1208 lines
77 KiB
Plaintext
1208 lines
77 KiB
Plaintext
Master : irene4013
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Slaves : irene4033,irene4127,irene5972,irene4015,irene4031,irene4030,irene4123,irene5973,irene4029,irene4043,irene4034,irene4357,irene4326,irene5771,irene5767,irene5252,irene5251,irene5761,irene5769
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Warning:
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Two-electron integrals were not saved to disk in a previous run.
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If the 4-index transformation takes time, you may consider
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killing this job and running
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qp_run four_idx_transform pyrazine_opt
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as a single-node job before re-submitting the current job.
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Date: 30/06/2021 04:33:48
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===============
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Quantum Package
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===============
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Git Commit: Merge branch 'master' into dev
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Git Date : Sat Jun 19 00:36:08 2021 +0200
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Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
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EZFIO Dir : pyrazine_opt
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Task server running : tcp://10.131.0.14:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015259 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000286 s ] [ CPU TIME: 0.041836 s ] <<<<< ..
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* mo_num 104
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MO map initialized: 14908530
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018833 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.045913 s ] [ CPU TIME: 0.269786 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019016 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.054342 s ] [ CPU TIME: 1.335729 s ] <<<<< ..
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* N_int 2
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019016 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.075801 s ] [ CPU TIME: 4.061893 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019016 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.091830 s ] [ CPU TIME: 6.099168 s ] <<<<< ..
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AO map initialized : 18638565
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.096324 s ] [ CPU TIME: 6.662728 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.097079 s ] [ CPU TIME: 6.758814 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019329 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.100809 s ] [ CPU TIME: 7.210728 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019329 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.101550 s ] [ CPU TIME: 7.304829 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.113433 s ] [ CPU TIME: 8.755494 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.118544 s ] [ CPU TIME: 9.358278 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.119854 s ] [ CPU TIME: 9.525076 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019604 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.130628 s ] [ CPU TIME: 10.883164 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022079 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.216610 s ] [ CPU TIME: 16.981535 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022312 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.219133 s ] [ CPU TIME: 17.307080 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022350 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.222707 s ] [ CPU TIME: 17.761749 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022358 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.226424 s ] [ CPU TIME: 18.233091 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022381 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.230538 s ] [ CPU TIME: 18.757820 s ] <<<<< ..
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Nuclear Coordinates (Angstroms)
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===============================
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================ ============ ============ ============ ============
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Atom Charge X Y Z
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================ ============ ============ ============ ============
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N 7.000000 -1.410893 0.000000 0.000000
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N 7.000000 1.410893 0.000000 0.000000
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C 6.000000 -0.695926 1.128146 0.000000
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C 6.000000 -0.695926 -1.128146 0.000000
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C 6.000000 0.695926 1.128146 0.000000
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C 6.000000 0.695926 -1.128146 0.000000
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H 1.000000 -1.244806 2.057184 0.000000
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H 1.000000 -1.244806 -2.057184 0.000000
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H 1.000000 1.244806 2.057184 0.000000
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H 1.000000 1.244806 -2.057184 0.000000
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0791 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 113.836784362793 MB
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Number of AO integrals : 9730229
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cpu time : 399.097870000000 s
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wall time : 3.39499998092651 s ( x 117.554601544087 )
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AO -> MO integrals transformation
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---------------------------------
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.160748 GB ] [ VIRT MEM : 8.990772 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.488241 s ] [ CPU TIME: 405.237168 s ] <<<<< ..
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Read mo_coef
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Buffers : 39.22267 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 1.085709 GB ] [ VIRT MEM : 12.277691 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.595981 s ] [ CPU TIME: 412.805485 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.085709 GB ] [ VIRT MEM : 12.277691 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.597010 s ] [ CPU TIME: 412.940235 s ] <<<<< ..
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6.363636 % in 3.38557696342468 s 270.623222351074 MB
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Molecular integrals provided:
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Size of MO map 270.623222351074 MB
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Number of MO integrals: 14908530
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cpu time : 397.643098000000 s
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wall time : 4.18278408050537 s ( x 95.0666088295803 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 0.789959 GB ] [ VIRT MEM : 9.644234 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.672216 s ] [ CPU TIME: 803.160537 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.789974 GB ] [ VIRT MEM : 9.644234 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.674466 s ] [ CPU TIME: 803.443567 s ] <<<<< ..
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* mo_label MCSCF
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* Number of determinants 41943040
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.789974 GB ] [ VIRT MEM : 9.644234 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.832686 s ] [ CPU TIME: 823.540808 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.789974 GB ] [ VIRT MEM : 9.644234 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.833413 s ] [ CPU TIME: 823.632996 s ] <<<<< ..
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* Dimension of the psi arrays 41943040
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Starting slaves
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 3.299530 GB ] [ VIRT MEM : 12.145218 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 172.973494 s ] [ CPU TIME: 2539.923259 s ] <<<<< ..
