1514 lines
106 KiB
Plaintext
1514 lines
106 KiB
Plaintext
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Master : irene4059
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Slaves : irene4061,irene5254,irene5251,irene5177,irene5222,irene5181,irene5170,irene5182,irene5180
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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 benzene_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: 24/06/2021 22:33:13
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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 : benzene_opt
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Task server running : tcp://10.131.0.60:41279
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.000240 s ] [ CPU TIME: 0.045229 s ] <<<<< ..
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* mo_num 114
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MO map initialized: 21487290
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.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.147111 s ] [ CPU TIME: 0.256480 s ] <<<<< ..
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.280698 s ] [ CPU TIME: 17.221570 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 : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.320111 s ] [ CPU TIME: 22.227863 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019062 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.335563 s ] [ CPU TIME: 24.190906 s ] <<<<< ..
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AO map initialized : 26357430
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Providing the AO integrals
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.339552 s ] [ CPU TIME: 24.692423 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.340260 s ] [ CPU TIME: 24.780683 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.348579 s ] [ CPU TIME: 25.816833 s ] <<<<< ..
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.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019451 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.349512 s ] [ CPU TIME: 25.934811 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019516 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.379952 s ] [ CPU TIME: 29.750538 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019573 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.422636 s ] [ CPU TIME: 35.113240 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019573 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.423786 s ] [ CPU TIME: 35.259857 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019772 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.426805 s ] [ CPU TIME: 35.634169 s ] <<<<< ..
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.. >>>>> [ IO READ: is_periodic ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022255 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.520377 s ] [ CPU TIME: 42.687490 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022484 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.522878 s ] [ CPU TIME: 43.010653 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022522 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.560933 s ] [ CPU TIME: 47.843935 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022530 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.606832 s ] [ CPU TIME: 53.673295 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022552 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.609751 s ] [ CPU TIME: 54.044970 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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C 6.000000 0.000000 1.392503 0.000000
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C 6.000000 -1.205943 0.696252 0.000000
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C 6.000000 -1.205943 -0.696252 0.000000
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C 6.000000 0.000000 -1.392503 0.000000
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C 6.000000 1.205943 -0.696252 0.000000
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C 6.000000 1.205943 0.696252 0.000000
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H 1.000000 -2.141717 1.236521 0.000000
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H 1.000000 -2.141717 -1.236521 0.000000
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H 1.000000 0.000000 -2.473042 0.000000
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H 1.000000 2.141717 -1.236521 0.000000
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H 1.000000 2.141717 1.236521 0.000000
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H 1.000000 0.000000 2.473042 0.000000
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================ ============ ============ ============ ============
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Minimal interatomic distance found: 1.0805 Angstrom
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Sorting the map
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AO integrals provided:
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Size of AO map : 162.047611236572 MB
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Number of AO integrals : 13766439
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cpu time : 504.327554000000 s
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wall time : 4.33343911170959 s ( x 116.380440799833 )
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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 : 0.206051 GB ] [ VIRT MEM : 9.048428 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.670364 s ] [ CPU TIME: 528.567683 s ] <<<<< ..
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Read mo_coef
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Buffers : 51.06487 MB / core
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.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
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.. >>>>> [ RES MEM : 1.534008 GB ] [ VIRT MEM : 13.861408 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.773292 s ] [ CPU TIME: 538.931147 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 1.534008 GB ] [ VIRT MEM : 13.861408 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 4.779554 s ] [ CPU TIME: 539.732309 s ] <<<<< ..
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7.500000 % in 4.43668985366821 s 409.829494476318 MB
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Starting slaves
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Molecular integrals provided:
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Size of MO map 409.827186584473 MB
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Number of MO integrals: 21481632
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cpu time : 587.720647000000 s
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wall time : 5.89683079719543 s ( x 99.6672055232657 )
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 1.399837 GB ] [ VIRT MEM : 10.269928 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.639534 s ] [ CPU TIME: 1125.583441 s ] <<<<< ..
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.399837 GB ] [ VIRT MEM : 10.269928 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.647111 s ] [ CPU TIME: 1126.546756 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 : 1.399837 GB ] [ VIRT MEM : 10.269928 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.759425 s ] [ CPU TIME: 1140.810430 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.399837 GB ] [ VIRT MEM : 10.269928 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.760169 s ] [ CPU TIME: 1140.905764 s ] <<<<< ..
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* Dimension of the psi arrays 41943040
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Read psi_det
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 3.904579 GB ] [ VIRT MEM : 12.770912 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 176.162822 s ] [ CPU TIME: 2736.431084 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 : 4.529495 GB ] [ VIRT MEM : 13.396896 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 225.207888 s ] [ CPU TIME: 3144.488232 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 4.529495 GB ] [ VIRT MEM : 13.396896 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 225.208539 s ] [ CPU TIME: 3144.488521 s ] <<<<< ..
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.. >>>>> [ RES MEM : 4.529495 GB ] [ VIRT MEM : 13.396896 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 225.211829 s ] [ CPU TIME: 3144.488766 s ] <<<<< ..
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Read n_states_diag
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* Number of unique alpha determinants 1989739
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* Number of unique beta determinants 1990127
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.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 12.377357 GB ] [ VIRT MEM : 24.283180 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 271.417291 s ] [ CPU TIME: 5247.624330 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
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.. >>>>> [ RES MEM : 12.377377 GB ] [ VIRT MEM : 24.283180 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 271.417993 s ] [ CPU TIME: 5247.708682 s ] <<<<< ..
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 12.377377 GB ] [ VIRT MEM : 24.283180 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 271.419610 s ] [ CPU TIME: 5247.891643 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.389217 GB ] [ VIRT MEM : 24.338665 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 271.643151 s ] [ CPU TIME: 5276.204294 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.389217 GB ] [ VIRT MEM : 24.338665 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 271.647185 s ] [ CPU TIME: 5276.719299 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 12.390263 GB ] [ VIRT MEM : 24.338665 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 271.796410 s ] [ CPU TIME: 5295.818943 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 : 11.992348 GB ] [ VIRT MEM : 21.489357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1639.741293 s ] [ CPU TIME: 7119.094249 s ] <<<<< ..
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.. >>>>> [ RES MEM : 11.992348 GB ] [ VIRT MEM : 21.489357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1639.741458 s ] [ CPU TIME: 7119.094388 s ] <<<<< ..
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* Nuclear repulsion energy 203.8798184649945
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 11.992352 GB ] [ VIRT MEM : 21.489357 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1639.742283 s ] [ CPU TIME: 7119.094880 s ] <<<<< ..
