 306.009495 s ] <<<<< ..
Buffers : 34.28730 MB / core
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.140797 GB ] [ VIRT MEM : 5.207928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.073212 s ] [ CPU TIME: 309.410956 s ] <<<<< ..
Buffers : 34.28730 MB / core
29.52381 % in 5.47891306877136 s 234.804264068604 MB
64.76190 % in 5.49563694000244 s 234.907394409180 MB
16.19048 % in 5.55783677101135 s 231.575752258301 MB
40.00000 % in 5.58172106742859 s 235.044189453125 MB
67.61905 % in 5.57737994194031 s 237.894035339355 MB
13.33333 % in 5.62234807014465 s 232.201725006104 MB
67.61905 % in 5.61537814140320 s 231.764369964600 MB
9.523809 % in 5.65113115310669 s 235.094715118408 MB
24.76191 % in 5.69492816925049 s 238.341156005859 MB
79.04762 % in 7.00898909568787 s 235.750709533691 MB
94.28571 % in 7.06107521057129 s 235.728393554688 MB
89.52381 % in 7.08745598793030 s 238.558536529541 MB
78.09524 % in 7.09237194061279 s 235.762058258057 MB
Molecular integrals provided:
Size of MO map 235.756774902344 MB
Number of MO integrals: 12753428
cpu time : 482.079512000000 s
wall time : 8.09945487976074 s ( x 59.5199947597264 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.710239 GB ] [ VIRT MEM : 5.851788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.116978 s ] [ CPU TIME: 789.251464 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
Molecular integrals provided:
Size of MO map 232.313591003418 MB
Number of MO integrals: 12753431
cpu time : 480.111457000000 s
wall time : 8.19190788269043 s ( x 58.6080146255648 )
.. >>>>> [ RES MEM : 0.710239 GB ] [ VIRT MEM : 5.851788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.152166 s ] [ CPU TIME: 791.708961 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.710239 GB ] [ VIRT MEM : 5.851788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.154500 s ] [ CPU TIME: 791.872260 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 95
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 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
96 97 98 99 100
* Number of inactive MOs 0
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.710239 GB ] [ VIRT MEM : 5.851788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.164643 s ] [ CPU TIME: 792.581018 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: n_states ] <<<<< ..
* Dimension of the psi arrays 41943040
.. >>>>> [ RES MEM : 0.682877 GB ] [ VIRT MEM : 5.805779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.197527 s ] [ CPU TIME: 784.347339 s ] <<<<< ..
Molecular integrals provided:
Size of MO map 235.762058258057 MB
Number of MO integrals: 12750307
cpu time : 481.087051000000 s
wall time : 8.19043302536011 s ( x 58.7376820627684 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.717125 GB ] [ VIRT MEM : 5.851608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.207663 s ] [ CPU TIME: 786.817518 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.717125 GB ] [ VIRT MEM : 5.851608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.210938 s ] [ CPU TIME: 787.045909 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
Molecular integrals provided:
Size of MO map 235.750709533691 MB
Number of MO integrals: 12753416
cpu time : 478.376101000000 s
wall time : 8.19991302490234 s ( x 58.3391676896106 )
.. >>>>> [ RES MEM : 0.717125 GB ] [ VIRT MEM : 5.851608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.212900 s ] [ CPU TIME: 787.183440 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 95
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 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
96 97 98 99 100
* Number of inactive MOs 0
Molecular integrals provided:
Size of MO map 238.558536529541 MB
Number of MO integrals: 12753088
cpu time : 482.815950000000 s
wall time : 8.20185208320618 s ( x 58.8666980459934 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.695606 GB ] [ VIRT MEM : 5.811607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.236901 s ] [ CPU TIME: 786.681897 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.717125 GB ] [ VIRT MEM : 5.851608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.215581 s ] [ CPU TIME: 787.371563 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.719151 GB ] [ VIRT MEM : 5.842880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.115138 s ] [ CPU TIME: 779.462867 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ RES MEM : 0.695606 GB ] [ VIRT MEM : 5.811607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.240321 s ] [ CPU TIME: 786.920869 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.719151 GB ] [ VIRT MEM : 5.842880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.118336 s ] [ CPU TIME: 779.689804 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.695606 GB ] [ VIRT MEM : 5.811607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.242224 s ] [ CPU TIME: 787.053627 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 95
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 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
96 97 98 99 100
* Number of inactive MOs 0
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.719151 GB ] [ VIRT MEM : 5.842880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.120353 s ] [ CPU TIME: 779.832891 s ] <<<<< ..
* Number of virtual MOs 0
.. >>>>> [ RES MEM : 0.695606 GB ] [ VIRT MEM : 5.811607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.244380 s ] [ CPU TIME: 787.204979 s ] <<<<< ..
* Number of active MOs 95
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 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
96 97 98 99 100
* Number of inactive MOs 0
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.719151 GB ] [ VIRT MEM : 5.842880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.122299 s ] [ CPU TIME: 779.971299 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* mo_label Natural
* Number of determinants 1
.. >>>>> [ RES MEM : 0.682877 GB ] [ VIRT MEM : 5.805779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.238523 s ] [ CPU TIME: 787.251341 s ] <<<<< ..
* Dimension of the psi arrays 41943040
Molecular integrals provided:
Size of MO map 235.728393554688 MB
Number of MO integrals: 12748187
cpu time : 489.113434000000 s
wall time : 8.22388100624084 s ( x 59.4747703218015 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.709301 GB ] [ VIRT MEM : 5.845909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.263405 s ] [ CPU TIME: 795.696262 s ] <<<<< ..
* Dimension of the psi arrays 41943040
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
* Dimension of the psi arrays 41943040
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.709301 GB ] [ VIRT MEM : 5.845909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.266842 s ] [ CPU TIME: 795.936381 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.709301 GB ] [ VIRT MEM : 5.845909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.268836 s ] [ CPU TIME: 796.075816 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 95
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 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
96 97 98 99 100
* Number of inactive MOs 0
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.709301 GB ] [ VIRT MEM : 5.845909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.271367 s ] [ CPU TIME: 796.253023 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* mo_label Natural
* Number of determinants 1
.. >>>>> [ RES MEM : 0.682877 GB ] [ VIRT MEM : 5.805779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.258526 s ] [ CPU TIME: 788.668535 s ] <<<<< ..
* Number of virtual MOs 0
Molecular integrals provided:
Size of MO map 232.611385345459 MB
Number of MO integrals: 12753431
cpu time : 487.160795000000 s
wall time : 8.31439495086670 s ( x 58.5924529540442 )
* Dimension of the psi arrays 41943040
* Number of active MOs 95
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 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
96 97 98 99 100
* Number of inactive MOs 0
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
Molecular integrals provided:
Size of MO map 232.312866210938 MB
Number of MO integrals: 12752597
cpu time : 486.965135000000 s
wall time : 8.33330988883972 s ( x 58.4359806002369 )
.. >>>>> [ RES MEM : 0.682877 GB ] [ VIRT MEM : 5.805779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.291771 s ] [ CPU TIME: 791.023572 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.690903 GB ] [ VIRT MEM : 5.816563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.178613 s ] [ CPU TIME: 778.058683 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.690903 GB ] [ VIRT MEM : 5.816563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.182049 s ] [ CPU TIME: 778.302542 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.690903 GB ] [ VIRT MEM : 5.816563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.184046 s ] [ CPU TIME: 778.444236 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 95
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 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
96 97 98 99 100
* Number of inactive MOs 0
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.690903 GB ] [ VIRT MEM : 5.816563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.186386 s ] [ CPU TIME: 778.610510 s ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.698360 GB ] [ VIRT MEM : 5.832184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.314052 s ] [ CPU TIME: 791.050397 s ] <<<<< ..
* Dimension of the psi arrays 41943040
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 41943040
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.698586 GB ] [ VIRT MEM : 5.832184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.352390 s ] [ CPU TIME: 793.728357 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.698586 GB ] [ VIRT MEM : 5.832184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.377061 s ] [ CPU TIME: 795.451331 s ] <<<<< ..
* Number of virtual MOs 0
* Number of active MOs 95
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 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
96 97 98 99 100
* Number of inactive MOs 0
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.698586 GB ] [ VIRT MEM : 5.832184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.387359 s ] [ CPU TIME: 796.171681 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* mo_label Natural
* Number of determinants 1
* Dimension of the psi arrays 41943040
Molecular integrals provided:
Size of MO map 238.561817169189 MB
Number of MO integrals: 12749974
cpu time : 487.300109000000 s
wall time : 8.41245698928833 s ( x 57.9260149110402 )
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.697502 GB ] [ VIRT MEM : 5.814583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.427288 s ] [ CPU TIME: 792.157560 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.697502 GB ] [ VIRT MEM : 5.814583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.430569 s ] [ CPU TIME: 792.390185 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.697727 GB ] [ VIRT MEM : 5.814583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.432540 s ] [ CPU TIME: 792.530072 s ] <<<<< ..
* Number of virtual MOs 0
.. >>>>> [ RES MEM : 1.022884 GB ] [ VIRT MEM : 6.164780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.450232 s ] [ CPU TIME: 802.358662 s ] <<<<< ..
* Number of active MOs 95
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 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
96 97 98 99 100
* Number of inactive MOs 0
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.697727 GB ] [ VIRT MEM : 5.814583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.435133 s ] [ CPU TIME: 792.714164 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* mo_label Natural
* Number of determinants 1
.. >>>>> [ RES MEM : 1.022884 GB ] [ VIRT MEM : 6.164780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.458720 s ] [ CPU TIME: 802.359168 s ] <<<<< ..
* Dimension of the psi arrays 41943040
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.029556 GB ] [ VIRT MEM : 6.164600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.469006 s ] [ CPU TIME: 800.305969 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.029556 GB ] [ VIRT MEM : 6.164600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.470015 s ] [ CPU TIME: 800.306451 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.008270 GB ] [ VIRT MEM : 6.124599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.494930 s ] [ CPU TIME: 800.172069 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.008270 GB ] [ VIRT MEM : 6.124599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.495928 s ] [ CPU TIME: 800.172544 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.031578 GB ] [ VIRT MEM : 6.155872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.378498 s ] [ CPU TIME: 793.165897 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.031578 GB ] [ VIRT MEM : 6.155872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.379701 s ] [ CPU TIME: 793.166424 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.021957 GB ] [ VIRT MEM : 6.158901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.521795 s ] [ CPU TIME: 808.900489 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.021957 GB ] [ VIRT MEM : 6.158901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.522980 s ] [ CPU TIME: 808.900982 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.995289 GB ] [ VIRT MEM : 6.118771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.527863 s ] [ CPU TIME: 793.344523 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.995289 GB ] [ VIRT MEM : 6.118771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.528994 s ] [ CPU TIME: 793.345005 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.003555 GB ] [ VIRT MEM : 6.129555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.436775 s ] [ CPU TIME: 791.413628 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.003555 GB ] [ VIRT MEM : 6.129555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.437825 s ] [ CPU TIME: 791.414101 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.011017 GB ] [ VIRT MEM : 6.145176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.651934 s ] [ CPU TIME: 800.200733 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.011017 GB ] [ VIRT MEM : 6.145176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.653129 s ] [ CPU TIME: 800.201219 s ] <<<<< ..
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.010159 GB ] [ VIRT MEM : 6.127575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.685846 s ] [ CPU TIME: 805.828373 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.010159 GB ] [ VIRT MEM : 6.127575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.686926 s ] [ CPU TIME: 805.828851 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.272923 GB ] [ VIRT MEM : 7.415272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.161568 s ] [ CPU TIME: 804.040937 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.258308 GB ] [ VIRT MEM : 7.375092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.171976 s ] [ CPU TIME: 801.842830 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.279594 GB ] [ VIRT MEM : 7.415092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.153888 s ] [ CPU TIME: 801.984876 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.271996 GB ] [ VIRT MEM : 7.409393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.202365 s ] [ CPU TIME: 810.574689 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.281616 GB ] [ VIRT MEM : 7.406364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.071599 s ] [ CPU TIME: 794.852385 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.245327 GB ] [ VIRT MEM : 7.369263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.208361 s ] [ CPU TIME: 795.018698 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.253342 GB ] [ VIRT MEM : 7.380047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.116362 s ] [ CPU TIME: 793.086655 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.261055 GB ] [ VIRT MEM : 7.395668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.339086 s ] [ CPU TIME: 801.881629 s ] <<<<< ..