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Read psi_coef 41943040 1
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 3.924725 GB ] [ VIRT MEM : 12.771202 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 215.252713 s ] [ CPU TIME: 2953.835113 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 3.924725 GB ] [ VIRT MEM : 12.771202 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 215.256671 s ] [ CPU TIME: 2953.835414 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.924725 GB ] [ VIRT MEM : 12.771202 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 215.260561 s ] [ CPU TIME: 2953.835679 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1859967
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* Number of unique beta determinants 1859176
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 11.264214 GB ] [ VIRT MEM : 23.529587 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 262.710627 s ] [ CPU TIME: 5131.299385 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 11.264214 GB ] [ VIRT MEM : 23.529587 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 262.711689 s ] [ CPU TIME: 5131.412937 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 11.264214 GB ] [ VIRT MEM : 23.529587 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 262.713707 s ] [ CPU TIME: 5131.621434 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 11.273621 GB ] [ VIRT MEM : 23.585072 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 262.890233 s ] [ CPU TIME: 5154.029150 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 11.273621 GB ] [ VIRT MEM : 23.585072 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 262.892194 s ] [ CPU TIME: 5154.280097 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 11.275982 GB ] [ VIRT MEM : 23.585072 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 263.000262 s ] [ CPU TIME: 5168.109154 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 11.000317 GB ] [ VIRT MEM : 20.852009 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1355.764599 s ] [ CPU TIME: 6741.079485 s ] <<<<< ..
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.. >>>>> [ RES MEM : 11.000317 GB ] [ VIRT MEM : 20.852009 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1355.764853 s ] [ CPU TIME: 6741.116151 s ] <<<<< ..
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* Nuclear repulsion energy 209.0820441706551
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 11.000317 GB ] [ VIRT MEM : 20.852009 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1355.766028 s ] [ CPU TIME: 6741.263870 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 13.344639 GB ] [ VIRT MEM : 23.198219 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1357.617487 s ] [ CPU TIME: 6767.980526 s ] <<<<< ..
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.. >>>>> [ RES MEM : 13.347027 GB ] [ VIRT MEM : 23.198219 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1357.798823 s ] [ CPU TIME: 6771.294290 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1365.991230 s ] [ CPU TIME: 6874.950579 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1366.043103 s ] [ CPU TIME: 6874.950869 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1366.074120 s ] [ CPU TIME: 6874.951390 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1366.081809 s ] [ CPU TIME: 6874.951631 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1366.082521 s ] [ CPU TIME: 6874.951873 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1366.084086 s ] [ CPU TIME: 6874.952163 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1366.084691 s ] [ CPU TIME: 6874.952403 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1366.085410 s ] [ CPU TIME: 6874.952657 s ] <<<<< ..
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* Target maximum memory (GB) 250
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.. >>>>> [ IO READ: csf_based ] <<<<< ..
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.. >>>>> [ RES MEM : 14.608608 GB ] [ VIRT MEM : 24.430237 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1366.094885 s ] [ CPU TIME: 6876.056040 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 14.608608 GB ] [ VIRT MEM : 24.430237 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1366.095570 s ] [ CPU TIME: 6876.146304 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 14.608608 GB ] [ VIRT MEM : 24.430237 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1366.096227 s ] [ CPU TIME: 6876.230721 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 15.858490 GB ] [ VIRT MEM : 25.680729 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1366.441984 s ] [ CPU TIME: 6900.400625 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 16.171215 GB ] [ VIRT MEM : 25.993721 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1366.865520 s ] [ CPU TIME: 6954.584577 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 16.171215 GB ] [ VIRT MEM : 25.993721 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1366.866422 s ] [ CPU TIME: 6954.699925 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 16.171215 GB ] [ VIRT MEM : 25.993721 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1366.869872 s ] [ CPU TIME: 6955.140107 s ] <<<<< ..
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.. >>>>> [ RES MEM : 16.171215 GB ] [ VIRT MEM : 25.993721 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1366.870125 s ] [ CPU TIME: 6955.174335 s ] <<<<< ..
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Davidson Diagonalization
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|
------------------------
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* Number of states 1
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* Number of states in diagonalization 4
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* Number of determinants 41943040
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* Number of threads for diagonalization 128
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* Memory(Gb) 68.51298764348030
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|
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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0 -263.5579104198 0.002597 0.283E-10
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1 -263.5579104199 0.002597 0.136E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 43.075905 GB ] [ VIRT MEM : 77.345238 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2711.661968 s ] [ CPU TIME: 9738.550701 s ] <<<<< ..
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.. >>>>> [ RES MEM : 15.888351 GB ] [ VIRT MEM : 25.780277 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 2713.125817 s ] [ CPU TIME: 9740.014403 s ] <<<<< ..
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* Energy of state 1 -263.5579104199219
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* S^2 of state 1 0.2597086498552239E-02
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* Saved determinants 41943040
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--------------------------------------------------------------------------------
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.. >>>>> [ RES MEM : 14.317902 GB ] [ VIRT MEM : 24.216793 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3008.056112 s ] [ CPU TIME: 11785.984547 s ] <<<<< ..
|
|
|
|
* Number of generators 41942969
|
|
* Number of comb teeth 100
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 16.012363 GB ] [ VIRT MEM : 25.874489 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3009.506665 s ] [ CPU TIME: 11787.412720 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 16.329906 GB ] [ VIRT MEM : 26.187481 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3009.953841 s ] [ CPU TIME: 11844.602418 s ] <<<<< ..