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.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 14.336601 GB ] [ VIRT MEM : 23.835567 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1641.632706 s ] [ CPU TIME: 7146.027984 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.337475 GB ] [ VIRT MEM : 23.835701 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1641.872392 s ] [ CPU TIME: 7147.934575 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1650.021800 s ] [ CPU TIME: 7244.961887 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1650.031060 s ] [ CPU TIME: 7244.962178 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1650.038757 s ] [ CPU TIME: 7244.962425 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1650.047763 s ] [ CPU TIME: 7244.962666 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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||
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.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< ..
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|
|
.. >>>>> [ WALL TIME: 1650.048909 s ] [ CPU TIME: 7244.962898 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1650.063363 s ] [ CPU TIME: 7244.963347 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1650.064257 s ] [ CPU TIME: 7244.963738 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.549644 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1650.065069 s ] [ CPU TIME: 7244.963995 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Target maximum memory (GB) 250
|
||
|
|
.. >>>>> [ IO READ: csf_based ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.572250 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1650.103961 s ] [ CPU TIME: 7249.861483 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.572250 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1650.234952 s ] [ CPU TIME: 7266.499761 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.572250 GB ] [ VIRT MEM : 25.019131 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1650.250046 s ] [ CPU TIME: 7268.417480 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.822235 GB ] [ VIRT MEM : 26.269623 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1650.621062 s ] [ CPU TIME: 7271.296785 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: state_following ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.134407 GB ] [ VIRT MEM : 26.582615 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1651.049841 s ] [ CPU TIME: 7326.118754 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.134407 GB ] [ VIRT MEM : 26.582615 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1651.053816 s ] [ CPU TIME: 7326.627564 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.134407 GB ] [ VIRT MEM : 26.582615 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1651.060018 s ] [ CPU TIME: 7327.415397 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.134407 GB ] [ VIRT MEM : 26.582615 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 1651.060289 s ] [ CPU TIME: 7327.449606 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
Davidson Diagonalization
|
||
|
|
------------------------
|
||
|
|
|
||
|
|
* Number of states 1
|
||
|
|
* Number of states in diagonalization 4
|
||
|
|
* Number of determinants 41943040
|
||
|
|
* Number of threads for diagonalization 128
|
||
|
|
* Memory(Gb) 69.19618889689445
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -231.5337886859 0.002779 0.928E-10
|
||
|
|
1 -231.5337886862 0.002779 0.318E-10
|
||
|
|
====== ================ =========== ===========
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 44.039700 GB ] [ VIRT MEM : 77.937511 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3715.223492 s ] [ CPU TIME: 11555.050960 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.852142 GB ] [ VIRT MEM : 26.372551 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 3716.654434 s ] [ CPU TIME: 11556.477459 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Energy of state 1 -231.5337886862095
|
||
|
|
* S^2 of state 1 0.2778607794924079E-02
|
||
|
|
* Saved determinants 41943040
|
||
|
|
--------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 15.280025 GB ] [ VIRT MEM : 24.809067 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4033.187868 s ] [ CPU TIME: 13330.981879 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942938
|
||
|
|
* Number of comb teeth 100
|
||
|
|
.. >>>>> [ IO READ: h0_type ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 16.986916 GB ] [ VIRT MEM : 26.499504 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4034.510790 s ] [ CPU TIME: 13332.301607 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.303333 GB ] [ VIRT MEM : 26.812496 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4035.038764 s ] [ CPU TIME: 13399.734968 s ] <<<<< ..
|
||
|
|
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.303333 GB ] [ VIRT MEM : 26.812496 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4035.057283 s ] [ CPU TIME: 13402.032466 s ] <<<<< ..
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 17.272724 GB ] [ VIRT MEM : 26.765503 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4057.975824 s ] [ CPU TIME: 13717.772232 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942938
|
||
|
|
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 22.908226 GB ] [ VIRT MEM : 32.391994 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4060.625659 s ] [ CPU TIME: 13746.126902 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of core MOs 6
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* PT2 Energy denominator -231.5337886862095
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.824558 GB ] [ VIRT MEM : 36.302979 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4090.747546 s ] [ CPU TIME: 16778.093861 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942938
|
||
|
|
* Number of comb teeth 100
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 26.824558 GB ] [ VIRT MEM : 36.302979 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4091.610173 s ] [ CPU TIME: 16778.956209 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942938
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
* Number of tasks 42611879
|
||
|
|
* Number of fragmented tasks 13168
|
||
|
|
* Number of threads for PT2 128
|
||
|
|
* Memory (Gb) 77.39379048071801
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Samples Energy Variance Norm^2 Seconds
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
* Number of active MOs 108
|
||
|
|
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
|
||
|
|
103 104 105 106 107 108
|
||
|
|
109 110 111 112 113 114
|
||
|
|
* Number of virtual MOs 0
|
||
|
|
* Number of inactive MOs 0
|
||
|
|
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 66.892460 GB ] [ VIRT MEM : 86.864174 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4206.847692 s ] [ CPU TIME: 19485.660611 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 85.625450 GB ] [ VIRT MEM : 95.868397 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4219.201816 s ] [ CPU TIME: 20585.549858 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 85.635632 GB ] [ VIRT MEM : 95.868397 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4219.204287 s ] [ CPU TIME: 20585.655315 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 85.642696 GB ] [ VIRT MEM : 95.868397 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4219.206123 s ] [ CPU TIME: 20585.733256 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 85.648674 GB ] [ VIRT MEM : 95.868397 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 4219.208048 s ] [ CPU TIME: 20585.814526 s ] <<<<< ..