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.260197 GB ] [ VIRT MEM : 7.378067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.365779 s ] [ CPU TIME: 807.502067 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 4.602032 GB ] [ VIRT MEM : 9.721302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.172953 s ] [ CPU TIME: 817.355532 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.616646 GB ] [ VIRT MEM : 9.761482 GB ] <<<<< ..
.. >>>>> [ RES MEM : 4.602032 GB ] [ VIRT MEM : 9.721302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.173347 s ] [ CPU TIME: 819.035727 s ] <<<<< ..
.. >>>>> [ WALL TIME: 17.173147 s ] [ CPU TIME: 817.355674 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.616646 GB ] [ VIRT MEM : 9.761482 GB ] <<<<< ..
.. >>>>> [ RES MEM : 4.602032 GB ] [ VIRT MEM : 9.721302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.173537 s ] [ CPU TIME: 819.035869 s ] <<<<< ..
.. >>>>> [ WALL TIME: 17.173341 s ] [ CPU TIME: 817.355809 s ] <<<<< ..
* Number of generators 1
* Number of selectors 1
.. >>>>> [ RES MEM : 4.616646 GB ] [ VIRT MEM : 9.761482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.173729 s ] [ CPU TIME: 819.036000 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 4.623520 GB ] [ VIRT MEM : 9.761303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.160152 s ] [ CPU TIME: 817.511910 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.623520 GB ] [ VIRT MEM : 9.761303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.160343 s ] [ CPU TIME: 817.512052 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.623520 GB ] [ VIRT MEM : 9.761303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.160537 s ] [ CPU TIME: 817.512184 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 4.615799 GB ] [ VIRT MEM : 9.755604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.201123 s ] [ CPU TIME: 825.727803 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.615799 GB ] [ VIRT MEM : 9.755604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.201311 s ] [ CPU TIME: 825.727940 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.615799 GB ] [ VIRT MEM : 9.755604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.201502 s ] [ CPU TIME: 825.728070 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 4.602032 GB ] [ VIRT MEM : 11.284786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.210704 s ] [ CPU TIME: 817.356929 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.623520 GB ] [ VIRT MEM : 11.324787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.189677 s ] [ CPU TIME: 817.513165 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.615799 GB ] [ VIRT MEM : 11.319088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.218306 s ] [ CPU TIME: 825.729130 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.616646 GB ] [ VIRT MEM : 11.324966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.211576 s ] [ CPU TIME: 819.037160 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 4.625546 GB ] [ VIRT MEM : 9.752575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.094750 s ] [ CPU TIME: 810.485341 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.625546 GB ] [ VIRT MEM : 9.752575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.094942 s ] [ CPU TIME: 810.485484 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.625546 GB ] [ VIRT MEM : 9.752575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.095139 s ] [ CPU TIME: 810.485620 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 4.589283 GB ] [ VIRT MEM : 9.715473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.208649 s ] [ CPU TIME: 810.716271 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.589283 GB ] [ VIRT MEM : 9.715473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.208838 s ] [ CPU TIME: 810.716412 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.589283 GB ] [ VIRT MEM : 9.715473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.209030 s ] [ CPU TIME: 810.716543 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 4.625546 GB ] [ VIRT MEM : 11.316059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.098362 s ] [ CPU TIME: 810.486663 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 4.589283 GB ] [ VIRT MEM : 11.278957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.211998 s ] [ CPU TIME: 810.717549 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.602032 GB ] [ VIRT MEM : 11.284786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.225887 s ] [ CPU TIME: 817.357648 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.602032 GB ] [ VIRT MEM : 11.284786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.226077 s ] [ CPU TIME: 817.357778 s ] <<<<< ..
* Nuclear repulsion energy 156.8900156615400
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 4.623520 GB ] [ VIRT MEM : 11.324787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.212529 s ] [ CPU TIME: 817.513737 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.623520 GB ] [ VIRT MEM : 11.324787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.212720 s ] [ CPU TIME: 817.513870 s ] <<<<< ..
* Nuclear repulsion energy 156.8900156615400
.. >>>>> [ RES MEM : 4.615799 GB ] [ VIRT MEM : 11.319088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.241528 s ] [ CPU TIME: 825.729769 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.616646 GB ] [ VIRT MEM : 11.324966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.234859 s ] [ CPU TIME: 819.037791 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.615799 GB ] [ VIRT MEM : 11.319088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.241717 s ] [ CPU TIME: 825.729899 s ] <<<<< ..
* Nuclear repulsion energy 156.8900156615400
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 4.616646 GB ] [ VIRT MEM : 11.324966 GB ] <<<<< ..
.. >>>>> [ RES MEM : 4.625546 GB ] [ VIRT MEM : 11.316059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.235050 s ] [ CPU TIME: 819.037922 s ] <<<<< ..
.. >>>>> [ WALL TIME: 17.111001 s ] [ CPU TIME: 810.487284 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.589283 GB ] [ VIRT MEM : 11.278957 GB ] <<<<< ..
* Nuclear repulsion energy 156.8900156615400
.. >>>>> [ WALL TIME: 17.222945 s ] [ CPU TIME: 810.718052 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.625546 GB ] [ VIRT MEM : 11.316059 GB ] <<<<< ..
.. >>>>> [ RES MEM : 4.589283 GB ] [ VIRT MEM : 11.278957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.111200 s ] [ CPU TIME: 810.487427 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
* Nuclear repulsion energy 156.8900156615400
.. >>>>> [ WALL TIME: 17.223130 s ] [ CPU TIME: 810.718177 s ] <<<<< ..
* Nuclear repulsion energy 156.8900156615400
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 4.597309 GB ] [ VIRT MEM : 9.726257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.115537 s ] [ CPU TIME: 808.499172 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.597309 GB ] [ VIRT MEM : 9.726257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.115728 s ] [ CPU TIME: 808.499313 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.602032 GB ] [ VIRT MEM : 11.284786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.243036 s ] [ CPU TIME: 817.358425 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.597309 GB ] [ VIRT MEM : 9.726257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.115935 s ] [ CPU TIME: 808.499457 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 4.597309 GB ] [ VIRT MEM : 11.289742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.119325 s ] [ CPU TIME: 808.500537 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.597309 GB ] [ VIRT MEM : 11.289742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.120643 s ] [ CPU TIME: 808.501069 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.597309 GB ] [ VIRT MEM : 11.289742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.120863 s ] [ CPU TIME: 808.501214 s ] <<<<< ..
* Nuclear repulsion energy 156.8900156615400
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 4.597309 GB ] [ VIRT MEM : 11.289742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.122206 s ] [ CPU TIME: 808.501703 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.623520 GB ] [ VIRT MEM : 11.324787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.229779 s ] [ CPU TIME: 817.514490 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.616646 GB ] [ VIRT MEM : 11.324966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.252028 s ] [ CPU TIME: 819.038481 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.615799 GB ] [ VIRT MEM : 11.319088 GB ] <<<<< ..
.. >>>>> [ RES MEM : 4.589283 GB ] [ VIRT MEM : 11.278957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.258861 s ] [ CPU TIME: 825.730619 s ] <<<<< ..
.. >>>>> [ WALL TIME: 17.239912 s ] [ CPU TIME: 810.718746 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.625546 GB ] [ VIRT MEM : 11.316059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.128183 s ] [ CPU TIME: 810.488030 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 4.604103 GB ] [ VIRT MEM : 9.724277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.367664 s ] [ CPU TIME: 823.220236 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.604103 GB ] [ VIRT MEM : 9.724277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.367865 s ] [ CPU TIME: 823.220386 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.604103 GB ] [ VIRT MEM : 9.724277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.368057 s ] [ CPU TIME: 823.220517 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 4.604103 GB ] [ VIRT MEM : 11.287762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.371697 s ] [ CPU TIME: 823.221687 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.604103 GB ] [ VIRT MEM : 11.287762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.373083 s ] [ CPU TIME: 823.222165 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.604103 GB ] [ VIRT MEM : 11.287762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.373269 s ] [ CPU TIME: 823.222291 s ] <<<<< ..
* Nuclear repulsion energy 156.8900156615400
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 4.604103 GB ] [ VIRT MEM : 11.287762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.374467 s ] [ CPU TIME: 823.222772 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 4.604973 GB ] [ VIRT MEM : 9.741879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.420915 s ] [ CPU TIME: 817.607722 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.604973 GB ] [ VIRT MEM : 9.741879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.421116 s ] [ CPU TIME: 817.607874 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 4.604973 GB ] [ VIRT MEM : 9.741879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.421307 s ] [ CPU TIME: 817.608004 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 4.604973 GB ] [ VIRT MEM : 11.305363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.424836 s ] [ CPU TIME: 817.609117 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.604973 GB ] [ VIRT MEM : 11.305363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.426139 s ] [ CPU TIME: 817.609573 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.604973 GB ] [ VIRT MEM : 11.305363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.426324 s ] [ CPU TIME: 817.609701 s ] <<<<< ..
* Nuclear repulsion energy 156.8900156615400
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 4.604973 GB ] [ VIRT MEM : 11.305363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.427551 s ] [ CPU TIME: 817.610200 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.478306 GB ] [ VIRT MEM : 13.179657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.701355 s ] [ CPU TIME: 842.023862 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.498718 GB ] [ VIRT MEM : 13.214882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.833542 s ] [ CPU TIME: 852.587676 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.480312 GB ] [ VIRT MEM : 13.174702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.836929 s ] [ CPU TIME: 851.442934 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.469070 GB ] [ VIRT MEM : 13.168873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.825328 s ] [ CPU TIME: 844.648709 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.495770 GB ] [ VIRT MEM : 13.209003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.844571 s ] [ CPU TIME: 859.460200 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.501289 GB ] [ VIRT MEM : 13.214703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.816086 s ] [ CPU TIME: 851.431533 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.505867 GB ] [ VIRT MEM : 13.205975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.713830 s ] [ CPU TIME: 844.389105 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.478306 GB ] [ VIRT MEM : 13.179657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.753887 s ] [ CPU TIME: 843.375561 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.480312 GB ] [ VIRT MEM : 13.174702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.889283 s ] [ CPU TIME: 852.683064 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.469070 GB ] [ VIRT MEM : 13.168873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.877800 s ] [ CPU TIME: 845.790803 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.501289 GB ] [ VIRT MEM : 13.214703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.868466 s ] [ CPU TIME: 852.664651 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.495770 GB ] [ VIRT MEM : 13.209003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.897054 s ] [ CPU TIME: 860.717915 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.505867 GB ] [ VIRT MEM : 13.205975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.766209 s ] [ CPU TIME: 845.703773 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.498718 GB ] [ VIRT MEM : 13.214882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.890482 s ] [ CPU TIME: 854.018465 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.480808 GB ] [ VIRT MEM : 13.245876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.826775 s ] [ CPU TIME: 848.241572 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.499035 GB ] [ VIRT MEM : 13.275223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.969138 s ] [ CPU TIME: 865.647936 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.505424 GB ] [ VIRT MEM : 13.280922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.941338 s ] [ CPU TIME: 857.673443 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.472752 GB ] [ VIRT MEM : 13.235092 GB ] <<<<< ..
.. >>>>> [ RES MEM : 5.483475 GB ] [ VIRT MEM : 13.240921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.963140 s ] [ CPU TIME: 857.635150 s ] <<<<< ..
.. >>>>> [ WALL TIME: 17.951210 s ] [ CPU TIME: 850.830908 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.501427 GB ] [ VIRT MEM : 13.281101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.963632 s ] [ CPU TIME: 858.968057 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.508533 GB ] [ VIRT MEM : 13.272194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.839723 s ] [ CPU TIME: 850.738689 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.484009 GB ] [ VIRT MEM : 13.177677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.947213 s ] [ CPU TIME: 856.852027 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.484009 GB ] [ VIRT MEM : 13.177677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.950171 s ] [ CPU TIME: 856.932924 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.480808 GB ] [ VIRT MEM : 13.245876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.842448 s ] [ CPU TIME: 849.328427 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 5.499035 GB ] [ VIRT MEM : 13.275223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.985043 s ] [ CPU TIME: 866.757825 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.472752 GB ] [ VIRT MEM : 13.235092 GB ] <<<<< ..