|
|
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 16.329906 GB ] [ VIRT MEM : 26.187481 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3009.956630 s ] [ CPU TIME: 11844.961406 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 16.332569 GB ] [ VIRT MEM : 26.191345 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3033.535538 s ] [ CPU TIME: 12154.835247 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942969
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 21.968826 GB ] [ VIRT MEM : 31.817837 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3036.189131 s ] [ CPU TIME: 12182.478559 s ] <<<<< ..
|
|
|
|
* Number of core MOs 6
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -263.5579104199219
|
|
|
|
.. >>>>> [ RES MEM : 25.884361 GB ] [ VIRT MEM : 35.728821 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3058.488415 s ] [ CPU TIME: 14279.286110 s ] <<<<< ..
|
|
|
|
* Number of generators 41942969
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 25.884361 GB ] [ VIRT MEM : 35.728821 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3059.333868 s ] [ CPU TIME: 14280.131390 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942969
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 51876593
|
|
* Number of fragmented tasks 154359
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 62.58763539280743
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
* Number of active MOs 98
|
|
Active MOs:
|
|
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 99 100 101 102
|
|
103 104
|
|
* Number of virtual MOs 0
|
|
* Number of inactive MOs 0
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 59.408604 GB ] [ VIRT MEM : 78.913364 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3181.300761 s ] [ CPU TIME: 16097.158866 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 100.049610 GB ] [ VIRT MEM : 119.952190 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3414.616066 s ] [ CPU TIME: 41068.019805 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 100.051876 GB ] [ VIRT MEM : 119.952190 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3414.617484 s ] [ CPU TIME: 41068.210451 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 100.053764 GB ] [ VIRT MEM : 119.952190 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3414.618928 s ] [ CPU TIME: 41068.396042 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 100.059555 GB ] [ VIRT MEM : 119.952190 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 3414.622498 s ] [ CPU TIME: 41068.843290 s ] <<<<< ..
|
|
|
|
3 -263.593492 0.273E-02 0.285956 0.230E-01 0.004680 0.360E-03 4742.9127
|
|
4 -263.593164 0.187E-02 0.283359 0.157E-01 0.004633 0.247E-03 5510.9841
|
|
5 -263.594666 0.214E-02 0.297244 0.190E-01 0.004806 0.263E-03 6234.2226
|
|
6 -263.592859 0.257E-02 0.280247 0.236E-01 0.004609 0.297E-03 6902.0213
|
|
7 -263.593935 0.243E-02 0.289300 0.219E-01 0.004740 0.284E-03 7445.6108
|
|
8 -263.593678 0.211E-02 0.287283 0.189E-01 0.004704 0.248E-03 8054.4252
|
|
9 -263.593188 0.192E-02 0.281921 0.175E-01 0.004660 0.222E-03 8571.0506
|
|
10 -263.592948 0.173E-02 0.279094 0.159E-01 0.004641 0.199E-03 8699.6712
|
|
11 -263.592887 0.156E-02 0.279737 0.144E-01 0.004617 0.181E-03 8745.4338
|
|
12 -263.592859 0.142E-02 0.279478 0.131E-01 0.004613 0.165E-03 8975.7723
|
|
13 -263.592588 0.133E-02 0.276800 0.123E-01 0.004586 0.154E-03 9072.8016
|
|
14 -263.592695 0.124E-02 0.277908 0.114E-01 0.004593 0.142E-03 9462.4588
|
|
15 -263.592685 0.115E-02 0.277200 0.107E-01 0.004601 0.133E-03 9637.2688
|
|
16 -263.593068 0.114E-02 0.280254 0.104E-01 0.004651 0.134E-03 9704.3617
|
|
17 -263.592873 0.109E-02 0.278285 0.998E-02 0.004630 0.127E-03 9743.0422
|
|
18 -263.592570 0.107E-02 0.275896 0.971E-02 0.004589 0.127E-03 9878.7759