|
||
|
|
|
||
|
|
3 -231.567592 0.202E-02 0.246787 0.141E-01 0.004871 0.332E-03 3890.9880
|
||
|
|
4 -231.567545 0.136E-02 0.247552 0.946E-02 0.004842 0.226E-03 4729.5903
|
||
|
|
5 -231.567833 0.107E-02 0.249633 0.752E-02 0.004887 0.177E-03 5374.1460
|
||
|
|
6 -231.569167 0.165E-02 0.259372 0.119E-01 0.005074 0.243E-03 6090.8339
|
||
|
|
7 -231.568284 0.166E-02 0.254117 0.114E-01 0.004934 0.250E-03 6467.9028
|
||
|
|
8 -231.568059 0.145E-02 0.252273 0.100E-01 0.004905 0.218E-03 7150.7908
|
||
|
|
9 -231.568529 0.136E-02 0.255032 0.922E-02 0.004980 0.206E-03 7792.0461
|
||
|
|
10 -231.568224 0.125E-02 0.253476 0.835E-02 0.004922 0.193E-03 7909.4568
|
||
|
|
11 -231.567728 0.124E-02 0.249811 0.842E-02 0.004854 0.188E-03 7997.1295
|
||
|
|
12 -231.567825 0.113E-02 0.250053 0.767E-02 0.004876 0.173E-03 8291.7965
|
||
|
|
13 -231.568157 0.109E-02 0.251883 0.728E-02 0.004935 0.170E-03 8423.9980
|
||
|
|
14 -231.567614 0.115E-02 0.247659 0.797E-02 0.004864 0.173E-03 8748.5281
|
||
|
|
15 -231.567566 0.107E-02 0.247277 0.741E-02 0.004856 0.161E-03 9027.9146
|
||
|
|
16 -231.567616 0.100E-02 0.247932 0.696E-02 0.004859 0.150E-03 9031.9900
|
||
|
|
17 -231.567416 0.962E-03 0.246337 0.673E-02 0.004832 0.144E-03 9154.5095
|
||
|
|
18 -231.567550 0.917E-03 0.247368 0.642E-02 0.004851 0.137E-03 9314.6681
|
||
|
|
19 -231.567526 0.866E-03 0.247302 0.606E-02 0.004846 0.129E-03 9719.1223
|
||
|
|
20 -231.567397 0.831E-03 0.245777 0.595E-02 0.004839 0.123E-03 10073.8953
|
||
|
|
21 -231.567177 0.821E-03 0.243795 0.600E-02 0.004817 0.119E-03 10156.2593
|
||
|
|
22 -231.567297 0.791E-03 0.244780 0.580E-02 0.004830 0.114E-03 10266.5380
|
||
|
|
23 -231.567347 0.757E-03 0.245300 0.557E-02 0.004834 0.109E-03 10380.4436
|
||
|
|
24 -231.567465 0.735E-03 0.246001 0.537E-02 0.004853 0.106E-03 10566.4010
|
||
|
|
25 -231.567233 0.742E-03 0.244553 0.536E-02 0.004816 0.108E-03 10697.5041
|
||
|
|
26 -231.567582 0.795E-03 0.247220 0.581E-02 0.004862 0.114E-03 10770.7094
|
||
|
|
27 -231.567609 0.765E-03 0.247476 0.559E-02 0.004866 0.110E-03 11118.0427
|
||
|
|
28 -231.567618 0.737E-03 0.247400 0.539E-02 0.004869 0.106E-03 11438.5310
|
||
|
|
29 -231.567551 0.714E-03 0.247023 0.521E-02 0.004858 0.103E-03 11657.6979
|
||
|
|
30 -231.567462 0.696E-03 0.246590 0.506E-02 0.004841 0.101E-03 11975.2168
|
||
|
|
31 -231.567580 0.684E-03 0.247673 0.502E-02 0.004854 0.980E-04 12048.6155
|
||
|
|
32 -231.567651 0.666E-03 0.248078 0.488E-02 0.004865 0.955E-04 12193.7343
|
||
|
|
33 -231.567840 0.673E-03 0.249577 0.497E-02 0.004889 0.955E-04 12273.1126
|
||
|
|
34 -231.567925 0.658E-03 0.250217 0.486E-02 0.004900 0.933E-04 12523.9475
|
||
|
|
35 -231.567834 0.645E-03 0.249555 0.477E-02 0.004887 0.915E-04 12667.5881
|
||
|
|
36 -231.567923 0.634E-03 0.250288 0.469E-02 0.004898 0.897E-04 12704.2311
|
||
|
|
37 -231.567780 0.633E-03 0.249037 0.474E-02 0.004881 0.888E-04 12806.0913
|
||
|
|
38 -231.567616 0.638E-03 0.247857 0.476E-02 0.004858 0.898E-04 12870.0437
|
||
|
|
39 -231.567548 0.625E-03 0.247187 0.468E-02 0.004851 0.877E-04 12953.4538
|
||
|
|
40 -231.567545 0.609E-03 0.247310 0.456E-02 0.004850 0.855E-04 13067.7414
|
||
|
|
41 -231.567602 0.597E-03 0.247731 0.447E-02 0.004858 0.837E-04 13207.6462
|
||
|
|
42 -231.567615 0.583E-03 0.247882 0.437E-02 0.004859 0.816E-04 13370.8123
|
||
|
|
43 -231.567553 0.572E-03 0.247431 0.429E-02 0.004851 0.801E-04 13508.9213
|
||
|
|
44 -231.567660 0.569E-03 0.248285 0.428E-02 0.004865 0.795E-04 13583.5103
|
||
|
|
45 -231.567732 0.561E-03 0.248710 0.420E-02 0.004876 0.786E-04 13755.3273
|
||
|
|
46 -231.567682 0.552E-03 0.248461 0.412E-02 0.004868 0.776E-04 13799.2993
|
||
|
|
47 -231.567735 0.542E-03 0.248758 0.404E-02 0.004876 0.764E-04 13909.4625
|
||
|
|
48 -231.567731 0.531E-03 0.248552 0.396E-02 0.004878 0.748E-04 13933.6606
|
||
|
|
49 -231.567766 0.522E-03 0.248734 0.389E-02 0.004884 0.736E-04 13981.6415
|
||
|
|
50 -231.567787 0.512E-03 0.248951 0.381E-02 0.004887 0.722E-04 14110.1287
|
||
|
|
51 -231.567852 0.506E-03 0.249465 0.377E-02 0.004894 0.711E-04 14162.8787
|
||
|
|
52 -231.567781 0.501E-03 0.249007 0.373E-02 0.004882 0.706E-04 14255.7070
|
||
|
|
53 -231.567704 0.498E-03 0.248158 0.376E-02 0.004876 0.695E-04 14287.0678
|
||
|
|
54 -231.567715 0.488E-03 0.248245 0.369E-02 0.004877 0.682E-04 14392.9671
|
||
|
|
55 -231.567711 0.479E-03 0.248183 0.362E-02 0.004877 0.670E-04 14458.7464
|
||
|
|
56 -231.567617 0.480E-03 0.247450 0.363E-02 0.004864 0.670E-04 14461.2824
|
||
|
|
58 -231.567755 0.474E-03 0.248620 0.360E-02 0.004881 0.658E-04 14568.8571
|
||