.. >>>>> [ RES MEM : 5.505424 GB ] [ VIRT MEM : 13.280922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.956945 s ] [ CPU TIME: 858.778169 s ] <<<<< ..
.. >>>>> [ WALL TIME: 17.966590 s ] [ CPU TIME: 851.917556 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.483475 GB ] [ VIRT MEM : 13.240921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.978563 s ] [ CPU TIME: 858.696373 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.501427 GB ] [ VIRT MEM : 13.281101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.978989 s ] [ CPU TIME: 860.049039 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.508533 GB ] [ VIRT MEM : 13.272194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.854994 s ] [ CPU TIME: 851.804897 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 5.481743 GB ] [ VIRT MEM : 13.245876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.859137 s ] [ CPU TIME: 850.360348 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ RES MEM : 5.499931 GB ] [ VIRT MEM : 13.275223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.001698 s ] [ CPU TIME: 867.834520 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ RES MEM : 5.484127 GB ] [ VIRT MEM : 13.240921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.995044 s ] [ CPU TIME: 859.780520 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ RES MEM : 5.502293 GB ] [ VIRT MEM : 13.281101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.995358 s ] [ CPU TIME: 861.135159 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ RES MEM : 5.506256 GB ] [ VIRT MEM : 13.280922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.973778 s ] [ CPU TIME: 859.885635 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ RES MEM : 5.508533 GB ] [ VIRT MEM : 13.272194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.871520 s ] [ CPU TIME: 852.877754 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 5.473663 GB ] [ VIRT MEM : 13.235092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.986723 s ] [ CPU TIME: 852.301393 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 5.481743 GB ] [ VIRT MEM : 13.245876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.885323 s ] [ CPU TIME: 852.161873 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.485485 GB ] [ VIRT MEM : 13.195278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.013807 s ] [ CPU TIME: 851.531976 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
* PT2 Energy denominator -192.8068186392815
.. >>>>> [ RES MEM : 5.485485 GB ] [ VIRT MEM : 13.195278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.017048 s ] [ CPU TIME: 851.620535 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.486279 GB ] [ VIRT MEM : 13.243896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.007317 s ] [ CPU TIME: 860.875491 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.473663 GB ] [ VIRT MEM : 13.235092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.008708 s ] [ CPU TIME: 853.836874 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.499931 GB ] [ VIRT MEM : 13.275223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.028226 s ] [ CPU TIME: 869.660916 s ] <<<<< ..
* PT2 Energy denominator -192.8068186392815
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.484127 GB ] [ VIRT MEM : 13.240921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.021474 s ] [ CPU TIME: 861.652664 s ] <<<<< ..
* PT2 Energy denominator -192.8068186392816
* PT2 Energy denominator -192.8068186392815
.. >>>>> [ RES MEM : 5.508533 GB ] [ VIRT MEM : 13.272194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.897465 s ] [ CPU TIME: 854.664350 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.486279 GB ] [ VIRT MEM : 13.243896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.009026 s ] [ CPU TIME: 860.995149 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.502293 GB ] [ VIRT MEM : 13.281101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.021799 s ] [ CPU TIME: 863.006857 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.506256 GB ] [ VIRT MEM : 13.280922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.000132 s ] [ CPU TIME: 861.751115 s ] <<<<< ..
* PT2 Energy denominator -192.8068186392816
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
* PT2 Energy denominator -192.8068186392815
* PT2 Energy denominator -192.8068186392815
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 5.481922 GB ] [ VIRT MEM : 13.245876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.904437 s ] [ CPU TIME: 853.489990 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.487640 GB ] [ VIRT MEM : 13.243896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.015183 s ] [ CPU TIME: 861.353252 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 5.487640 GB ] [ VIRT MEM : 13.243896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.018653 s ] [ CPU TIME: 861.592626 s ] <<<<< ..
* PT2 Energy denominator -192.8068186392815
.. >>>>> [ RES MEM : 5.473850 GB ] [ VIRT MEM : 13.235092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.027937 s ] [ CPU TIME: 855.186792 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.500126 GB ] [ VIRT MEM : 13.275223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.047453 s ] [ CPU TIME: 870.988155 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.484325 GB ] [ VIRT MEM : 13.240921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.040512 s ] [ CPU TIME: 863.005180 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.508709 GB ] [ VIRT MEM : 13.272194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.916715 s ] [ CPU TIME: 855.994404 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.502476 GB ] [ VIRT MEM : 13.281101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.040829 s ] [ CPU TIME: 864.353880 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.506432 GB ] [ VIRT MEM : 13.280922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.019180 s ] [ CPU TIME: 863.099199 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.487839 GB ] [ VIRT MEM : 13.243896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.024560 s ] [ CPU TIME: 862.003338 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.481922 GB ] [ VIRT MEM : 13.245876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.919497 s ] [ CPU TIME: 854.541239 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.481922 GB ] [ VIRT MEM : 13.245876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.922471 s ] [ CPU TIME: 854.748462 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.473850 GB ] [ VIRT MEM : 13.235092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.043007 s ] [ CPU TIME: 856.253628 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 5.500126 GB ] [ VIRT MEM : 13.275223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.062111 s ] [ CPU TIME: 871.997920 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.484325 GB ] [ VIRT MEM : 13.240921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.056888 s ] [ CPU TIME: 864.165391 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 5.502476 GB ] [ VIRT MEM : 13.281101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.057111 s ] [ CPU TIME: 865.506642 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 5.487839 GB ] [ VIRT MEM : 13.243896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.040118 s ] [ CPU TIME: 863.074619 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 5.506432 GB ] [ VIRT MEM : 13.280922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.035425 s ] [ CPU TIME: 864.249240 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 5.508709 GB ] [ VIRT MEM : 13.272194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.933048 s ] [ CPU TIME: 857.119110 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 5.473850 GB ] [ VIRT MEM : 13.235092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.045599 s ] [ CPU TIME: 856.436391 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.500126 GB ] [ VIRT MEM : 13.275223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.064631 s ] [ CPU TIME: 872.174158 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.482559 GB ] [ VIRT MEM : 13.245876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.931908 s ] [ CPU TIME: 855.401453 s ] <<<<< ..
* Energy of state 1 -192.8068186392815
* S^2 of state 1 0.000000000000000
.. >>>>> [ RES MEM : 5.487839 GB ] [ VIRT MEM : 13.243896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.042303 s ] [ CPU TIME: 863.225445 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.484325 GB ] [ VIRT MEM : 13.240921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.059122 s ] [ CPU TIME: 864.323911 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.508709 GB ] [ VIRT MEM : 13.272194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.935258 s ] [ CPU TIME: 857.271940 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.502476 GB ] [ VIRT MEM : 13.281101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.059419 s ] [ CPU TIME: 865.669422 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.506432 GB ] [ VIRT MEM : 13.280922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.037693 s ] [ CPU TIME: 864.409162 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.474079 GB ] [ VIRT MEM : 13.235092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.047843 s ] [ CPU TIME: 856.593906 s ] <<<<< ..
* Energy of state 1 -192.8068186392815
* S^2 of state 1 0.000000000000000
.. >>>>> [ RES MEM : 5.500771 GB ] [ VIRT MEM : 13.275223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.067527 s ] [ CPU TIME: 872.376312 s ] <<<<< ..
* Energy of state 1 -192.8068186392816
* S^2 of state 1 0.000000000000000
.. >>>>> [ RES MEM : 5.488750 GB ] [ VIRT MEM : 13.243896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.044724 s ] [ CPU TIME: 863.384087 s ] <<<<< ..
* Energy of state 1 -192.8068186392815
* S^2 of state 1 0.000000000000000
.. >>>>> [ RES MEM : 5.502930 GB ] [ VIRT MEM : 13.281101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.061770 s ] [ CPU TIME: 865.835366 s ] <<<<< ..
* Energy of state 1 -192.8068186392815
* S^2 of state 1 0.000000000000000
.. >>>>> [ RES MEM : 5.484539 GB ] [ VIRT MEM : 13.240921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.062096 s ] [ CPU TIME: 864.528879 s ] <<<<< ..
* Energy of state 1 -192.8068186392815
* S^2 of state 1 0.000000000000000
.. >>>>> [ RES MEM : 5.507103 GB ] [ VIRT MEM : 13.280922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.040816 s ] [ CPU TIME: 864.629390 s ] <<<<< ..
* Energy of state 1 -192.8068186392815
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 5.508709 GB ] [ VIRT MEM : 13.272194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.939090 s ] [ CPU TIME: 857.532375 s ] <<<<< ..
* Energy of state 1 -192.8068186392816
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 5.504833 GB ] [ VIRT MEM : 14.844532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.953559 s ] [ CPU TIME: 856.907607 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.1.15:41279
.. >>>>> [ RES MEM : 5.494888 GB ] [ VIRT MEM : 14.836697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.077035 s ] [ CPU TIME: 858.624263 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.1.15:41279
.. >>>>> [ RES MEM : 5.521099 GB ] [ VIRT MEM : 14.865108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.096287 s ] [ CPU TIME: 874.381617 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.1.15:41279
.. >>>>> [ RES MEM : 5.508759 GB ] [ VIRT MEM : 14.839592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.089277 s ] [ CPU TIME: 866.439491 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.1.15:41279
.. >>>>> [ RES MEM : 5.524044 GB ] [ VIRT MEM : 14.853279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.965376 s ] [ CPU TIME: 859.340745 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.1.15:41279
.. >>>>> [ RES MEM : 5.525105 GB ] [ VIRT MEM : 14.879772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.089494 s ] [ CPU TIME: 867.751827 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.1.15:41279
.. >>>>> [ RES MEM : 5.508667 GB ] [ VIRT MEM : 14.836716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.072583 s ] [ CPU TIME: 865.342340 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.1.15:41279
.. >>>>> [ RES MEM : 5.530399 GB ] [ VIRT MEM : 14.897163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.067822 s ] [ CPU TIME: 866.513960 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.1.15:41279
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.487770 GB ] [ VIRT MEM : 13.261497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.091067 s ] [ CPU TIME: 856.440652 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.487770 GB ] [ VIRT MEM : 13.261497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.093217 s ] [ CPU TIME: 856.584237 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 5.488358 GB ] [ VIRT MEM : 13.261497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.100574 s ] [ CPU TIME: 856.993149 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 5.488358 GB ] [ VIRT MEM : 13.261497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.104638 s ] [ CPU TIME: 857.261466 s ] <<<<< ..
* PT2 Energy denominator -192.8068186392815
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.488548 GB ] [ VIRT MEM : 13.261497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.112218 s ] [ CPU TIME: 857.771430 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.488548 GB ] [ VIRT MEM : 13.261497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.114129 s ] [ CPU TIME: 857.900475 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.488548 GB ] [ VIRT MEM : 13.261497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.116598 s ] [ CPU TIME: 858.067800 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 5.488750 GB ] [ VIRT MEM : 13.261497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.118985 s ] [ CPU TIME: 858.231359 s ] <<<<< ..
* Energy of state 1 -192.8068186392815
* S^2 of state 1 0.000000000000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 5.512661 GB ] [ VIRT MEM : 14.857235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.124262 s ] [ CPU TIME: 858.583843 s ] <<<<< ..
Switched to qp_run master : tcp://172.28.1.15:41279
davidson.00000002
davidson.00000002
davidson.00000002
davidson.00000002
davidson.00000002
davidson.00000002
davidson.00000002
davidson.00000002
davidson.00000002
* Broadcast time 17.21531701087952
.. >>>>> [ RES MEM : 5.508911 GB ] [ VIRT MEM : 16.403076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.752841 s ] [ CPU TIME: 881.212177 s ] <<<<< ..
Read n_states_diag
* Broadcast time 17.28818607330322
* Broadcast time 17.28825020790100
* Broadcast time 17.28830909729004
* Broadcast time 17.28834390640259
.. >>>>> [ RES MEM : 5.524200 GB ] [ VIRT MEM : 16.416763 GB ] <<<<< ..