|
|
19 -263.592491 0.102E-02 0.275006 0.922E-02 0.004581 0.120E-03 10267.3281
|
|
20 -263.592614 0.972E-03 0.275934 0.879E-02 0.004597 0.115E-03 10649.8948
|
|
21 -263.592728 0.931E-03 0.276755 0.840E-02 0.004613 0.111E-03 10755.9767
|
|
22 -263.592515 0.913E-03 0.274776 0.825E-02 0.004590 0.108E-03 10798.2661
|
|
23 -263.592708 0.893E-03 0.276580 0.809E-02 0.004610 0.105E-03 10905.2220
|
|
24 -263.592526 0.875E-03 0.274971 0.791E-02 0.004589 0.103E-03 11093.9257
|
|
25 -263.592120 0.933E-03 0.271314 0.843E-02 0.004542 0.109E-03 11159.3557
|
|
26 -263.592412 0.944E-03 0.274226 0.863E-02 0.004573 0.110E-03 11218.8346
|
|
27 -263.592134 0.950E-03 0.272173 0.855E-02 0.004534 0.112E-03 11497.4479
|
|
28 -263.592114 0.916E-03 0.271761 0.825E-02 0.004535 0.108E-03 11733.2154
|
|
29 -263.592084 0.884E-03 0.271110 0.798E-02 0.004538 0.105E-03 12015.3994
|
|
30 -263.592024 0.856E-03 0.270890 0.771E-02 0.004527 0.102E-03 12245.6607
|
|
31 -263.592006 0.828E-03 0.270503 0.747E-02 0.004528 0.982E-04 12295.1242
|
|
32 -263.591979 0.802E-03 0.270320 0.723E-02 0.004522 0.952E-04 12469.9978
|
|
33 -263.591890 0.782E-03 0.269544 0.705E-02 0.004512 0.930E-04 12614.0310
|
|
34 -263.591952 0.761E-03 0.269720 0.684E-02 0.004524 0.911E-04 12868.0046
|
|
35 -263.591960 0.739E-03 0.269724 0.664E-02 0.004525 0.884E-04 12998.9165
|
|
36 -263.591947 0.718E-03 0.269584 0.645E-02 0.004525 0.859E-04 13027.9503
|
|
37 -263.591778 0.719E-03 0.268132 0.644E-02 0.004504 0.861E-04 13131.6011
|
|
38 -263.591731 0.701E-03 0.267641 0.629E-02 0.004499 0.839E-04 13155.5571
|
|
39 -263.591646 0.688E-03 0.266858 0.617E-02 0.004490 0.823E-04 13248.7323
|
|
40 -263.591783 0.683E-03 0.268437 0.621E-02 0.004501 0.808E-04 13342.4526
|
|
41 -263.591809 0.667E-03 0.269178 0.610E-02 0.004499 0.788E-04 13523.6010
|
|
42 -263.591804 0.651E-03 0.269233 0.595E-02 0.004497 0.769E-04 13637.7075
|
|
43 -263.591777 0.636E-03 0.268935 0.582E-02 0.004495 0.752E-04 13832.7170
|
|
44 -263.591909 0.634E-03 0.270121 0.580E-02 0.004509 0.748E-04 13926.8090
|
|
45 -263.591926 0.620E-03 0.270392 0.568E-02 0.004511 0.731E-04 13956.6447
|
|
46 -263.591884 0.608E-03 0.270094 0.556E-02 0.004505 0.717E-04 14057.6250
|
|
47 -263.591788 0.603E-03 0.269274 0.551E-02 0.004493 0.713E-04 14143.8463
|
|
48 -263.591771 0.591E-03 0.269154 0.541E-02 0.004490 0.698E-04 14235.2781
|
|
49 -263.591878 0.589E-03 0.270171 0.539E-02 0.004502 0.692E-04 14340.7850
|
|
50 -263.591796 0.583E-03 0.269384 0.534E-02 0.004492 0.685E-04 14453.8417
|
|
51 -263.591869 0.576E-03 0.269934 0.526E-02 0.004503 0.679E-04 14472.6628
|
|
52 -263.591776 0.573E-03 0.269061 0.524E-02 0.004493 0.673E-04 14523.8065
|
|
53 -263.591774 0.562E-03 0.268959 0.514E-02 0.004494 0.661E-04 14546.0991
|
|
54 -263.591852 0.557E-03 0.269722 0.510E-02 0.004501 0.653E-04 14599.6401
|
|
55 -263.591894 0.548E-03 0.270087 0.502E-02 0.004506 0.643E-04 14640.3910
|
|
56 -263.591897 0.538E-03 0.270057 0.493E-02 0.004507 0.631E-04 14674.7039
|
|
57 -263.591849 0.531E-03 0.269582 0.486E-02 0.004502 0.622E-04 14684.7563
|
|
58 -263.591799 0.524E-03 0.269212 0.479E-02 0.004494 0.615E-04 14730.5358
|
|
60 -263.591640 0.518E-03 0.267720 0.475E-02 0.004477 0.607E-04 14780.6705
|
|
61 -263.591751 0.522E-03 0.268771 0.479E-02 0.004489 0.610E-04 14827.7479
|
|
62 -263.591729 0.514E-03 0.268427 0.471E-02 0.004488 0.600E-04 14867.8147
|
|
63 -263.591846 0.519E-03 0.269576 0.478E-02 0.004500 0.603E-04 14910.8282
|
|
64 -263.591844 0.511E-03 0.269780 0.471E-02 0.004497 0.594E-04 14939.9592
|
|
65 -263.591874 0.504E-03 0.269899 0.464E-02 0.004503 0.588E-04 14960.7455
|
|
67 -263.591861 0.494E-03 0.269929 0.454E-02 0.004499 0.576E-04 14988.8673
|
|
68 -263.591834 0.487E-03 0.269583 0.449E-02 0.004497 0.567E-04 15047.5405
|
|
69 -263.591833 0.480E-03 0.269514 0.443E-02 0.004498 0.559E-04 15092.1228