|
|
60 -231.567734 0.460E-03 0.248444 0.351E-02 0.004878 0.638E-04 14636.9337
|
||
|
|
61 -231.567794 0.457E-03 0.249078 0.351E-02 0.004885 0.630E-04 14687.1432
|
||
|
|
62 -231.567840 0.451E-03 0.249528 0.349E-02 0.004889 0.622E-04 14751.0304
|
||
|
|
63 -231.567837 0.444E-03 0.249500 0.343E-02 0.004888 0.612E-04 14813.6012
|
||
|
|
64 -231.567862 0.438E-03 0.249812 0.339E-02 0.004890 0.603E-04 14861.3279
|
||
|
|
65 -231.567882 0.432E-03 0.249848 0.334E-02 0.004895 0.595E-04 14885.9014
|
||
|
|
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|
||
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|
||
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|
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|
||
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|
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
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|
||
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|
||
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1373 -231.568373 0.108E-03 0.254984 0.887E-03 0.004943 0.143E-04 36393.1892
|
||
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1375 -231.568368 0.108E-03 0.254950 0.886E-03 0.004942 0.143E-04 36404.0871
|
||
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1377 -231.568368 0.108E-03 0.254942 0.885E-03 0.004942 0.142E-04 36448.7038
|
||
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1383 -231.568363 0.108E-03 0.254911 0.881E-03 0.004941 0.142E-04 36455.1751
|
||
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1386 -231.568363 0.108E-03 0.254911 0.880E-03 0.004941 0.142E-04 36462.7760
|
||
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|
1389 -231.568365 0.108E-03 0.254948 0.881E-03 0.004941 0.142E-04 36479.9984
|
||
|
|
1390 -231.568366 0.108E-03 0.254958 0.880E-03 0.004941 0.141E-04 36487.0615
|
||
|
|
1395 -231.568388 0.108E-03 0.255133 0.881E-03 0.004944 0.141E-04 36516.0929
|
||
|
|
1402 -231.568377 0.107E-03 0.255046 0.879E-03 0.004943 0.141E-04 36571.3931
|
||
|
|
1405 -231.568368 0.107E-03 0.254969 0.878E-03 0.004942 0.141E-04 36580.5859
|
||
|
|
1408 -231.568368 0.107E-03 0.254972 0.877E-03 0.004942 0.141E-04 36592.2186
|
||
|
|
1414 -231.568369 0.107E-03 0.254985 0.874E-03 0.004942 0.140E-04 36624.5978
|
||
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|
1415 -231.568374 0.107E-03 0.255021 0.874E-03 0.004942 0.140E-04 36630.8559
|
||
|
|
1416 -231.568374 0.107E-03 0.255023 0.874E-03 0.004943 0.140E-04 36635.4214
|
||
|
|
1420 -231.568376 0.106E-03 0.255038 0.872E-03 0.004943 0.140E-04 36660.7622
|
||
|
|
1427 -231.568385 0.106E-03 0.255140 0.871E-03 0.004944 0.139E-04 36687.8208
|
||
|
|
1434 -231.568390 0.106E-03 0.255165 0.869E-03 0.004944 0.139E-04 36746.9682
|
||
|
|
1438 -231.568384 0.106E-03 0.255124 0.867E-03 0.004944 0.139E-04 36753.5605
|
||
|
|
1441 -231.568385 0.106E-03 0.255143 0.866E-03 0.004944 0.139E-04 36765.8069
|
||
|
|
1447 -231.568381 0.105E-03 0.255100 0.863E-03 0.004943 0.138E-04 36795.6059
|
||
|
|
1448 -231.568384 0.105E-03 0.255136 0.863E-03 0.004944 0.138E-04 36810.7462
|
||
|
|
1451 -231.568387 0.105E-03 0.255144 0.862E-03 0.004944 0.138E-04 36825.1499
|
||
|
|
1453 -231.568381 0.105E-03 0.255098 0.861E-03 0.004943 0.138E-04 36836.5479
|
||
|
|
1458 -231.568386 0.105E-03 0.255127 0.862E-03 0.004944 0.138E-04 36861.5559
|
||
|
|
1469 -231.568387 0.105E-03 0.255122 0.858E-03 0.004944 0.137E-04 36921.1438
|
||
|
|
1470 -231.568390 0.105E-03 0.255146 0.858E-03 0.004945 0.137E-04 36926.7559
|
||
|
|
1472 -231.568385 0.105E-03 0.255105 0.858E-03 0.004944 0.137E-04 36937.5615
|
||
|
|
1477 -231.568390 0.104E-03 0.255149 0.855E-03 0.004945 0.137E-04 36985.6874
|
||
|
|
1483 -231.568393 0.104E-03 0.255171 0.853E-03 0.004945 0.136E-04 36995.8679
|
||
|
|
1485 -231.568387 0.104E-03 0.255122 0.853E-03 0.004944 0.136E-04 37008.2927
|
||
|
|
1490 -231.568395 0.104E-03 0.255185 0.851E-03 0.004945 0.136E-04 37036.1840
|
||
|
|
1501 -231.568395 0.103E-03 0.255167 0.848E-03 0.004946 0.135E-04 37093.2304
|
||
|
|
1502 -231.568391 0.103E-03 0.255139 0.848E-03 0.004945 0.135E-04 37098.8956
|
||
|
|
1504 -231.568385 0.103E-03 0.255086 0.847E-03 0.004944 0.135E-04 37101.7211
|
||
|
|
1506 -231.568382 0.103E-03 0.255063 0.846E-03 0.004944 0.135E-04 37108.0826
|
||
|
|
1515 -231.568391 0.103E-03 0.255143 0.843E-03 0.004945 0.135E-04 37160.8172
|
||
|
|
1517 -231.568396 0.103E-03 0.255201 0.844E-03 0.004945 0.135E-04 37175.9719
|
||
|
|
1522 -231.568399 0.103E-03 0.255234 0.843E-03 0.004946 0.134E-04 37182.0202
|
||
|
|