.. >>>>> [ RES MEM : 5.504982 GB ] [ VIRT MEM : 16.408016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.701895 s ] [ CPU TIME: 873.995750 s ] <<<<< ..
.. >>>>> [ WALL TIME: 489.698674 s ] [ CPU TIME: 871.886588 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 5.495049 GB ] [ VIRT MEM : 16.400181 GB ] <<<<< ..
.. >>>>> [ RES MEM : 5.512806 GB ] [ VIRT MEM : 16.420719 GB ] <<<<< ..
Read n_states_diag
.. >>>>> [ WALL TIME: 489.813944 s ] [ CPU TIME: 873.305872 s ] <<<<< ..
.. >>>>> [ WALL TIME: 489.824899 s ] [ CPU TIME: 874.749218 s ] <<<<< ..
Read n_states_diag
Read n_states_diag
* Broadcast time 17.28940916061401
* Broadcast time 17.28941702842712
.. >>>>> [ RES MEM : 5.508858 GB ] [ VIRT MEM : 16.400200 GB ] <<<<< ..
.. >>>>> [ RES MEM : 5.521267 GB ] [ VIRT MEM : 16.428593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.834105 s ] [ CPU TIME: 888.788222 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ WALL TIME: 489.810235 s ] [ CPU TIME: 880.167133 s ] <<<<< ..
Read n_states_diag
* Broadcast time 17.38240098953247
.. >>>>> [ RES MEM : 5.525291 GB ] [ VIRT MEM : 16.443256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.920053 s ] [ CPU TIME: 882.176538 s ] <<<<< ..
Read n_states_diag
* Broadcast time 17.46577000617981
.. >>>>> [ RES MEM : 5.530388 GB ] [ VIRT MEM : 16.460648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.981814 s ] [ CPU TIME: 881.537041 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000003
davidson.00000003
davidson.00000003
davidson.00000003
davidson.00000003
davidson.00000003
davidson.00000003
davidson.00000003
davidson.00000003
* Broadcast time 17.80132007598877
.. >>>>> [ RES MEM : 13.630577 GB ] [ VIRT MEM : 27.386753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2282.425293 s ] [ CPU TIME: 114548.127933 s ] <<<<< ..
Read n_states_diag
* Broadcast time 17.95570611953735
* Broadcast time 17.95567703247070
* Broadcast time 17.95563721656799
.. >>>>> [ RES MEM : 13.629040 GB ] [ VIRT MEM : 27.392593 GB ] <<<<< ..
.. >>>>> [ RES MEM : 13.623325 GB ] [ VIRT MEM : 27.376934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2282.704353 s ] [ CPU TIME: 114881.584588 s ] <<<<< ..
.. >>>>> [ WALL TIME: 2282.704742 s ] [ CPU TIME: 116066.415405 s ] <<<<< ..
Read n_states_diag
Read n_states_diag
.. >>>>> [ RES MEM : 13.628239 GB ] [ VIRT MEM : 27.388649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2282.581495 s ] [ CPU TIME: 115169.518698 s ] <<<<< ..
Read n_states_diag
* Broadcast time 18.02109479904175
* Broadcast time 18.02118611335754
* Broadcast time 18.02129912376404
.. >>>>> [ RES MEM : 13.630558 GB ] [ VIRT MEM : 27.398518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2282.778119 s ] [ CPU TIME: 115198.950821 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 13.649536 GB ] [ VIRT MEM : 27.405361 GB ] <<<<< ..
.. >>>>> [ RES MEM : 13.653442 GB ] [ VIRT MEM : 27.424702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2282.771477 s ] [ CPU TIME: 114582.555526 s ] <<<<< ..
.. >>>>> [ WALL TIME: 2282.749900 s ] [ CPU TIME: 114007.841321 s ] <<<<< ..
Read n_states_diag
Read n_states_diag
* Broadcast time 18.04033088684082
.. >>>>> [ RES MEM : 13.603889 GB ] [ VIRT MEM : 27.373077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2282.773313 s ] [ CPU TIME: 115934.054490 s ] <<<<< ..
Read n_states_diag
* Broadcast time 18.09825277328491
.. >>>>> [ RES MEM : 13.612144 GB ] [ VIRT MEM : 27.366207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2282.836200 s ] [ CPU TIME: 115878.391817 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000004
davidson.00000004
davidson.00000004
davidson.00000004
davidson.00000004
davidson.00000004
davidson.00000004
davidson.00000004
davidson.00000004
* Broadcast time 17.82148981094360
.. >>>>> [ RES MEM : 13.647106 GB ] [ VIRT MEM : 27.406734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4067.005923 s ] [ CPU TIME: 227866.282923 s ] <<<<< ..
Read n_states_diag
* Broadcast time 17.87460398674011
* Broadcast time 17.85326194763184
* Broadcast time 17.85294485092163
* Broadcast time 17.85296583175659
* Broadcast time 17.85198092460632
* Broadcast time 17.85493087768555
.. >>>>> [ RES MEM : 13.631374 GB ] [ VIRT MEM : 27.391312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4066.918682 s ] [ CPU TIME: 230509.177162 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 13.625832 GB ] [ VIRT MEM : 27.375420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4067.031629 s ] [ CPU TIME: 231044.894284 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 13.632324 GB ] [ VIRT MEM : 27.386753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4066.919135 s ] [ CPU TIME: 229277.334369 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 13.621815 GB ] [ VIRT MEM : 27.378326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4067.043751 s ] [ CPU TIME: 231598.457223 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 13.658592 GB ] [ VIRT MEM : 27.424702 GB ] <<<<< ..
.. >>>>> [ RES MEM : 13.634750 GB ] [ VIRT MEM : 27.405190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4067.051997 s ] [ CPU TIME: 229610.267318 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ WALL TIME: 4067.024097 s ] [ CPU TIME: 228000.671938 s ] <<<<< ..
Read n_states_diag
* Broadcast time 17.96803784370422
.. >>>>> [ RES MEM : 13.611378 GB ] [ VIRT MEM : 27.374470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4067.107930 s ] [ CPU TIME: 230591.177536 s ] <<<<< ..
Read n_states_diag
* Broadcast time 18.05170989036560
.. >>>>> [ RES MEM : 13.634342 GB ] [ VIRT MEM : 27.396503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4067.205290 s ] [ CPU TIME: 230068.638863 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
pt2.00000005
pt2.00000005
Using pt2-matching weight in selection
pt2.00000005
Using pt2-matching weight in selection
Using pt2-matching weight in selection
pt2.00000005
Using pt2-matching weight in selection
pt2.00000005
# PT2 weight 1.000000
# Total weight 1.000000
pt2.00000005
Using pt2-matching weight in selection
# PT2 weight 1.000000
pt2.00000005
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
pt2.00000005
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Using pt2-matching weight in selection
pt2.00000005
Using pt2-matching weight in selection
# Total weight 1.000000
# PT2 weight 1.000000
# Total weight 1.000000
# PT2 weight 1.000000
# Total weight 1.000000
# PT2 weight 1.000000
# Total weight 1.000000
# PT2 weight 1.000000
# Total weight 1.000000
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.623798 GB ] [ VIRT MEM : 27.378326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6423.708308 s ] [ CPU TIME: 345429.709811 s ] <<<<< ..
* Number of generators 1902783
.. >>>>> [ RES MEM : 13.623798 GB ] [ VIRT MEM : 27.378326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6423.713598 s ] [ CPU TIME: 345429.714138 s ] <<<<< ..
* Number of selectors 41932448
* Broadcast time 16.04099798202515
* Target maximum memory (GB) 2000
.. >>>>> [ RES MEM : 13.630627 GB ] [ VIRT MEM : 27.391312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6423.660699 s ] [ CPU TIME: 344310.126213 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.640503 GB ] [ VIRT MEM : 27.405361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6423.787747 s ] [ CPU TIME: 343003.117820 s ] <<<<< ..
* Number of generators 1902783
* Number of generators 1902783
.. >>>>> [ RES MEM : 13.640503 GB ] [ VIRT MEM : 27.405361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6423.794402 s ] [ CPU TIME: 343003.122187 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.630627 GB ] [ VIRT MEM : 27.391312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6423.668800 s ] [ CPU TIME: 344310.130750 s ] <<<<< ..
* Number of selectors 41932448
* Number of selectors 41932448
.. >>>>> [ RES MEM : 13.624928 GB ] [ VIRT MEM : 27.386753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6423.681982 s ] [ CPU TIME: 344271.439321 s ] <<<<< ..
* Number of generators 1902783
.. >>>>> [ RES MEM : 13.624928 GB ] [ VIRT MEM : 27.386753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6423.689839 s ] [ CPU TIME: 344271.443708 s ] <<<<< ..
* Broadcast time 16.11282801628113
* Broadcast time 16.11290407180786
* Target maximum memory (GB) 2000
* Target maximum memory (GB) 2000
.. >>>>> [ RES MEM : 13.630432 GB ] [ VIRT MEM : 27.405190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6423.822482 s ] [ CPU TIME: 345634.959334 s ] <<<<< ..
* Number of generators 1902783
.. >>>>> [ RES MEM : 13.630432 GB ] [ VIRT MEM : 27.405190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6423.827433 s ] [ CPU TIME: 345634.963710 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.631069 GB ] [ VIRT MEM : 27.396503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6423.820947 s ] [ CPU TIME: 344132.928604 s ] <<<<< ..
* Number of selectors 41932448
* Number of generators 1902783
* Number of selectors 41932448
.. >>>>> [ RES MEM : 13.631069 GB ] [ VIRT MEM : 27.396503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6423.834124 s ] [ CPU TIME: 344132.933057 s ] <<<<< ..
* Broadcast time 16.13257503509521
* Target maximum memory (GB) 2000
* Broadcast time 16.13281798362732
* Target maximum memory (GB) 2000
* Number of selectors 41932448
* Broadcast time 16.15236210823059
* Target maximum memory (GB) 2000
.. >>>>> [ RES MEM : 13.626644 GB ] [ VIRT MEM : 27.376793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6424.023202 s ] [ CPU TIME: 345403.265738 s ] <<<<< ..
* Number of generators 1902783
.. >>>>> [ RES MEM : 13.602997 GB ] [ VIRT MEM : 27.374470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6424.030596 s ] [ CPU TIME: 345783.833772 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.626644 GB ] [ VIRT MEM : 27.376793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6424.037923 s ] [ CPU TIME: 345403.270372 s ] <<<<< ..
* Number of generators 1902783
.. >>>>> [ RES MEM : 13.602997 GB ] [ VIRT MEM : 27.374470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6424.035765 s ] [ CPU TIME: 345783.838278 s ] <<<<< ..
* Number of selectors 41932448
* Number of selectors 41932448
* Broadcast time 16.37203788757324
* Target maximum memory (GB) 2000
* Broadcast time 16.37204909324646
* Target maximum memory (GB) 2000
.. >>>>> [ RES MEM : 13.657467 GB ] [ VIRT MEM : 27.424702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6424.242687 s ] [ CPU TIME: 342109.211482 s ] <<<<< ..
* Number of generators 1902783
.. >>>>> [ RES MEM : 13.657467 GB ] [ VIRT MEM : 27.424702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6424.249640 s ] [ CPU TIME: 342109.216063 s ] <<<<< ..
* Number of selectors 41932448
* Broadcast time 16.59076595306396
* Target maximum memory (GB) 2000
.. >>>>> [ RES MEM : 13.623833 GB ] [ VIRT MEM : 27.378326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6425.192658 s ] [ CPU TIME: 345463.064418 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.630661 GB ] [ VIRT MEM : 27.391312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6425.110205 s ] [ CPU TIME: 344342.772046 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.640537 GB ] [ VIRT MEM : 27.405361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6425.239425 s ] [ CPU TIME: 343035.858546 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.624962 GB ] [ VIRT MEM : 27.386753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6425.125836 s ] [ CPU TIME: 344304.388683 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.630466 GB ] [ VIRT MEM : 27.405190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6425.268634 s ] [ CPU TIME: 345667.604894 s ] <<<<< ..
* Number of generators 41932448
.. >>>>> [ RES MEM : 13.631104 GB ] [ VIRT MEM : 27.396503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6425.285698 s ] [ CPU TIME: 344165.997840 s ] <<<<< ..