|
|
71 -263.591738 0.474E-03 0.268614 0.436E-02 0.004487 0.553E-04 15135.7048
|
|
72 -263.591759 0.468E-03 0.268777 0.431E-02 0.004490 0.546E-04 15168.4291
|
|
73 -263.591779 0.462E-03 0.269005 0.425E-02 0.004491 0.540E-04 15209.9301
|
|
74 -263.591893 0.470E-03 0.270145 0.435E-02 0.004503 0.545E-04 15270.3060
|
|
75 -263.591908 0.464E-03 0.270229 0.429E-02 0.004505 0.538E-04 15298.3210
|
|
76 -263.591917 0.458E-03 0.270267 0.423E-02 0.004508 0.532E-04 15313.4068
|
|
77 -263.591878 0.454E-03 0.269849 0.420E-02 0.004504 0.526E-04 15385.4045
|
|
78 -263.591807 0.453E-03 0.269151 0.420E-02 0.004497 0.524E-04 15423.2516
|
|
79 -263.591785 0.449E-03 0.268933 0.416E-02 0.004494 0.518E-04 15448.7352
|
|
80 -263.591743 0.445E-03 0.268556 0.413E-02 0.004490 0.514E-04 15493.0320
|
|
81 -263.591701 0.442E-03 0.268085 0.410E-02 0.004486 0.509E-04 15527.3041
|
|
82 -263.591687 0.436E-03 0.267984 0.405E-02 0.004485 0.503E-04 15574.0831
|
|
83 -263.591584 0.443E-03 0.267088 0.410E-02 0.004472 0.512E-04 15597.4957
|
|
84 -263.591632 0.440E-03 0.267404 0.407E-02 0.004480 0.511E-04 15645.9786
|
|
85 -263.591654 0.436E-03 0.267669 0.403E-02 0.004481 0.505E-04 15668.7176
|
|
86 -263.591625 0.432E-03 0.267454 0.399E-02 0.004477 0.501E-04 15706.4936
|
|
87 -263.591649 0.428E-03 0.267639 0.394E-02 0.004480 0.497E-04 15774.6515
|
|
89 -263.591644 0.419E-03 0.267448 0.386E-02 0.004482 0.487E-04 15831.4371
|
|
90 -263.591636 0.415E-03 0.267427 0.382E-02 0.004481 0.482E-04 15844.9367
|
|
91 -263.591584 0.413E-03 0.267071 0.379E-02 0.004473 0.483E-04 15883.1152
|
|
92 -263.591551 0.410E-03 0.266790 0.376E-02 0.004469 0.479E-04 15934.0163
|
|
93 -263.591543 0.406E-03 0.266851 0.372E-02 0.004467 0.475E-04 15981.7323
|
|
95 -263.591605 0.399E-03 0.267230 0.366E-02 0.004477 0.470E-04 16025.2830
|
|
96 -263.591609 0.395E-03 0.267290 0.362E-02 0.004477 0.465E-04 16063.5344
|
|
97 -263.591597 0.391E-03 0.267136 0.358E-02 0.004476 0.461E-04 16115.8000
|
|
98 -263.591586 0.387E-03 0.266889 0.356E-02 0.004477 0.456E-04 16128.1326
|
|
100 -263.591661 0.383E-03 0.267546 0.352E-02 0.004486 0.451E-04 16177.1509
|
|
101 -263.591679 0.380E-03 0.267637 0.348E-02 0.004490 0.448E-04 16196.8274
|
|
103 -263.591640 0.380E-03 0.267280 0.346E-02 0.004485 0.449E-04 16239.1062
|
|
104 -263.591583 0.380E-03 0.266799 0.346E-02 0.004478 0.450E-04 16305.9523
|
|
105 -263.591529 0.381E-03 0.266297 0.347E-02 0.004472 0.450E-04 16358.3884
|
|
106 -263.591592 0.382E-03 0.266901 0.349E-02 0.004478 0.451E-04 16373.5547
|
|
107 -263.591531 0.384E-03 0.266427 0.349E-02 0.004470 0.454E-04 16394.2038
|
|
108 -263.591542 0.380E-03 0.266509 0.345E-02 0.004472 0.450E-04 16416.8001
|
|
109 -263.591535 0.377E-03 0.266420 0.342E-02 0.004471 0.446E-04 16447.1611
|
|
110 -263.591597 0.378E-03 0.267004 0.344E-02 0.004478 0.447E-04 16481.7403
|
|
111 -263.591620 0.376E-03 0.267167 0.341E-02 0.004481 0.444E-04 16530.1385
|
|
112 -263.591622 0.372E-03 0.267104 0.338E-02 0.004483 0.440E-04 16554.6866
|
|
113 -263.591616 0.369E-03 0.267091 0.335E-02 0.004481 0.436E-04 16595.3678
|
|
114 -263.591637 0.366E-03 0.267223 0.333E-02 0.004485 0.434E-04 16649.8389
|
|
115 -263.591649 0.363E-03 0.267292 0.330E-02 0.004486 0.430E-04 16658.0089
|
|
116 -263.591684 0.362E-03 0.267603 0.328E-02 0.004491 0.429E-04 16685.7575
|
|
117 -263.591610 0.366E-03 0.266944 0.332E-02 0.004482 0.434E-04 16711.0177
|
|
118 -263.591626 0.364E-03 0.267069 0.330E-02 0.004485 0.431E-04 16743.0846
|
|
120 -263.591673 0.362E-03 0.267344 0.327E-02 0.004492 0.430E-04 16816.1461
|
|
121 -263.591811 0.384E-03 0.268543 0.345E-02 0.004508 0.457E-04 16827.7034
|
|
122 -263.591801 0.381E-03 0.268425 0.343E-02 0.004507 0.454E-04 16859.9653
|
|
123 -263.591824 0.379E-03 0.268578 0.340E-02 0.004511 0.451E-04 16916.7464