1526 -231.568395 0.103E-03 0.255203 0.843E-03 0.004945 0.134E-04 37211.1616
|
||
|
|
1534 -231.568388 0.102E-03 0.255155 0.839E-03 0.004944 0.134E-04 37283.4558
|
||
|
|
1548 -231.568388 0.101E-03 0.255152 0.834E-03 0.004944 0.133E-04 37353.2010
|
||
|
|
1552 -231.568381 0.101E-03 0.255100 0.832E-03 0.004943 0.133E-04 37370.4597
|
||
|
|
1558 -231.568390 0.101E-03 0.255161 0.831E-03 0.004944 0.133E-04 37388.1882
|
||
|
|
1572 -231.568377 0.101E-03 0.255075 0.828E-03 0.004942 0.132E-04 37398.9532
|
||
|
|
1573 -231.568376 0.101E-03 0.255067 0.827E-03 0.004942 0.132E-04 37446.4913
|
||
|
|
1574 -231.568376 0.101E-03 0.255059 0.827E-03 0.004942 0.132E-04 37450.3048
|
||
|
|
1575 -231.568376 0.101E-03 0.255062 0.826E-03 0.004942 0.132E-04 37456.6459
|
||
|
|
1585 -231.568380 0.101E-03 0.255121 0.828E-03 0.004943 0.132E-04 37510.4532
|
||
|
|
1588 -231.568385 0.101E-03 0.255154 0.827E-03 0.004943 0.132E-04 37521.3193
|
||
|
|
1590 -231.568378 0.101E-03 0.255095 0.827E-03 0.004942 0.132E-04 37544.7366
|
||
|
|
1599 -231.568367 0.100E-03 0.254999 0.825E-03 0.004941 0.131E-04 37561.0421
|
||
|
|
1611 -231.568364 0.997E-04 0.254953 0.820E-03 0.004941 0.131E-04 37649.6537
|
||
|
|
1624 -231.568351 0.993E-04 0.254838 0.817E-03 0.004939 0.130E-04 37683.7154
|
||
|
|
1626 -231.568349 0.992E-04 0.254828 0.816E-03 0.004939 0.130E-04 37693.8562
|
||
|
|
1628 -231.568346 0.991E-04 0.254808 0.816E-03 0.004939 0.130E-04 37715.0876
|
||
|
|
1630 -231.568345 0.990E-04 0.254803 0.815E-03 0.004939 0.130E-04 37720.1944
|
||
|
|
1633 -231.568345 0.988E-04 0.254804 0.813E-03 0.004939 0.129E-04 37739.5888
|
||
|
|
1643 -231.568350 0.987E-04 0.254836 0.812E-03 0.004939 0.129E-04 37740.8367
|
||
|
|
1646 -231.568345 0.986E-04 0.254806 0.811E-03 0.004939 0.129E-04 37812.3198
|
||
|
|
1652 -231.568348 0.982E-04 0.254821 0.808E-03 0.004939 0.129E-04 37823.1916
|
||
|
|
1661 -231.568338 0.978E-04 0.254734 0.805E-03 0.004938 0.128E-04 37878.4613
|
||
|
|
1663 -231.568345 0.979E-04 0.254794 0.805E-03 0.004939 0.128E-04 37881.7410
|
||
|
|
1668 -231.568330 0.978E-04 0.254674 0.804E-03 0.004937 0.128E-04 37889.6468
|
||
|
|
1669 -231.568332 0.978E-04 0.254694 0.804E-03 0.004937 0.128E-04 37896.9841
|
||
|
|
1674 -231.568334 0.976E-04 0.254713 0.803E-03 0.004937 0.128E-04 37923.7288
|
||
|
|
1687 -231.568338 0.973E-04 0.254771 0.801E-03 0.004937 0.127E-04 37972.2147
|
||
|
|
1689 -231.568339 0.972E-04 0.254786 0.800E-03 0.004937 0.127E-04 37982.8501
|
||
|
|
1690 -231.568337 0.972E-04 0.254764 0.800E-03 0.004937 0.127E-04 37985.2960
|
||
|
|
1692 -231.568344 0.972E-04 0.254832 0.801E-03 0.004938 0.127E-04 37998.0059
|
||
|
|
1704 -231.568355 0.970E-04 0.254918 0.799E-03 0.004939 0.127E-04 38052.3851
|
||
|
|
1705 -231.568363 0.965E-04 0.254965 0.795E-03 0.004941 0.126E-04 38055.7387
|
||
|
|
1707 -231.568363 0.964E-04 0.254966 0.794E-03 0.004941 0.126E-04 38069.6110
|
||
|
|
1709 -231.568365 0.963E-04 0.254983 0.793E-03 0.004941 0.126E-04 38072.0112
|
||
|
|
1715 -231.568364 0.961E-04 0.254979 0.792E-03 0.004941 0.126E-04 38098.4589
|
||
|
|
1725 -231.568374 0.958E-04 0.255059 0.790E-03 0.004942 0.125E-04 38148.1590
|
||
|
|
1726 -231.568375 0.957E-04 0.255067 0.789E-03 0.004942 0.125E-04 38162.7521
|
||
|
|
1730 -231.568376 0.956E-04 0.255077 0.788E-03 0.004942 0.125E-04 38175.9409
|
||
|
|
1743 -231.568381 0.951E-04 0.255115 0.784E-03 0.004943 0.124E-04 38240.4901
|
||
|
|
1748 -231.568378 0.950E-04 0.255079 0.783E-03 0.004943 0.124E-04 38249.5734
|
||
|
|
1755 -231.568386 0.949E-04 0.255143 0.782E-03 0.004944 0.124E-04 38270.2701
|
||
|
|
1766 -231.568375 0.946E-04 0.255050 0.780E-03 0.004943 0.124E-04 38332.0960
|
||
|
|
1769 -231.568380 0.945E-04 0.255085 0.779E-03 0.004943 0.124E-04 38340.2758
|
||
|
|
1772 -231.568383 0.944E-04 0.255117 0.778E-03 0.004944 0.123E-04 38351.8302
|
||
|
|
1787 -231.568381 0.939E-04 0.255090 0.774E-03 0.004943 0.123E-04 38416.5392
|
||
|
|
1789 -231.568384 0.939E-04 0.255135 0.774E-03 0.004944 0.123E-04 38425.1125
|
||
|
|
1794 -231.568393 0.937E-04 0.255175 0.772E-03 0.004945 0.123E-04 38452.4196
|
||
|
|
1809 -231.568399 0.933E-04 0.255248 0.769E-03 0.004946 0.122E-04 38502.3802
|
||
|
|
1810 -231.568400 0.933E-04 0.255257 0.769E-03 0.004946 0.122E-04 38510.5780
|
||
|
|
1811 -231.568399 0.933E-04 0.255243 0.769E-03 0.004946 0.122E-04 38533.8141
|
||
|
|
1813 -231.568400 0.931E-04 0.255250 0.768E-03 0.004946 0.122E-04 38541.9383
|
||
|
|
1828 -231.568404 0.926E-04 0.255294 0.763E-03 0.004946 0.121E-04 38594.9134
|
||
|
|
1831 -231.568408 0.925E-04 0.255343 0.762E-03 0.004946 0.121E-04 38597.4393