* Number of generators 41932448
* Number of generators 41932448
* Number of generators 41932448
* Number of generators 41932448
* Number of generators 41932448
.. >>>>> [ RES MEM : 13.626678 GB ] [ VIRT MEM : 27.376793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6425.721469 s ] [ CPU TIME: 345437.475491 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.603031 GB ] [ VIRT MEM : 27.374470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6425.716417 s ] [ CPU TIME: 345818.814764 s ] <<<<< ..
* Number of generators 41932448
* Number of generators 41932448
.. >>>>> [ RES MEM : 13.657501 GB ] [ VIRT MEM : 27.424702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6425.927866 s ] [ CPU TIME: 342144.370558 s ] <<<<< ..
* Number of generators 41932448
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* Number of comb teeth 100
* Number of core MOs 5
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
N_det 41943040
N_det_generators 41932448
N_det_selectors 41932448
pt2_e0_denominator -350.323714595215
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 19.247849 GB ] [ VIRT MEM : 33.004333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6431.270009 s ] [ CPU TIME: 345469.121736 s ] <<<<< ..
Read n_states_diag
N_det 41943040
N_det_generators 41932448
N_det_selectors 41932448
pt2_e0_denominator -350.323714595215
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 19.248974 GB ] [ VIRT MEM : 33.012760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6431.153942 s ] [ CPU TIME: 344310.428365 s ] <<<<< ..
Read n_states_diag
N_det 41943040
N_det_generators 41932448
N_det_selectors 41932448
pt2_e0_denominator -350.323714595215
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 19.254677 GB ] [ VIRT MEM : 33.017319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6431.155373 s ] [ CPU TIME: 344348.827512 s ] <<<<< ..
Read n_states_diag
N_det 41943040
N_det_generators 41932448
N_det_selectors 41932448
pt2_e0_denominator -350.323714595215
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
N_det 41943040
N_det_generators 41932448
N_det_selectors 41932448
pt2_e0_denominator -350.323714595215
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 19.264549 GB ] [ VIRT MEM : 33.031368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6431.323147 s ] [ CPU TIME: 343041.944835 s ] <<<<< ..
Read n_states_diag
N_det 41943040
N_det_generators 41932448
N_det_selectors 41932448
pt2_e0_denominator -350.323714595215
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 19.254482 GB ] [ VIRT MEM : 33.031197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6431.334471 s ] [ CPU TIME: 345673.681177 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 19.255112 GB ] [ VIRT MEM : 33.022511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6431.333194 s ] [ CPU TIME: 344172.911719 s ] <<<<< ..
Read n_states_diag
N_det 41943040
N_det_generators 41932448
N_det_selectors 41932448
pt2_e0_denominator -350.323714595215
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 19.227047 GB ] [ VIRT MEM : 33.000477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6431.785112 s ] [ CPU TIME: 345824.886565 s ] <<<<< ..
Read n_states_diag
N_det 41943040
N_det_generators 41932448
N_det_selectors 41932448
pt2_e0_denominator -350.323714595215
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 19.250694 GB ] [ VIRT MEM : 33.002800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6431.796497 s ] [ CPU TIME: 345443.559260 s ] <<<<< ..
Read n_states_diag
N_det 41943040
N_det_generators 41932448
N_det_selectors 41932448
pt2_e0_denominator -350.323714595215
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 19.281513 GB ] [ VIRT MEM : 33.050709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6432.005301 s ] [ CPU TIME: 342150.460694 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique beta determinants 3027048
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
* Number of unique alpha determinants 3060083
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 30.401657 GB ] [ VIRT MEM : 38.230301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6565.197711 s ] [ CPU TIME: 353946.067408 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.402142 GB ] [ VIRT MEM : 38.230301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6565.339714 s ] [ CPU TIME: 353956.241083 s ] <<<<< ..
* Number of selectors 41932448
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 30.398140 GB ] [ VIRT MEM : 38.231400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6567.857006 s ] [ CPU TIME: 353951.257551 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.398849 GB ] [ VIRT MEM : 38.231400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6568.006120 s ] [ CPU TIME: 353960.534023 s ] <<<<< ..
* Number of selectors 41932448
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 30.393566 GB ] [ VIRT MEM : 38.228268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6570.292130 s ] [ CPU TIME: 352995.758330 s ] <<<<< ..
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 30.379036 GB ] [ VIRT MEM : 38.210854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6570.262834 s ] [ CPU TIME: 354270.794577 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.394299 GB ] [ VIRT MEM : 38.228268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6570.425893 s ] [ CPU TIME: 353005.314853 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.379276 GB ] [ VIRT MEM : 38.210854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6570.392756 s ] [ CPU TIME: 354280.020017 s ] <<<<< ..
* Number of selectors 41932448
* Number of selectors 41932448
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 30.386360 GB ] [ VIRT MEM : 38.215324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6570.731961 s ] [ CPU TIME: 355418.056941 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.386845 GB ] [ VIRT MEM : 38.215324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6570.864159 s ] [ CPU TIME: 355427.511529 s ] <<<<< ..
* Number of selectors 41932448
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 30.384342 GB ] [ VIRT MEM : 38.209106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6571.343133 s ] [ CPU TIME: 355844.475889 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.385071 GB ] [ VIRT MEM : 38.209106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6571.470612 s ] [ CPU TIME: 355853.582041 s ] <<<<< ..
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 30.399723 GB ] [ VIRT MEM : 38.238869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6571.550939 s ] [ CPU TIME: 355718.188594 s ] <<<<< ..
* Number of selectors 41932448
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 30.407356 GB ] [ VIRT MEM : 38.239834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6571.593904 s ] [ CPU TIME: 352171.127387 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.400448 GB ] [ VIRT MEM : 38.238869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6571.683052 s ] [ CPU TIME: 355727.643481 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.407829 GB ] [ VIRT MEM : 38.239834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6571.725375 s ] [ CPU TIME: 352180.526768 s ] <<<<< ..
* Number of selectors 41932448
* Number of selectors 41932448
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 30.386753 GB ] [ VIRT MEM : 38.210041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6572.194517 s ] [ CPU TIME: 355561.796709 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.387238 GB ] [ VIRT MEM : 38.210041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6572.341923 s ] [ CPU TIME: 355572.198679 s ] <<<<< ..
* Number of selectors 41932448
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
davidson.00000006
davidson.00000006
davidson.00000006
davidson.00000006
davidson.00000006
davidson.00000006
davidson.00000006
davidson.00000006
davidson.00000006
* Broadcast time 37.59365701675415
* Broadcast time 37.59365916252136
* Broadcast time 37.59369516372681
* Broadcast time 37.59367084503174
* Broadcast time 37.59362006187439
* Broadcast time 37.59369516372681
.. >>>>> [ RES MEM : 27.741962 GB ] [ VIRT MEM : 32.778412 GB ] <<<<< ..
.. >>>>> [ RES MEM : 27.419331 GB ] [ VIRT MEM : 32.293934 GB ] <<<<< ..
.. >>>>> [ RES MEM : 27.461239 GB ] [ VIRT MEM : 32.304195 GB ] <<<<< ..
.. >>>>> [ RES MEM : 28.045929 GB ] [ VIRT MEM : 32.777481 GB ] <<<<< ..
.. >>>>> [ RES MEM : 27.815639 GB ] [ VIRT MEM : 32.557831 GB ] <<<<< ..
.. >>>>> [ RES MEM : 27.810226 GB ] [ VIRT MEM : 32.719769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10804.804911 s ] [ CPU TIME: 596452.621646 s ] <<<<< ..
.. >>>>> [ WALL TIME: 10804.785512 s ] [ CPU TIME: 596559.562156 s ] <<<<< ..
.. >>>>> [ WALL TIME: 10804.795594 s ] [ CPU TIME: 595091.982653 s ] <<<<< ..
.. >>>>> [ WALL TIME: 10804.796390 s ] [ CPU TIME: 594266.258296 s ] <<<<< ..
.. >>>>> [ WALL TIME: 10804.669785 s ] [ CPU TIME: 595072.893815 s ] <<<<< ..
.. >>>>> [ WALL TIME: 10804.774257 s ] [ CPU TIME: 593402.028029 s ] <<<<< ..
Read n_states_diag
Read n_states_diag
Read n_states_diag
Read n_states_diag
Read n_states_diag
Read n_states_diag
* Broadcast time 37.59852695465088
.. >>>>> [ RES MEM : 27.970852 GB ] [ VIRT MEM : 32.786667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10804.677006 s ] [ CPU TIME: 595356.448551 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.20020103454590
.. >>>>> [ RES MEM : 26.701660 GB ] [ VIRT MEM : 31.491482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10805.403909 s ] [ CPU TIME: 596758.280166 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.34667015075684
.. >>>>> [ RES MEM : 25.623642 GB ] [ VIRT MEM : 30.367451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10805.529724 s ] [ CPU TIME: 597095.882316 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000007
davidson.00000007
davidson.00000007
davidson.00000007
davidson.00000007
davidson.00000007
davidson.00000007
davidson.00000007
davidson.00000007
* Broadcast time 38.66968894004822
.. >>>>> [ RES MEM : 34.049625 GB ] [ VIRT MEM : 44.401318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18203.387901 s ] [ CPU TIME: 1080767.585045 s ] <<<<< ..
Read n_states_diag
* Broadcast time 39.01318407058716
* Broadcast time 39.02228784561157
.. >>>>> [ RES MEM : 34.000046 GB ] [ VIRT MEM : 44.321537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18203.812917 s ] [ CPU TIME: 1086373.855064 s ] <<<<< ..
Read n_states_diag
* Broadcast time 39.02322387695312
.. >>>>> [ RES MEM : 33.862549 GB ] [ VIRT MEM : 44.237717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18203.841138 s ] [ CPU TIME: 1087914.538042 s ] <<<<< ..
Read n_states_diag
* Broadcast time 39.00267696380615
.. >>>>> [ RES MEM : 33.880245 GB ] [ VIRT MEM : 44.306709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18203.851196 s ] [ CPU TIME: 1083359.777935 s ] <<<<< ..
Read n_states_diag
* Broadcast time 39.00294685363770
* Broadcast time 39.01134991645813
.. >>>>> [ RES MEM : 33.811058 GB ] [ VIRT MEM : 44.268944 GB ] <<<<< ..
.. >>>>> [ RES MEM : 34.072586 GB ] [ VIRT MEM : 44.394276 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.746120 GB ] [ VIRT MEM : 44.218613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18203.846664 s ] [ CPU TIME: 1083460.591486 s ] <<<<< ..
.. >>>>> [ WALL TIME: 18203.858254 s ] [ CPU TIME: 1081133.077649 s ] <<<<< ..
.. >>>>> [ WALL TIME: 18203.835085 s ] [ CPU TIME: 1083186.418867 s ] <<<<< ..
Read n_states_diag
Read n_states_diag
Read n_states_diag
* Broadcast time 39.28463697433472
.. >>>>> [ RES MEM : 33.645500 GB ] [ VIRT MEM : 44.269852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18204.109085 s ] [ CPU TIME: 1081379.883676 s ] <<<<< ..
Read n_states_diag
* Broadcast time 39.49314904212952
.. >>>>> [ RES MEM : 33.884430 GB ] [ VIRT MEM : 44.308865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18204.197410 s ] [ CPU TIME: 1083844.868111 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000008
davidson.00000008
davidson.00000008
davidson.00000008
davidson.00000008
davidson.00000008
davidson.00000008
davidson.00000008
davidson.00000008
* Broadcast time 38.60245800018311
.. >>>>> [ RES MEM : 34.048519 GB ] [ VIRT MEM : 44.401058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25577.769444 s ] [ CPU TIME: 1570943.748914 s ] <<<<< ..
Read n_states_diag
* Broadcast time 39.10542011260986
* Broadcast time 39.08998394012451
* Broadcast time 39.09007096290588
* Broadcast time 39.09417390823364
.. >>>>> [ RES MEM : 33.818264 GB ] [ VIRT MEM : 44.280788 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.884296 GB ] [ VIRT MEM : 44.316841 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.899544 GB ] [ VIRT MEM : 44.332520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25578.248047 s ] [ CPU TIME: 1573505.206761 s ] <<<<< ..