|
|
124 -263.591822 0.375E-03 0.268543 0.337E-02 0.004511 0.447E-04 16963.8259
|
|
125 -263.591784 0.374E-03 0.268205 0.336E-02 0.004506 0.446E-04 17014.0725
|
|
126 -263.591785 0.371E-03 0.268240 0.334E-02 0.004506 0.443E-04 17061.8044
|
|
127 -263.591728 0.373E-03 0.267776 0.334E-02 0.004499 0.445E-04 17075.0460
|
|
128 -263.591805 0.378E-03 0.268410 0.338E-02 0.004508 0.451E-04 17130.2099
|
|
129 -263.591806 0.375E-03 0.268358 0.335E-02 0.004509 0.448E-04 17139.0109
|
|
130 -263.591803 0.372E-03 0.268367 0.332E-02 0.004508 0.445E-04 17151.6078
|
|
131 -263.591844 0.371E-03 0.268879 0.334E-02 0.004512 0.442E-04 17192.3692
|
|
132 -263.591867 0.369E-03 0.269098 0.332E-02 0.004514 0.440E-04 17213.8417
|
|
133 -263.591878 0.367E-03 0.269239 0.330E-02 0.004514 0.437E-04 17224.8979
|
|
134 -263.591941 0.369E-03 0.269717 0.331E-02 0.004523 0.441E-04 17256.4270
|
|
136 -263.592021 0.368E-03 0.270424 0.330E-02 0.004532 0.440E-04 17341.9637
|
|
137 -263.592044 0.366E-03 0.270607 0.328E-02 0.004535 0.438E-04 17390.4168
|
|
138 -263.591985 0.368E-03 0.270084 0.330E-02 0.004528 0.440E-04 17421.1480
|
|
139 -263.591996 0.366E-03 0.270251 0.328E-02 0.004528 0.436E-04 17433.6364
|
|
141 -263.591960 0.364E-03 0.269913 0.326E-02 0.004525 0.434E-04 17491.4316
|
|
142 -263.591933 0.363E-03 0.269651 0.325E-02 0.004522 0.432E-04 17533.2837
|
|
143 -263.591901 0.361E-03 0.269394 0.324E-02 0.004517 0.430E-04 17569.7094
|
|
144 -263.591852 0.362E-03 0.268975 0.324E-02 0.004512 0.430E-04 17596.1632
|
|
145 -263.591863 0.360E-03 0.269065 0.322E-02 0.004513 0.428E-04 17607.9753
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|
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548 -263.591718 0.177E-03 0.268201 0.159E-02 0.004490 0.211E-04 26330.1340
|
|
550 -263.591731 0.176E-03 0.268326 0.158E-02 0.004491 0.211E-04 26364.1242
|
|
552 -263.591736 0.176E-03 0.268361 0.158E-02 0.004492 0.210E-04 26391.8960
|
|
553 -263.591745 0.176E-03 0.268433 0.158E-02 0.004493 0.210E-04 26417.5494
|
|
556 -263.591743 0.175E-03 0.268417 0.157E-02 0.004493 0.209E-04 26457.8259
|
|
557 -263.591752 0.175E-03 0.268474 0.157E-02 0.004494 0.210E-04 26495.1460
|
|
558 -263.591745 0.175E-03 0.268409 0.157E-02 0.004493 0.209E-04 26503.6544
|
|
559 -263.591740 0.175E-03 0.268390 0.157E-02 0.004492 0.209E-04 26542.0557
|
|
560 -263.591732 0.175E-03 0.268321 0.157E-02 0.004491 0.209E-04 26553.4041
|
|
561 -263.591725 0.174E-03 0.268245 0.157E-02 0.004491 0.209E-04 26564.3263
|
|
562 -263.591730 0.174E-03 0.268288 0.156E-02 0.004491 0.208E-04 26584.1866
|
|
563 -263.591738 0.174E-03 0.268364 0.156E-02 0.004492 0.208E-04 26588.8855
|
|
565 -263.591749 0.174E-03 0.268511 0.157E-02 0.004493 0.208E-04 26652.9900
|
|
566 -263.591736 0.175E-03 0.268388 0.157E-02 0.004492 0.208E-04 26666.2396
|
|
567 -263.591738 0.174E-03 0.268411 0.157E-02 0.004492 0.208E-04 26679.3450
|
|
568 -263.591732 0.174E-03 0.268355 0.157E-02 0.004491 0.208E-04 26720.0244
|
|
569 -263.591721 0.174E-03 0.268257 0.157E-02 0.004490 0.208E-04 26737.4151
|
|
570 -263.591708 0.174E-03 0.268146 0.157E-02 0.004488 0.208E-04 26758.7575
|
|
571 -263.591702 0.174E-03 0.268082 0.157E-02 0.004487 0.208E-04 26763.6967
|
|
573 -263.591709 0.174E-03 0.268099 0.157E-02 0.004489 0.208E-04 26805.3042
|
|
575 -263.591714 0.174E-03 0.268135 0.156E-02 0.004490 0.207E-04 26829.4235
|
|
576 -263.591709 0.173E-03 0.268092 0.156E-02 0.004489 0.207E-04 26855.2593
|
|
577 -263.591726 0.174E-03 0.268238 0.156E-02 0.004491 0.208E-04 26884.0336
|
|
578 -263.591738 0.174E-03 0.268341 0.156E-02 0.004493 0.208E-04 26892.3843
|
|
579 -263.591733 0.174E-03 0.268287 0.156E-02 0.004492 0.207E-04 26911.1776
|
|
580 -263.591748 0.174E-03 0.268399 0.156E-02 0.004494 0.208E-04 26915.5262
|
|
582 -263.591741 0.174E-03 0.268313 0.156E-02 0.004494 0.208E-04 26939.3626