|
||
|
|
1838 -231.568418 0.924E-04 0.255410 0.762E-03 0.004948 0.121E-04 38628.7563
|
||
|
|
1851 -231.568403 0.922E-04 0.255266 0.760E-03 0.004946 0.120E-04 38675.1525
|
||
|
|
1853 -231.568400 0.921E-04 0.255242 0.759E-03 0.004946 0.120E-04 38679.2051
|
||
|
|
1859 -231.568389 0.920E-04 0.255158 0.758E-03 0.004944 0.120E-04 38708.5724
|
||
|
|
1861 -231.568392 0.919E-04 0.255178 0.758E-03 0.004945 0.120E-04 38732.8265
|
||
|
|
1872 -231.568397 0.918E-04 0.255224 0.756E-03 0.004945 0.120E-04 38769.3677
|
||
|
|
1875 -231.568396 0.916E-04 0.255210 0.755E-03 0.004945 0.120E-04 38784.5454
|
||
|
|
1883 -231.568396 0.914E-04 0.255219 0.754E-03 0.004945 0.119E-04 38799.1121
|
||
|
|
1895 -231.568381 0.901E-04 0.255099 0.743E-03 0.004943 0.118E-04 38847.2093
|
||
|
|
1896 -231.568380 0.901E-04 0.255090 0.743E-03 0.004943 0.118E-04 38853.0819
|
||
|
|
1903 -231.568375 0.900E-04 0.255044 0.742E-03 0.004943 0.118E-04 38903.8097
|
||
|
|
1908 -231.568376 0.898E-04 0.255042 0.740E-03 0.004943 0.117E-04 38928.3546
|
||
|
|
1915 -231.568385 0.896E-04 0.255114 0.739E-03 0.004944 0.117E-04 38938.6148
|
||
|
|
1917 -231.568380 0.897E-04 0.255077 0.739E-03 0.004943 0.117E-04 38942.5655
|
||
|
|
1918 -231.568380 0.896E-04 0.255079 0.739E-03 0.004943 0.117E-04 38947.5453
|
||
|
|
1921 -231.568380 0.896E-04 0.255070 0.738E-03 0.004944 0.117E-04 38960.1081
|
||
|
|
1924 -231.568385 0.896E-04 0.255103 0.738E-03 0.004944 0.117E-04 38969.5401
|
||
|
|
1936 -231.568385 0.893E-04 0.255110 0.735E-03 0.004944 0.117E-04 39025.0718
|
||
|
|
1938 -231.568379 0.893E-04 0.255060 0.735E-03 0.004943 0.117E-04 39028.6308
|
||
|
|
1953 -231.568386 0.888E-04 0.255119 0.732E-03 0.004944 0.116E-04 39080.4791
|
||
|
|
1959 -231.568388 0.886E-04 0.255122 0.730E-03 0.004945 0.116E-04 39112.6500
|
||
|
|
1963 -231.568390 0.885E-04 0.255147 0.729E-03 0.004945 0.116E-04 39116.5359
|
||
|
|
1964 -231.568391 0.884E-04 0.255158 0.728E-03 0.004945 0.116E-04 39131.3502
|
||
|
|
1967 -231.568390 0.883E-04 0.255148 0.728E-03 0.004945 0.116E-04 39138.5966
|
||
|
|
1970 -231.568390 0.882E-04 0.255145 0.727E-03 0.004945 0.115E-04 39170.8605
|
||
|
|
1985 -231.568389 0.878E-04 0.255120 0.723E-03 0.004945 0.115E-04 39199.4132
|
||
|
|
1986 -231.568391 0.878E-04 0.255146 0.723E-03 0.004945 0.115E-04 39205.3116
|
||
|
|
2000 -231.568385 0.874E-04 0.255077 0.721E-03 0.004945 0.114E-04 39251.9242
|
||
|
|
2007 -231.568387 0.873E-04 0.255112 0.721E-03 0.004945 0.114E-04 39277.8631
|
||
|
|
2010 -231.568390 0.873E-04 0.255132 0.720E-03 0.004945 0.114E-04 39288.6825
|
||
|
|
2011 -231.568390 0.873E-04 0.255139 0.720E-03 0.004945 0.114E-04 39295.9558
|
||
|
|
2015 -231.568397 0.873E-04 0.255197 0.720E-03 0.004946 0.114E-04 39306.8257
|
||
|
|
2016 -231.568398 0.872E-04 0.255200 0.720E-03 0.004946 0.114E-04 39319.7886
|
||
|
|
2025 -231.568402 0.870E-04 0.255241 0.718E-03 0.004947 0.114E-04 39346.3851
|
||
|
|
2033 -231.568398 0.868E-04 0.255197 0.716E-03 0.004946 0.113E-04 39370.3468
|
||
|
|
2035 -231.568397 0.867E-04 0.255191 0.716E-03 0.004946 0.113E-04 39378.0470
|
||
|
|
2048 -231.568390 0.865E-04 0.255127 0.713E-03 0.004945 0.113E-04 39424.5308
|
||
|
|
2055 -231.568389 0.863E-04 0.255122 0.712E-03 0.004945 0.113E-04 39451.3228
|
||
|
|
2057 -231.568390 0.862E-04 0.255133 0.711E-03 0.004945 0.113E-04 39462.2404
|
||
|
|
2059 -231.568390 0.862E-04 0.255123 0.711E-03 0.004945 0.113E-04 39490.0081
|
||
|
|
2062 -231.568388 0.862E-04 0.255115 0.711E-03 0.004945 0.113E-04 39492.6557
|
||
|
|
2073 -231.568395 0.860E-04 0.255182 0.709E-03 0.004946 0.112E-04 39517.9578
|
||
|
|
2080 -231.568403 0.858E-04 0.255256 0.708E-03 0.004947 0.112E-04 39541.5261
|
||
|
|
2083 -231.568404 0.858E-04 0.255264 0.708E-03 0.004947 0.112E-04 39551.9055
|
||
|
|
2096 -231.568414 0.855E-04 0.255342 0.706E-03 0.004948 0.112E-04 39595.8232
|
||
|
|
2103 -231.568421 0.854E-04 0.255419 0.705E-03 0.004949 0.112E-04 39616.2327
|
||
|
|
2107 -231.568420 0.853E-04 0.255397 0.704E-03 0.004949 0.111E-04 39631.7728
|
||
|
|
2117 -231.568397 0.848E-04 0.255217 0.700E-03 0.004946 0.111E-04 39667.2915
|
||
|
|
2119 -231.568395 0.847E-04 0.255200 0.700E-03 0.004945 0.111E-04 39675.8021
|
||
|
|
2135 -231.568383 0.844E-04 0.255122 0.697E-03 0.004944 0.110E-04 39694.0988
|
||
|
|
2150 -231.568381 0.840E-04 0.255098 0.694E-03 0.004943 0.110E-04 39700.6894
|
||
|
|
2158 -231.568386 0.838E-04 0.255155 0.692E-03 0.004944 0.109E-04 39716.7646
|
||
|
|
2187 -231.568380 0.834E-04 0.255110 0.689E-03 0.004943 0.109E-04 39781.0706
|
||
|
|