.. >>>>> [ WALL TIME: 25578.260466 s ] [ CPU TIME: 1569501.053857 s ] <<<<< ..
.. >>>>> [ WALL TIME: 25578.137444 s ] [ CPU TIME: 1571596.246415 s ] <<<<< ..
Read n_states_diag
Read n_states_diag
Read n_states_diag
.. >>>>> [ RES MEM : 33.863644 GB ] [ VIRT MEM : 44.239605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25578.277572 s ] [ CPU TIME: 1574883.138077 s ] <<<<< ..
Read n_states_diag
* Broadcast time 39.14397501945496
* Broadcast time 39.14384007453918
.. >>>>> [ RES MEM : 33.644550 GB ] [ VIRT MEM : 44.269852 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.758862 GB ] [ VIRT MEM : 44.235126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25578.289947 s ] [ CPU TIME: 1567971.124078 s ] <<<<< ..
.. >>>>> [ WALL TIME: 25578.260230 s ] [ CPU TIME: 1572028.437184 s ] <<<<< ..
Read n_states_diag
Read n_states_diag
* Broadcast time 39.41309690475464
.. >>>>> [ RES MEM : 34.078045 GB ] [ VIRT MEM : 44.401253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25578.586653 s ] [ CPU TIME: 1567711.585263 s ] <<<<< ..
Read n_states_diag
* Broadcast time 39.66214609146118
.. >>>>> [ RES MEM : 34.033283 GB ] [ VIRT MEM : 44.376083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25578.849448 s ] [ CPU TIME: 1575777.582480 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000009
davidson.00000009
davidson.00000009
davidson.00000009
davidson.00000009
davidson.00000009
davidson.00000009
davidson.00000009
davidson.00000009
* Broadcast time 37.12413406372070
.. >>>>> [ RES MEM : 33.897316 GB ] [ VIRT MEM : 44.331532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32970.794560 s ] [ CPU TIME: 2061057.486538 s ] <<<<< ..
Read n_states_diag
* Broadcast time 37.23574781417847
* Broadcast time 37.23647999763489
* Broadcast time 37.25122499465942
.. >>>>> [ RES MEM : 34.077526 GB ] [ VIRT MEM : 44.401253 GB ] <<<<< ..
.. >>>>> [ RES MEM : 34.027935 GB ] [ VIRT MEM : 44.372349 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.760307 GB ] [ VIRT MEM : 44.235126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32971.010388 s ] [ CPU TIME: 2056737.068979 s ] <<<<< ..
.. >>>>> [ WALL TIME: 32970.993167 s ] [ CPU TIME: 2062971.057531 s ] <<<<< ..
.. >>>>> [ WALL TIME: 32970.988523 s ] [ CPU TIME: 2060143.242970 s ] <<<<< ..
Read n_states_diag
Read n_states_diag
Read n_states_diag
* Broadcast time 37.50174713134766
* Broadcast time 37.50633406639099
.. >>>>> [ RES MEM : 33.645027 GB ] [ VIRT MEM : 44.269852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32971.282213 s ] [ CPU TIME: 2055737.082817 s ] <<<<< ..
.. >>>>> [ RES MEM : 33.883392 GB ] [ VIRT MEM : 44.313175 GB ] <<<<< ..
Read n_states_diag
.. >>>>> [ WALL TIME: 32971.276778 s ] [ CPU TIME: 2058086.420921 s ] <<<<< ..
Read n_states_diag
* Broadcast time 37.87103509902954
.. >>>>> [ RES MEM : 33.864716 GB ] [ VIRT MEM : 44.239605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32971.645086 s ] [ CPU TIME: 2062083.308466 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.60334300994873
.. >>>>> [ RES MEM : 34.048740 GB ] [ VIRT MEM : 44.401058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32972.321520 s ] [ CPU TIME: 2061096.420251 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.76318216323853
.. >>>>> [ RES MEM : 33.817444 GB ] [ VIRT MEM : 44.280788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32972.597417 s ] [ CPU TIME: 2061234.840356 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000010
davidson.00000010
davidson.00000010
davidson.00000010
davidson.00000010
davidson.00000010
davidson.00000010
davidson.00000010
davidson.00000010
* Broadcast time 37.91903495788574
.. >>>>> [ RES MEM : 33.759102 GB ] [ VIRT MEM : 44.235126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40359.344716 s ] [ CPU TIME: 2548438.708326 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.03983783721924
* Broadcast time 38.02638721466064
* Broadcast time 38.03923511505127
.. >>>>> [ RES MEM : 33.643864 GB ] [ VIRT MEM : 44.269852 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.881561 GB ] [ VIRT MEM : 44.313869 GB ] <<<<< ..
.. >>>>> [ RES MEM : 34.039974 GB ] [ VIRT MEM : 44.393040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40359.458478 s ] [ CPU TIME: 2541811.169082 s ] <<<<< ..
.. >>>>> [ WALL TIME: 40359.450385 s ] [ CPU TIME: 2544667.112857 s ] <<<<< ..
.. >>>>> [ WALL TIME: 40359.325003 s ] [ CPU TIME: 2550282.812349 s ] <<<<< ..
Read n_states_diag
Read n_states_diag
Read n_states_diag
* Broadcast time 38.01265096664429
* Broadcast time 38.01257395744324
* Broadcast time 38.01212310791016
.. >>>>> [ RES MEM : 33.812916 GB ] [ VIRT MEM : 44.276276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40359.464929 s ] [ CPU TIME: 2547578.376416 s ] <<<<< ..
.. >>>>> [ RES MEM : 33.863911 GB ] [ VIRT MEM : 44.239605 GB ] <<<<< ..
Read n_states_diag
.. >>>>> [ WALL TIME: 40359.477074 s ] [ CPU TIME: 2548879.896444 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 34.076950 GB ] [ VIRT MEM : 44.400265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40359.563824 s ] [ CPU TIME: 2538997.523993 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.35917496681213
.. >>>>> [ RES MEM : 34.028439 GB ] [ VIRT MEM : 44.372349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40359.790235 s ] [ CPU TIME: 2548135.996245 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.61265397071838
.. >>>>> [ RES MEM : 33.895744 GB ] [ VIRT MEM : 44.330544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40359.950956 s ] [ CPU TIME: 2548587.892111 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000011
davidson.00000011
davidson.00000011
davidson.00000011
davidson.00000011
davidson.00000011
davidson.00000011
davidson.00000011
davidson.00000011
* Broadcast time 36.79676413536072
.. >>>>> [ RES MEM : 34.041126 GB ] [ VIRT MEM : 44.393040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47791.277530 s ] [ CPU TIME: 3035782.184819 s ] <<<<< ..
Read n_states_diag
* Broadcast time 36.90600609779358
* Broadcast time 36.90595102310181
* Broadcast time 36.88533091545105
.. >>>>> [ RES MEM : 34.077057 GB ] [ VIRT MEM : 44.400265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47791.445559 s ] [ CPU TIME: 3028805.198413 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.863991 GB ] [ VIRT MEM : 44.239605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47791.445951 s ] [ CPU TIME: 3033873.955224 s ] <<<<< ..
Read n_states_diag
* Broadcast time 36.88249611854553
* Broadcast time 36.89469790458679
.. >>>>> [ RES MEM : 33.882843 GB ] [ VIRT MEM : 44.313869 GB ] <<<<< ..
* Broadcast time 36.91769599914551
.. >>>>> [ WALL TIME: 47791.470881 s ] [ CPU TIME: 3033473.572584 s ] <<<<< ..
.. >>>>> [ RES MEM : 33.761261 GB ] [ VIRT MEM : 44.235126 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.897102 GB ] [ VIRT MEM : 44.330544 GB ] <<<<< ..
Read n_states_diag
.. >>>>> [ WALL TIME: 47791.450843 s ] [ CPU TIME: 3034866.716525 s ] <<<<< ..
.. >>>>> [ WALL TIME: 47791.347908 s ] [ CPU TIME: 3034078.074678 s ] <<<<< ..
Read n_states_diag
Read n_states_diag
.. >>>>> [ RES MEM : 33.998711 GB ] [ VIRT MEM : 44.342594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47791.464191 s ] [ CPU TIME: 3030963.080933 s ] <<<<< ..
Read n_states_diag
* Broadcast time 37.13124799728394
.. >>>>> [ RES MEM : 33.644524 GB ] [ VIRT MEM : 44.269852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47791.690201 s ] [ CPU TIME: 3030969.177351 s ] <<<<< ..
Read n_states_diag
* Broadcast time 37.35994815826416
.. >>>>> [ RES MEM : 33.813049 GB ] [ VIRT MEM : 44.276276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47791.912369 s ] [ CPU TIME: 3035711.858314 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000012
davidson.00000012
davidson.00000012
davidson.00000012
davidson.00000012
davidson.00000012
davidson.00000012
davidson.00000012
davidson.00000012
* Broadcast time 40.73329281806946
* Broadcast time 40.73225212097168
* Broadcast time 40.72870087623596
* Broadcast time 40.73344898223877
* Broadcast time 40.73355603218079
* Broadcast time 40.72740793228149
* Broadcast time 40.71137309074402
.. >>>>> [ RES MEM : 33.813637 GB ] [ VIRT MEM : 44.276276 GB ] <<<<< ..
.. >>>>> [ RES MEM : 34.077335 GB ] [ VIRT MEM : 44.400265 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.863308 GB ] [ VIRT MEM : 44.239605 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.760284 GB ] [ VIRT MEM : 44.235126 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.896748 GB ] [ VIRT MEM : 44.330544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55242.216580 s ] [ CPU TIME: 3519876.477779 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.643333 GB ] [ VIRT MEM : 44.269852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55242.328428 s ] [ CPU TIME: 3523139.776082 s ] <<<<< ..
.. >>>>> [ WALL TIME: 55242.341064 s ] [ CPU TIME: 3516383.762258 s ] <<<<< ..
.. >>>>> [ WALL TIME: 55242.341330 s ] [ CPU TIME: 3519606.052640 s ] <<<<< ..
.. >>>>> [ WALL TIME: 55242.318721 s ] [ CPU TIME: 3521794.847970 s ] <<<<< ..
.. >>>>> [ WALL TIME: 55242.347695 s ] [ CPU TIME: 3519647.430403 s ] <<<<< ..
Read n_states_diag
Read n_states_diag
Read n_states_diag
Read n_states_diag
Read n_states_diag
.. >>>>> [ RES MEM : 33.880074 GB ] [ VIRT MEM : 44.313869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55242.352776 s ] [ CPU TIME: 3519400.621547 s ] <<<<< ..
Read n_states_diag
* Broadcast time 41.16393494606018
.. >>>>> [ RES MEM : 34.039341 GB ] [ VIRT MEM : 44.393040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55242.607952 s ] [ CPU TIME: 3521845.578504 s ] <<<<< ..
Read n_states_diag
* Broadcast time 41.38200402259827
.. >>>>> [ RES MEM : 33.997944 GB ] [ VIRT MEM : 44.341606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55242.960390 s ] [ CPU TIME: 3522600.645620 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000013
davidson.00000013
davidson.00000013
davidson.00000013
davidson.00000013
davidson.00000013
davidson.00000013
davidson.00000013
davidson.00000013
* Broadcast time 37.63558006286621
* Broadcast time 37.63515591621399
* Broadcast time 37.64423489570618
* Broadcast time 37.63532996177673
* Broadcast time 37.62337994575500
* Broadcast time 37.61675405502319
* Broadcast time 37.61638116836548
.. >>>>> [ RES MEM : 33.997337 GB ] [ VIRT MEM : 44.341606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62757.551477 s ] [ CPU TIME: 4008225.756983 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.813343 GB ] [ VIRT MEM : 44.276276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62757.565350 s ] [ CPU TIME: 4006996.413770 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.879990 GB ] [ VIRT MEM : 44.313869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62757.575850 s ] [ CPU TIME: 4001522.050363 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 34.076767 GB ] [ VIRT MEM : 44.400265 GB ] <<<<< ..