|
|
584 -263.591751 0.174E-03 0.268395 0.156E-02 0.004495 0.208E-04 26979.6002
|
|
585 -263.591749 0.174E-03 0.268377 0.156E-02 0.004495 0.207E-04 27008.4510
|
|
586 -263.591744 0.173E-03 0.268327 0.156E-02 0.004494 0.207E-04 27028.0610
|
|
587 -263.591743 0.173E-03 0.268320 0.155E-02 0.004494 0.207E-04 27054.0967
|
|
588 -263.591741 0.173E-03 0.268300 0.155E-02 0.004494 0.206E-04 27060.0961
|
|
589 -263.591751 0.173E-03 0.268380 0.155E-02 0.004495 0.206E-04 27081.0455
|
|
590 -263.591764 0.173E-03 0.268484 0.155E-02 0.004497 0.207E-04 27087.9931
|
|
591 -263.591749 0.173E-03 0.268356 0.155E-02 0.004495 0.207E-04 27109.7218
|
|
592 -263.591742 0.173E-03 0.268296 0.155E-02 0.004494 0.207E-04 27115.2235
|
|
594 -263.591742 0.173E-03 0.268332 0.155E-02 0.004494 0.206E-04 27153.2700
|
|
595 -263.591740 0.172E-03 0.268312 0.155E-02 0.004494 0.206E-04 27181.7604
|
|
596 -263.591740 0.172E-03 0.268308 0.154E-02 0.004494 0.206E-04 27194.9424
|
|
597 -263.591744 0.172E-03 0.268339 0.154E-02 0.004494 0.205E-04 27205.5051
|
|
599 -263.591740 0.171E-03 0.268323 0.154E-02 0.004493 0.205E-04 27230.4869
|
|
600 -263.591736 0.171E-03 0.268278 0.153E-02 0.004493 0.204E-04 27246.3157
|
|
601 -263.591742 0.171E-03 0.268337 0.153E-02 0.004493 0.204E-04 27261.8180
|
|
602 -263.591742 0.171E-03 0.268349 0.153E-02 0.004493 0.204E-04 27286.4857
|
|
606 -263.591751 0.171E-03 0.268417 0.153E-02 0.004495 0.204E-04 27343.1155
|
|
607 -263.591765 0.171E-03 0.268525 0.153E-02 0.004496 0.205E-04 27354.2979
|
|
608 -263.591776 0.171E-03 0.268646 0.153E-02 0.004497 0.205E-04 27381.7612
|
|
609 -263.591770 0.171E-03 0.268611 0.153E-02 0.004497 0.204E-04 27407.5775
|
|
611 -263.591772 0.170E-03 0.268649 0.153E-02 0.004496 0.204E-04 27432.9745
|
|
612 -263.591769 0.170E-03 0.268629 0.152E-02 0.004496 0.204E-04 27461.3204
|
|
616 -263.591775 0.169E-03 0.268672 0.151E-02 0.004497 0.203E-04 27514.7435
|
|
617 -263.591783 0.169E-03 0.268744 0.151E-02 0.004497 0.203E-04 27607.6820
|
|
622 -263.591782 0.168E-03 0.268709 0.150E-02 0.004498 0.202E-04 27608.9232
|
|
626 -263.591766 0.168E-03 0.268578 0.150E-02 0.004496 0.201E-04 27613.0240
|
|
========== ======================= ===================== ===================== ===========
|
|
Overlap of perturbed states:
|
|
4.495581580222893E-003
|
|
-------
|
|
|
|
.. >>>>> [ RES MEM : 26.669270 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30873.307559 s ] [ CPU TIME: 3410493.447843 s ] <<<<< ..
|
|
|
|
* Number of generators 41942969
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 26.669281 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30874.927167 s ] [ CPU TIME: 3410495.067218 s ] <<<<< ..
|
|
|
|
* Number of selectors 41942969
|
|
* pt2_n_tasks_max 870
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9620706287265791
|
|
|
|
Summary at N_det = 41943040
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.55791042
|
|
# PT2 -0.03385570 0.00016759
|
|
# rPT2 -0.03370418 0.00016684
|
|
#
|
|
# E+PT2 -263.59176612 0.00016759
|
|
# E+rPT2 -263.59161460 0.00016684
|
|
# ============ =============================
|
|
|
|
N_det = 41943040
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 2.597086498552239E-003
|
|
E = -263.557910419922
|
|
Variance = 0.268577934159873 +/- 1.498878870045593E-003
|
|
PT norm = 6.704909828046081E-002 +/- 1.498604533880288E-004
|
|
PT2 = -3.385569773118856E-002 +/- 1.675921175730031E-004
|
|
rPT2 = -3.370417785006923E-002 +/- 1.668420654567295E-004
|
|
E+PT2 = -263.591766117653 +/- 1.675921175730031E-004
|
|
E+rPT2 = -263.591614597772 +/- 1.668420654567295E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 28.231907 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 30894.452134 s ] [ CPU TIME: 3412602.066735 s ] <<<<< ..