2202 -231.568375 0.832E-04 0.255070 0.687E-03 0.004942 0.109E-04 39790.2941
|
||
|
|
2234 -231.568378 0.826E-04 0.255107 0.682E-03 0.004942 0.108E-04 39845.7454
|
||
|
|
2256 -231.568386 0.822E-04 0.255167 0.678E-03 0.004943 0.108E-04 39879.4930
|
||
|
|
2271 -231.568384 0.820E-04 0.255133 0.676E-03 0.004943 0.107E-04 39886.9179
|
||
|
|
2312 -231.568387 0.810E-04 0.255155 0.668E-03 0.004944 0.106E-04 39897.3642
|
||
|
|
2314 -231.568391 0.809E-04 0.255190 0.668E-03 0.004944 0.106E-04 39950.1427
|
||
|
|
2319 -231.568389 0.808E-04 0.255175 0.666E-03 0.004944 0.106E-04 39969.5974
|
||
|
|
2351 -231.568400 0.801E-04 0.255277 0.661E-03 0.004945 0.105E-04 40011.2060
|
||
|
|
2354 -231.568399 0.801E-04 0.255276 0.661E-03 0.004945 0.105E-04 40012.9637
|
||
|
|
2362 -231.568408 0.799E-04 0.255339 0.659E-03 0.004946 0.104E-04 40026.1129
|
||
|
|
2379 -231.568421 0.797E-04 0.255447 0.658E-03 0.004948 0.104E-04 40043.5140
|
||
|
|
2389 -231.568415 0.787E-04 0.255368 0.650E-03 0.004948 0.103E-04 40050.8265
|
||
|
|
2424 -231.568419 0.780E-04 0.255391 0.644E-03 0.004948 0.102E-04 40063.9898
|
||
|
|
2430 -231.568420 0.780E-04 0.255412 0.644E-03 0.004948 0.102E-04 40067.0768
|
||
|
|
2431 -231.568421 0.779E-04 0.255427 0.644E-03 0.004948 0.102E-04 40128.1419
|
||
|
|
2448 -231.568418 0.777E-04 0.255397 0.641E-03 0.004948 0.101E-04 40152.7271
|
||
|
|
2475 -231.568414 0.772E-04 0.255369 0.637E-03 0.004947 0.101E-04 40179.5998
|
||
|
|
2486 -231.568412 0.770E-04 0.255343 0.636E-03 0.004947 0.101E-04 40208.0863
|
||
|
|
2499 -231.568409 0.769E-04 0.255345 0.635E-03 0.004947 0.100E-04 40242.9030
|
||
|
|
2549 -231.568399 0.761E-04 0.255260 0.629E-03 0.004945 0.994E-05 40281.3298
|
||
|
|
2553 -231.568400 0.760E-04 0.255270 0.628E-03 0.004945 0.993E-05 40284.9109
|
||
|
|
2559 -231.568404 0.759E-04 0.255305 0.627E-03 0.004946 0.992E-05 40308.6223
|
||
|
|
2576 -231.568405 0.757E-04 0.255311 0.625E-03 0.004946 0.989E-05 40321.8965
|
||
|
|
2593 -231.568402 0.754E-04 0.255304 0.623E-03 0.004945 0.986E-05 40336.8923
|
||
|
|
2596 -231.568403 0.754E-04 0.255309 0.622E-03 0.004946 0.985E-05 40349.1333
|
||
|
|
2607 -231.568403 0.751E-04 0.255303 0.621E-03 0.004946 0.982E-05 40366.0290
|
||
|
|
2617 -231.568409 0.751E-04 0.255346 0.620E-03 0.004946 0.981E-05 40395.6278
|
||
|
|
2629 -231.568410 0.749E-04 0.255359 0.618E-03 0.004946 0.979E-05 40406.9906
|
||
|
|
2641 -231.568415 0.747E-04 0.255402 0.617E-03 0.004947 0.976E-05 40415.5109
|
||
|
|
2669 -231.568411 0.743E-04 0.255369 0.614E-03 0.004947 0.970E-05 40465.2597
|
||
|
|
2688 -231.568417 0.732E-04 0.255437 0.606E-03 0.004947 0.955E-05 40473.2539
|
||
|
|
2698 -231.568417 0.731E-04 0.255441 0.605E-03 0.004947 0.953E-05 40493.7940
|
||
|
|
2710 -231.568415 0.729E-04 0.255402 0.603E-03 0.004947 0.950E-05 40528.9390
|
||
|
|
2730 -231.568420 0.725E-04 0.255446 0.600E-03 0.004948 0.946E-05 40546.1772
|
||
|
|
2751 -231.568409 0.723E-04 0.255344 0.598E-03 0.004946 0.942E-05 40572.3483
|
||
|
|
2759 -231.568410 0.721E-04 0.255361 0.597E-03 0.004946 0.940E-05 40578.2582
|
||
|
|
2765 -231.568414 0.721E-04 0.255386 0.597E-03 0.004947 0.940E-05 40585.1919
|
||
|
|
2793 -231.568407 0.718E-04 0.255327 0.595E-03 0.004946 0.936E-05 40639.6191
|
||
|
|
2799 -231.568411 0.718E-04 0.255365 0.594E-03 0.004947 0.935E-05 40652.9262
|
||
|
|
2821 -231.568421 0.716E-04 0.255452 0.593E-03 0.004948 0.932E-05 40662.7168
|
||
|
|
2843 -231.568421 0.712E-04 0.255464 0.590E-03 0.004948 0.927E-05 40697.8269
|
||
|
|
2848 -231.568417 0.712E-04 0.255433 0.590E-03 0.004947 0.927E-05 40711.3336
|
||
|
|
2860 -231.568421 0.712E-04 0.255456 0.589E-03 0.004948 0.927E-05 40732.4277
|
||
|
|
2878 -231.568409 0.709E-04 0.255354 0.587E-03 0.004946 0.924E-05 40747.0933
|
||
|
|
2886 -231.568410 0.708E-04 0.255366 0.587E-03 0.004946 0.922E-05 40759.6985
|
||
|
|
2925 -231.568395 0.706E-04 0.255245 0.585E-03 0.004944 0.919E-05 40807.1947
|
||
|
|
2929 -231.568396 0.705E-04 0.255264 0.584E-03 0.004944 0.918E-05 40820.8706
|
||
|
|
2935 -231.568396 0.705E-04 0.255257 0.584E-03 0.004944 0.918E-05 40832.4161
|
||
|
|
2942 -231.568401 0.704E-04 0.255305 0.583E-03 0.004945 0.917E-05 40850.5941
|
||
|
|
2967 -231.568414 0.701E-04 0.255437 0.581E-03 0.004946 0.913E-05 40897.6848
|
||
|
|
2992 -231.568417 0.698E-04 0.255441 0.578E-03 0.004947 0.908E-05 40901.5616
|
||
|
|
3002 -231.568418 0.696E-04 0.255457 0.577E-03 0.004947 0.906E-05 40918.7643
|
||
|
|
3013 -231.568421 0.694E-04 0.255492 0.575E-03 0.004947 0.903E-05 40938.1690
|
||
|
|
3049 -231.568425 0.691E-04 0.255520 0.573E-03 0.004948 0.899E-05 40981.4834
|
||
|
|