.. >>>>> [ RES MEM : 34.040596 GB ] [ VIRT MEM : 44.392052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62757.450322 s ] [ CPU TIME: 4009138.934979 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.757565 GB ] [ VIRT MEM : 44.235126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62757.577970 s ] [ CPU TIME: 4002338.964631 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ WALL TIME: 62757.556283 s ] [ CPU TIME: 4012557.822215 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.864632 GB ] [ VIRT MEM : 44.239605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62757.578333 s ] [ CPU TIME: 4005522.426714 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.19261384010315
.. >>>>> [ RES MEM : 33.895954 GB ] [ VIRT MEM : 44.330544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62757.916537 s ] [ CPU TIME: 4007726.060649 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.44020009040833
.. >>>>> [ RES MEM : 33.643524 GB ] [ VIRT MEM : 44.269852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62758.336161 s ] [ CPU TIME: 4005436.457190 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000014
davidson.00000014
davidson.00000014
davidson.00000014
davidson.00000014
davidson.00000014
davidson.00000014
davidson.00000014
davidson.00000014
* Broadcast time 39.41067409515381
.. >>>>> [ RES MEM : 33.895744 GB ] [ VIRT MEM : 44.330544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70275.064753 s ] [ CPU TIME: 4495030.206640 s ] <<<<< ..
Read n_states_diag
* Broadcast time 39.67085599899292
.. >>>>> [ RES MEM : 33.811317 GB ] [ VIRT MEM : 44.276276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70275.399464 s ] [ CPU TIME: 4495499.117854 s ] <<<<< ..
Read n_states_diag
* Broadcast time 39.94360184669495
* Broadcast time 39.94373607635498
* Broadcast time 39.93854904174805
.. >>>>> [ RES MEM : 33.995193 GB ] [ VIRT MEM : 44.339214 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.863209 GB ] [ VIRT MEM : 44.239605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70275.653629 s ] [ CPU TIME: 4495656.394822 s ] <<<<< ..
.. >>>>> [ WALL TIME: 70275.671312 s ] [ CPU TIME: 4491552.482582 s ] <<<<< ..
.. >>>>> [ RES MEM : 34.039406 GB ] [ VIRT MEM : 44.392052 GB ] <<<<< ..
Read n_states_diag
Read n_states_diag
.. >>>>> [ WALL TIME: 70275.543505 s ] [ CPU TIME: 4494114.542916 s ] <<<<< ..
Read n_states_diag
* Broadcast time 39.93831300735474
.. >>>>> [ RES MEM : 33.644585 GB ] [ VIRT MEM : 44.269852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70275.681428 s ] [ CPU TIME: 4493564.057745 s ] <<<<< ..
Read n_states_diag
* Broadcast time 40.11315202713013
.. >>>>> [ RES MEM : 33.880356 GB ] [ VIRT MEM : 44.313869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70275.852451 s ] [ CPU TIME: 4491043.293856 s ] <<<<< ..
Read n_states_diag
* Broadcast time 40.17735409736633
.. >>>>> [ RES MEM : 33.760521 GB ] [ VIRT MEM : 44.235126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70275.882368 s ] [ CPU TIME: 4499737.771906 s ] <<<<< ..
Read n_states_diag
* Broadcast time 40.39241600036621
.. >>>>> [ RES MEM : 34.076077 GB ] [ VIRT MEM : 44.397797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70276.119720 s ] [ CPU TIME: 4487613.987698 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000015
davidson.00000015
davidson.00000015
davidson.00000015
davidson.00000015
davidson.00000015
davidson.00000015
davidson.00000015
davidson.00000015
* Broadcast time 37.95666694641113
.. >>>>> [ RES MEM : 33.895828 GB ] [ VIRT MEM : 44.330544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77712.986828 s ] [ CPU TIME: 4981302.221028 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.03364300727844
* Broadcast time 38.03176403045654
* Broadcast time 38.03334808349609
* Broadcast time 38.00601601600647
* Broadcast time 38.00791501998901
* Broadcast time 38.00590705871582
.. >>>>> [ RES MEM : 33.625931 GB ] [ VIRT MEM : 44.249409 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.882313 GB ] [ VIRT MEM : 44.313869 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.760036 GB ] [ VIRT MEM : 44.235126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77713.166593 s ] [ CPU TIME: 4977458.220691 s ] <<<<< ..
.. >>>>> [ RES MEM : 33.812325 GB ] [ VIRT MEM : 44.276276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77713.159241 s ] [ CPU TIME: 4976130.908654 s ] <<<<< ..
.. >>>>> [ RES MEM : 34.076176 GB ] [ VIRT MEM : 44.400265 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.865192 GB ] [ VIRT MEM : 44.239605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77713.137796 s ] [ CPU TIME: 4984878.458446 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ WALL TIME: 77713.151682 s ] [ CPU TIME: 4977562.992148 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ WALL TIME: 77713.162818 s ] [ CPU TIME: 4976781.173277 s ] <<<<< ..
.. >>>>> [ WALL TIME: 77713.163882 s ] [ CPU TIME: 4980842.592661 s ] <<<<< ..
Read n_states_diag
Read n_states_diag
Read n_states_diag
Read n_states_diag
* Broadcast time 38.19479393959045
.. >>>>> [ RES MEM : 34.039795 GB ] [ VIRT MEM : 44.392052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77713.220490 s ] [ CPU TIME: 4981768.005528 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.43542289733887
.. >>>>> [ RES MEM : 33.995190 GB ] [ VIRT MEM : 44.339214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77713.562672 s ] [ CPU TIME: 4981990.394112 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000016
davidson.00000016
davidson.00000016
davidson.00000016
davidson.00000016
davidson.00000016
davidson.00000016
davidson.00000016
davidson.00000016
* Broadcast time 38.46263909339905
* Broadcast time 38.46224689483643
* Broadcast time 38.46295499801636
* Broadcast time 38.46283292770386
* Broadcast time 38.46231889724731
* Broadcast time 38.43267011642456
* Broadcast time 38.43833017349243
.. >>>>> [ RES MEM : 33.622894 GB ] [ VIRT MEM : 44.249409 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.995201 GB ] [ VIRT MEM : 44.339214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85172.495467 s ] [ CPU TIME: 5470759.122367 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.863518 GB ] [ VIRT MEM : 44.239605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85172.512576 s ] [ CPU TIME: 5469641.823121 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 34.039970 GB ] [ VIRT MEM : 44.392052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85172.385151 s ] [ CPU TIME: 5467725.787401 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.758781 GB ] [ VIRT MEM : 44.233162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85172.519069 s ] [ CPU TIME: 5462562.619087 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.881866 GB ] [ VIRT MEM : 44.313869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85172.490048 s ] [ CPU TIME: 5475485.973642 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 33.894917 GB ] [ VIRT MEM : 44.330544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85172.387719 s ] [ CPU TIME: 5466496.981038 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ WALL TIME: 85172.511207 s ] [ CPU TIME: 5463042.756112 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.79876112937927
.. >>>>> [ RES MEM : 33.814697 GB ] [ VIRT MEM : 44.276276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85172.827176 s ] [ CPU TIME: 5466044.081503 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.90464115142822
.. >>>>> [ RES MEM : 34.076145 GB ] [ VIRT MEM : 44.400265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85172.926956 s ] [ CPU TIME: 5462917.000685 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
davidson.00000017
davidson.00000017
davidson.00000017
davidson.00000017
davidson.00000017
davidson.00000017
davidson.00000017
davidson.00000017
davidson.00000017
* Broadcast time 38.56474900245667
.. >>>>> [ RES MEM : 33.880329 GB ] [ VIRT MEM : 44.313869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92708.936057 s ] [ CPU TIME: 5949960.482067 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.72102999687195
* Broadcast time 38.72179388999939
* Broadcast time 38.72118186950684
* Broadcast time 38.73065900802612
.. >>>>> [ RES MEM : 33.811993 GB ] [ VIRT MEM : 44.275288 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.624157 GB ] [ VIRT MEM : 44.249409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92709.044652 s ] [ CPU TIME: 5955832.181657 s ] <<<<< ..
.. >>>>> [ RES MEM : 34.073055 GB ] [ VIRT MEM : 44.395134 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.996231 GB ] [ VIRT MEM : 44.339214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92709.062998 s ] [ CPU TIME: 5951359.178742 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ WALL TIME: 92709.055883 s ] [ CPU TIME: 5948232.107462 s ] <<<<< ..
.. >>>>> [ WALL TIME: 92709.039489 s ] [ CPU TIME: 5957166.283424 s ] <<<<< ..
Read n_states_diag
Read n_states_diag
Read n_states_diag
* Broadcast time 38.70741105079651
* Broadcast time 38.70753788948059
.. >>>>> [ RES MEM : 33.863941 GB ] [ VIRT MEM : 44.239605 GB ] <<<<< ..
.. >>>>> [ RES MEM : 33.896675 GB ] [ VIRT MEM : 44.330544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92709.107298 s ] [ CPU TIME: 5952202.001923 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ WALL TIME: 92708.982903 s ] [ CPU TIME: 5954238.566951 s ] <<<<< ..
Read n_states_diag
* Broadcast time 38.96635007858276
.. >>>>> [ RES MEM : 33.757099 GB ] [ VIRT MEM : 44.233162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92709.271206 s ] [ CPU TIME: 5963168.328722 s ] <<<<< ..
Read n_states_diag
* Broadcast time 39.17265415191650
.. >>>>> [ RES MEM : 34.040009 GB ] [ VIRT MEM : 44.392052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92709.371334 s ] [ CPU TIME: 5951261.841781 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
pt2.00000018
pt2.00000018
pt2.00000018
pt2.00000018
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Using pt2-matching weight in selection
Using pt2-matching weight in selection
pt2.00000018
pt2.00000018
pt2.00000018
pt2.00000018
pt2.00000018
# PT2 weight 1.000000
# Total weight 1.000000
# PT2 weight 1.000000
# Total weight 1.000000
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 36.155487 GB ] [ VIRT MEM : 46.619038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101311.916893 s ] [ CPU TIME: 6444605.831477 s ] <<<<< ..
* Number of generators 83867829
.. >>>>> [ RES MEM : 36.155487 GB ] [ VIRT MEM : 46.619038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101312.168522 s ] [ CPU TIME: 6444606.004475 s ] <<<<< ..
* Number of selectors 83867829
* Broadcast time 44.15520906448364
.. >>>>> [ RES MEM : 36.339294 GB ] [ VIRT MEM : 46.682964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101313.047812 s ] [ CPU TIME: 6443956.751331 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.379917 GB ] [ VIRT MEM : 46.735802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101312.949629 s ] [ CPU TIME: 6437690.619343 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.099411 GB ] [ VIRT MEM : 46.576912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101313.056672 s ] [ CPU TIME: 6451847.884939 s ] <<<<< ..
* Number of generators 83867829
.. >>>>> [ RES MEM : 36.339294 GB ] [ VIRT MEM : 46.682964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101313.230778 s ] [ CPU TIME: 6443956.923641 s ] <<<<< ..
* Number of generators 83867829
.. >>>>> [ RES MEM : 36.099411 GB ] [ VIRT MEM : 46.576912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101313.232277 s ] [ CPU TIME: 6451848.058434 s ] <<<<< ..
* Number of generators 83867829
.. >>>>> [ RES MEM : 36.379917 GB ] [ VIRT MEM : 46.735802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101313.145733 s ] [ CPU TIME: 6437690.797041 s ] <<<<< ..
.. >>>>> [ RES MEM : 35.965714 GB ] [ VIRT MEM : 46.593159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101313.299748 s ] [ CPU TIME: 6442298.279513 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.239292 GB ] [ VIRT MEM : 46.674294 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101313.211293 s ] [ CPU TIME: 6443326.747607 s ] <<<<< ..
* Number of selectors 83867829
* Broadcast time 45.18282008171082
* Number of selectors 83867829
* Broadcast time 44.72450208663940
* Number of selectors 83867829
.. >>>>> [ RES MEM : 36.219769 GB ] [ VIRT MEM : 46.653244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101313.450187 s ] [ CPU TIME: 6434596.756822 s ] <<<<< ..
* Broadcast time 44.74468111991882
* Number of generators 83867829
.. >>>>> [ RES MEM : 35.965714 GB ] [ VIRT MEM : 46.593159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101313.486308 s ] [ CPU TIME: 6442298.453300 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.412891 GB ] [ VIRT MEM : 46.738884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101313.503985 s ] [ CPU TIME: 6436800.908029 s ] <<<<< ..