|
|
|
|
Energy components
|
|
=================
|
|
|
|
Vnn : Nucleus-Nucleus potential energy
|
|
Ven : Electron-Nucleus potential energy
|
|
Vee : Electron-Electron potential energy
|
|
Vecp : Potential energy of the pseudo-potentials
|
|
T : Electronic kinetic energy
|
|
|
|
State 1
|
|
---------
|
|
|
|
Vnn = 209.082044170655
|
|
Ven = -1032.26708696395
|
|
Vee = 296.219677240522
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.407455132850
|
|
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 28.232002 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31012.543924 s ] [ CPU TIME: 3427715.756498 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 28.232014 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31012.578064 s ] [ CPU TIME: 3427720.087372 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 28.232014 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31012.608318 s ] [ CPU TIME: 3427723.922676 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 28.232018 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 31012.914042 s ] [ CPU TIME: 3427762.723813 s ] <<<<< ..
|
|
|
|
* Number of unique alpha determinants 3264089
|
|
* Number of unique beta determinants 3266602
|
|
* Saved determinants 83886080
|
|
|
|
.. >>>>> [ RES MEM : 41.443119 GB ] [ VIRT MEM : 51.223911 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 34260.425692 s ] [ CPU TIME: 3440575.939521 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83886080
|
|
* Number of threads for diagonalization 128
|
|
* Memory(Gb) 134.6463219635189
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
0 -263.5579104199 0.002597 0.102E-02
|
|
1 -263.5648570712 0.002110 0.449E-04
|
|
2 -263.5649932774 0.002117 0.452E-05
|
|
3 -263.5650110181 0.002130 0.111E-05
|
|
4 -263.5650157119 0.002130 0.260E-06
|
|
5 -263.5650168332 0.002128 0.670E-07
|
|
6 -263.5650170998 0.002127 0.180E-07
|
|
7 -263.5650171733 0.002128 0.526E-08
|
|
8 -263.5650171942 0.002128 0.153E-08
|
|
9 -263.5650172004 0.002128 0.447E-09
|
|
10 -263.5650172023 0.002128 0.127E-09
|
|
11 -263.5650172028 0.002128 0.342E-10
|
|
====== ================ =========== ===========
|
|
|
|
|
|
.. >>>>> [ RES MEM : 132.798992 GB ] [ VIRT MEM : 153.808182 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 61394.055568 s ] [ CPU TIME: 3503310.741335 s ] <<<<< ..
|
|
|
|
|
|
.. >>>>> [ RES MEM : 40.924072 GB ] [ VIRT MEM : 50.680721 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 61402.695437 s ] [ CPU TIME: 3503319.364158 s ] <<<<< ..
|
|
|
|
* Energy of state 1 -263.5650172027916
|
|
* S^2 of state 1 0.2128447201158881E-02
|
|
* Saved determinants 83886080
|
|
--------------------------------------------------------------------------------
|
|
|
|
.. >>>>> [ RES MEM : 40.915436 GB ] [ VIRT MEM : 50.680721 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 61980.319367 s ] [ CPU TIME: 3506841.345952 s ] <<<<< ..
|
|
|
|
* Number of generators 83885887
|
|
* Number of comb teeth 100
|
|
Using 1/c_max^2 weight in selection
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 42.842110 GB ] [ VIRT MEM : 52.554630 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 62036.479784 s ] [ CPU TIME: 3507569.856266 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885887
|
|
* pt2_n_tasks_max 870
|
|
* PT2 Energy denominator -263.5650172027916
|
|
|
|
.. >>>>> [ RES MEM : 55.514679 GB ] [ VIRT MEM : 65.211864 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 62118.447749 s ] [ CPU TIME: 3514650.085564 s ] <<<<< ..
|
|
|
|
* Number of generators 83885887
|
|
* Number of comb teeth 100
|
|
|
|
.. >>>>> [ RES MEM : 55.514679 GB ] [ VIRT MEM : 65.211864 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 62120.378408 s ] [ CPU TIME: 3514652.015987 s ] <<<<< ..
|
|
|
|
* Number of selectors 83885887
|
|
* pt2_n_tasks_max 870
|
|
* Number of tasks 94727568
|
|
* Number of fragmented tasks 186069
|
|
* Number of threads for PT2 128
|
|
* Memory (Gb) 67.16106867972761
|
|
========== ======================= ===================== ===================== ===========
|
|
Samples Energy Variance Norm^2 Seconds
|
|
========== ======================= ===================== ===================== ===========
|
|
3 -263.595607 0.402E-02 0.249057 0.390E-01 0.003949 0.417E-03 11996.7196
|
|
4 -263.594781 0.284E-02 0.242345 0.272E-01 0.003843 0.303E-03 14078.8758
|
|
5 -263.594461 0.217E-02 0.240694 0.206E-01 0.003798 0.234E-03 15904.8947
|
|
6 -263.594062 0.180E-02 0.236874 0.171E-01 0.003752 0.194E-03 17621.9560
|
|
7 -263.594997 0.179E-02 0.243250 0.158E-01 0.003884 0.213E-03 18704.5764
|
|
8 -263.594792 0.156E-02 0.241380 0.137E-01 0.003863 0.185E-03 20483.6515
|
|
9 -263.595377 0.149E-02 0.248619 0.142E-01 0.003909 0.169E-03 21989.9513
|