3050 -231.568428 0.692E-04 0.255548 0.573E-03 0.004948 0.900E-05 41072.4589
|
||
|
|
3108 -231.568415 0.676E-04 0.255465 0.561E-03 0.004946 0.879E-05 41073.6236
|
||
|
|
3155 -231.568429 0.670E-04 0.255561 0.556E-03 0.004948 0.871E-05 41079.4211
|
||
|
|
3156 -231.568430 0.670E-04 0.255569 0.556E-03 0.004948 0.871E-05 41081.7685
|
||
|
|
3161 -231.568429 0.670E-04 0.255566 0.556E-03 0.004948 0.870E-05 41084.1483
|
||
|
|
3170 -231.568423 0.670E-04 0.255514 0.556E-03 0.004947 0.871E-05 41085.1929
|
||
|
|
========== ======================= ===================== ===================== ===========
|
||
|
|
Overlap of perturbed states:
|
||
|
|
4.947272302465128E-003
|
||
|
|
-------
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.060799 GB ] [ VIRT MEM : 38.406506 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 45351.755187 s ] [ CPU TIME: 5241478.467861 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of generators 41942938
|
||
|
|
* Number of comb teeth 100
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 27.060810 GB ] [ VIRT MEM : 38.406506 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 45352.651431 s ] [ CPU TIME: 5241479.363816 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of selectors 41942938
|
||
|
|
* pt2_n_tasks_max 870
|
||
|
|
Using 1/c_max^2 weight in selection
|
||
|
|
# Total weight 1.000000
|
||
|
|
* Correlation ratio 0.9592635271759894
|
||
|
|
|
||
|
|
Summary at N_det = 41943040
|
||
|
|
-----------------------------------
|
||
|
|
|
||
|
|
# ============ =============================
|
||
|
|
State 1
|
||
|
|
# ============ =============================
|
||
|
|
# E -231.53378869
|
||
|
|
# PT2 -0.03463384 0.00006697
|
||
|
|
# rPT2 -0.03446334 0.00006664
|
||
|
|
#
|
||
|
|
# E+PT2 -231.56842253 0.00006697
|
||
|
|
# E+rPT2 -231.56825203 0.00006664
|
||
|
|
# ============ =============================
|
||
|
|
|
||
|
|
N_det = 41943040
|
||
|
|
N_states = 1
|
||
|
|
|
||
|
|
* State 1
|
||
|
|
< S^2 > = 2.778607794924079E-003
|
||
|
|
E = -231.533788686210
|
||
|
|
Variance = 0.255510465546630 +/- 5.557684501940768E-004
|
||
|
|
PT norm = 7.033684882382156E-002 +/- 6.187841917642559E-005
|
||
|
|
PT2 = -3.463384440841503E-002 +/- 6.697165941311109E-005
|
||
|
|
rPT2 = -3.446334485695392E-002 +/- 6.664196347303904E-005
|
||
|
|
E+PT2 = -231.568422530618 +/- 6.697165941311109E-005
|
||
|
|
E+rPT2 = -231.568252031066 +/- 6.664196347303904E-005
|
||
|
|
|
||
|
|
-----
|
||
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.623379 GB ] [ VIRT MEM : 38.406506 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 45376.267394 s ] [ CPU TIME: 5244161.109406 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 = 203.879818464995
|
||
|
|
Ven = -945.364583253308
|
||
|
|
Vee = 278.510301809869
|
||
|
|
Vecp = 0.000000000000000E+000
|
||
|
|
T = 231.440674292234
|
||
|
|
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.623581 GB ] [ VIRT MEM : 38.406506 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 45502.180068 s ] [ CPU TIME: 5260276.379493 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.623589 GB ] [ VIRT MEM : 38.406506 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 45502.198409 s ] [ CPU TIME: 5260278.706614 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.623589 GB ] [ VIRT MEM : 38.406506 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 45502.206167 s ] [ CPU TIME: 5260279.685166 s ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 28.623592 GB ] [ VIRT MEM : 38.406506 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 45502.571847 s ] [ CPU TIME: 5260326.103429 s ] <<<<< ..
|
||
|
|
|
||
|
|
* Number of unique alpha determinants 3441296
|
||
|
|
* Number of unique beta determinants 3438656
|
||
|
|
* Saved determinants 83886080
|
||
|
|
|
||
|
|
.. >>>>> [ RES MEM : 41.664482 GB ] [ VIRT MEM : 51.723141 GB ] <<<<< ..
|
||
|
|
.. >>>>> [ WALL TIME: 50252.350205 s ] [ CPU TIME: 5277857.558135 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) 135.5632792450488
|
||
|
|
|
||
|
|
===== ================ =========== ===========
|
||
|
|
Iter Energy S^2 Residual
|
||
|
|
===== ================ =========== ===========
|
||
|
|
0 -231.5337886862 0.002779 0.115E-02
|
||
|
|
1 -231.5411564317 0.002332 0.894E-04
|
||
|
|
2 -231.5413096948 0.002351 0.828E-05
|
||
|
|
3 -231.5413322182 0.002371 0.121E-05
|
||
|
|
4 -231.5413374556 0.002372 0.321E-06
|
||
|
|
5 -231.5413387305 0.002370 0.742E-07
|
||
|
|
6 -231.5413390220 0.002368 0.196E-07
|
||
|
|
7 -231.5413391019 0.002369 0.561E-08
|