* Number of generators 83867829
.. >>>>> [ RES MEM : 36.239292 GB ] [ VIRT MEM : 46.674294 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101313.386669 s ] [ CPU TIME: 6443326.921539 s ] <<<<< ..
* Number of generators 83867829
.. >>>>> [ RES MEM : 36.219769 GB ] [ VIRT MEM : 46.653244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101313.630015 s ] [ CPU TIME: 6434596.930468 s ] <<<<< ..
* Number of selectors 83867829
* Broadcast time 44.94698095321655
* Number of generators 83867829
.. >>>>> [ RES MEM : 36.208694 GB ] [ VIRT MEM : 46.583355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101313.679601 s ] [ CPU TIME: 6444363.174343 s ] <<<<< ..
* Number of selectors 83867829
.. >>>>> [ RES MEM : 36.412891 GB ] [ VIRT MEM : 46.738884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101313.688501 s ] [ CPU TIME: 6436801.081528 s ] <<<<< ..
* Broadcast time 44.97917008399963
* Number of selectors 83867829
* Broadcast time 45.10106396675110
* Number of generators 83867829
.. >>>>> [ RES MEM : 36.208694 GB ] [ VIRT MEM : 46.583355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101313.859053 s ] [ CPU TIME: 6444363.351929 s ] <<<<< ..
* Number of selectors 83867829
* Broadcast time 45.16520094871521
* Number of selectors 83867829
* Broadcast time 45.33842682838440
.. >>>>> [ RES MEM : 36.155701 GB ] [ VIRT MEM : 46.619038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101323.261711 s ] [ CPU TIME: 6444999.534905 s ] <<<<< ..
* Number of generators 83867829
.. >>>>> [ RES MEM : 36.380131 GB ] [ VIRT MEM : 46.735802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101324.163230 s ] [ CPU TIME: 6438079.569435 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.339504 GB ] [ VIRT MEM : 46.682964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101324.312564 s ] [ CPU TIME: 6444349.693826 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.099625 GB ] [ VIRT MEM : 46.576912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101324.395167 s ] [ CPU TIME: 6452252.539936 s ] <<<<< ..
* Number of generators 83867829
* Number of generators 83867829
* Number of generators 83867829
.. >>>>> [ RES MEM : 36.219982 GB ] [ VIRT MEM : 46.653244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101324.623446 s ] [ CPU TIME: 6434985.671337 s ] <<<<< ..
.. >>>>> [ RES MEM : 35.965923 GB ] [ VIRT MEM : 46.593159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101324.662345 s ] [ CPU TIME: 6442696.191096 s ] <<<<< ..
* Number of generators 83867829
* Number of generators 83867829
.. >>>>> [ RES MEM : 36.239506 GB ] [ VIRT MEM : 46.674294 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101324.806084 s ] [ CPU TIME: 6443719.463732 s ] <<<<< ..
* Number of generators 83867829
.. >>>>> [ RES MEM : 36.413105 GB ] [ VIRT MEM : 46.738884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101325.103705 s ] [ CPU TIME: 6437192.303107 s ] <<<<< ..
* Number of generators 83867829
.. >>>>> [ RES MEM : 36.208904 GB ] [ VIRT MEM : 46.583355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101325.405056 s ] [ CPU TIME: 6444759.115037 s ] <<<<< ..
* Number of generators 83867829
* Number of comb teeth 100
* Number of comb teeth 100
* Number of comb teeth 100
* Number of comb teeth 100
* Number of comb teeth 100
* Number of comb teeth 100
* Number of comb teeth 100
* Number of comb teeth 100
* Number of comb teeth 100
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
* pt2_n_tasks_max 638
N_det 83886080
N_det_generators 83867829
N_det_selectors 83867829
pt2_e0_denominator -350.332874228787
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.780117 GB ] [ VIRT MEM : 52.243549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101335.869066 s ] [ CPU TIME: 6445013.014221 s ] <<<<< ..
Read n_states_diag
N_det 83886080
N_det_generators 83867829
N_det_selectors 83867829
pt2_e0_denominator -350.332874228787
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 42.005836 GB ] [ VIRT MEM : 52.360313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101336.687096 s ] [ CPU TIME: 6438092.199576 s ] <<<<< ..
Read n_states_diag
N_det 83886080
N_det_generators 83867829
N_det_selectors 83867829
pt2_e0_denominator -350.332874228787
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.725513 GB ] [ VIRT MEM : 52.201424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101336.870631 s ] [ CPU TIME: 6452265.120549 s ] <<<<< ..
Read n_states_diag
N_det 83886080
N_det_generators 83867829
N_det_selectors 83867829
pt2_e0_denominator -350.332874228787
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.963997 GB ] [ VIRT MEM : 52.307476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101336.910011 s ] [ CPU TIME: 6444362.404833 s ] <<<<< ..
Read n_states_diag
N_det 83886080
N_det_generators 83867829
N_det_selectors 83867829
pt2_e0_denominator -350.332874228787
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.845192 GB ] [ VIRT MEM : 52.277756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101337.089500 s ] [ CPU TIME: 6434998.251477 s ] <<<<< ..
Read n_states_diag
N_det 83886080
N_det_generators 83867829
N_det_selectors 83867829
pt2_e0_denominator -350.332874228787
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.590866 GB ] [ VIRT MEM : 52.217670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101337.270286 s ] [ CPU TIME: 6442708.934647 s ] <<<<< ..
Read n_states_diag
N_det 83886080
N_det_generators 83867829
N_det_selectors 83867829
pt2_e0_denominator -350.332874228787
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.865154 GB ] [ VIRT MEM : 52.298805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101337.325242 s ] [ CPU TIME: 6443732.089097 s ] <<<<< ..
Read n_states_diag
N_det 83886080
N_det_generators 83867829
N_det_selectors 83867829
pt2_e0_denominator -350.332874228787
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 42.038548 GB ] [ VIRT MEM : 52.363396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101337.640099 s ] [ CPU TIME: 6437204.942531 s ] <<<<< ..
Read n_states_diag
N_det 83886080
N_det_generators 83867829
N_det_selectors 83867829
pt2_e0_denominator -350.332874228787
pt2_stoch_istate 1
state_average_weight 1.00000000000000
Number of threads 72
Running PT2
.. >>>>> [ RES MEM : 41.833794 GB ] [ VIRT MEM : 52.207867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101337.976559 s ] [ CPU TIME: 6444771.805903 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique beta determinants 4484452
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
* Number of unique alpha determinants 4582532
.. >>>>> [ RES MEM : 50.894478 GB ] [ VIRT MEM : 55.793095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101620.782266 s ] [ CPU TIME: 6472638.800491 s ] <<<<< ..
* Number of selectors 83867829
.. >>>>> [ RES MEM : 50.996296 GB ] [ VIRT MEM : 55.797577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101622.021371 s ] [ CPU TIME: 6465158.001654 s ] <<<<< ..
* Number of selectors 83867829
.. >>>>> [ RES MEM : 51.196453 GB ] [ VIRT MEM : 55.938797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101632.576049 s ] [ CPU TIME: 6458372.710777 s ] <<<<< ..
* Number of selectors 83867829
.. >>>>> [ RES MEM : 51.020992 GB ] [ VIRT MEM : 55.874298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101633.463244 s ] [ CPU TIME: 6464988.705840 s ] <<<<< ..
* Number of selectors 83867829
.. >>>>> [ RES MEM : 50.745705 GB ] [ VIRT MEM : 55.788139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101634.000573 s ] [ CPU TIME: 6464007.118930 s ] <<<<< ..
* Number of selectors 83867829
.. >>>>> [ RES MEM : 50.929558 GB ] [ VIRT MEM : 55.814018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101634.605450 s ] [ CPU TIME: 6466393.490107 s ] <<<<< ..
* Number of selectors 83867829
.. >>>>> [ RES MEM : 51.161594 GB ] [ VIRT MEM : 55.932854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101634.680379 s ] [ CPU TIME: 6459480.261678 s ] <<<<< ..
* Number of selectors 83867829
.. >>>>> [ RES MEM : 51.115971 GB ] [ VIRT MEM : 55.880524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101635.048906 s ] [ CPU TIME: 6465763.675567 s ] <<<<< ..
* Number of selectors 83867829
.. >>>>> [ RES MEM : 50.995998 GB ] [ VIRT MEM : 55.848225 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101635.778162 s ] [ CPU TIME: 6456437.011016 s ] <<<<< ..
* Number of selectors 83867829
0 : PT2 done
-------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
0 : PT2 done
-------
----------
davidson.00000019
davidson.00000019
davidson.00000019
davidson.00000019
davidson.00000019
davidson.00000019
davidson.00000019
davidson.00000019
davidson.00000019
* Broadcast time 78.06622505187988
.. >>>>> [ RES MEM : 48.368256 GB ] [ VIRT MEM : 52.300728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111128.220790 s ] [ CPU TIME: 6950337.891014 s ] <<<<< ..
Read n_states_diag
* Broadcast time 78.44267106056213
* Broadcast time 78.44293904304504
* Broadcast time 78.44287991523743
.. >>>>> [ RES MEM : 46.623657 GB ] [ VIRT MEM : 50.524506 GB ] <<<<< ..
.. >>>>> [ RES MEM : 48.832222 GB ] [ VIRT MEM : 52.774132 GB ] <<<<< ..
.. >>>>> [ RES MEM : 48.817707 GB ] [ VIRT MEM : 52.793251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111128.540579 s ] [ CPU TIME: 6939213.463740 s ] <<<<< ..
.. >>>>> [ WALL TIME: 111128.524854 s ] [ CPU TIME: 6948510.056170 s ] <<<<< ..
.. >>>>> [ WALL TIME: 111128.542992 s ] [ CPU TIME: 6949792.721772 s ] <<<<< ..
Read n_states_diag
Read n_states_diag
Read n_states_diag
* Broadcast time 78.44258785247803
* Broadcast time 78.44276118278503
* Broadcast time 78.44267988204956
.. >>>>> [ RES MEM : 46.056541 GB ] [ VIRT MEM : 49.987629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111128.526357 s ] [ CPU TIME: 6956984.337002 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 48.310120 GB ] [ VIRT MEM : 52.325539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111128.569045 s ] [ CPU TIME: 6946278.599432 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ RES MEM : 46.879559 GB ] [ VIRT MEM : 50.800617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111128.436940 s ] [ CPU TIME: 6947998.264640 s ] <<<<< ..
Read n_states_diag
* Broadcast time 78.49585914611816
.. >>>>> [ RES MEM : 46.812790 GB ] [ VIRT MEM : 50.722755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111128.593092 s ] [ CPU TIME: 6942176.384925 s ] <<<<< ..
Read n_states_diag
* Broadcast time 79.16304016113281
.. >>>>> [ RES MEM : 46.524467 GB ] [ VIRT MEM : 50.501427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111129.133697 s ] [ CPU TIME: 6941724.567827 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 6705403
* Number of unique beta determinants 6705403
* Number of unique beta determinants 6705403
* Number of unique beta determinants 6705403
* Number of unique beta determinants 6705403
* Number of unique beta determinants 6705403
* Number of unique beta determinants 6705403
* Number of unique beta determinants 6705403
* Number of unique beta determinants 6705403
* Number of unique alpha determinants 6707720
* Number of unique alpha determinants 6707720
* Number of unique alpha determinants 6707720
* Number of unique alpha determinants 6707720
* Number of unique alpha determinants 6707720
* Number of unique alpha determinants 6707720
* Number of unique alpha determinants 6707720
* Number of unique alpha determinants 6707720
* Number of unique alpha determinants 6707720
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
0 : Davidson done
----------
Stopped
Stopped
Stopped
Stopped
Stopped
Stopped
Stopped
Stopped
Stopped
Wall time: 39:27:26
Wall time: 39:27:26
Wall time: 39:27:26
Wall time: 39:27:26
Wall time: 39:27:26
Wall time: 39:27:26
Wall time: 39:27:26
Wall time: 39:27:26
Wall time: 39:27:26
Reference in New Issue View Git Blame Copy Permalink