646 lines
34 KiB
Plaintext
646 lines
34 KiB
Plaintext
Date: 21/12/2020 00:15:14
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===============
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Quantum Package
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===============
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Git Commit: Fix space in size for EZFIO.cfg
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Git Date : Fri Oct 16 14:24:01 2020 +0200
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Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
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EZFIO Dir : pyrimidine.restart
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Task server running : tcp://172.28.1.89:41279
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* mo_num 104
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043540 s ] [ CPU TIME: 2.878997 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.061628 s ] [ CPU TIME: 4.033308 s ] <<<<< ..
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* N_int 2
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MO map initialized: 14908530
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.064568 s ] [ CPU TIME: 4.221962 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011112 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.086584 s ] [ CPU TIME: 5.628137 s ] <<<<< ..
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AO map initialized : 18638565
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011429 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.106759 s ] [ CPU TIME: 6.913091 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011471 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.112768 s ] [ CPU TIME: 7.308570 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011501 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.117493 s ] [ CPU TIME: 7.594310 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011555 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.121860 s ] [ CPU TIME: 7.843354 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011723 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.126674 s ] [ CPU TIME: 8.161250 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.011723 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.127704 s ] [ CPU TIME: 8.230616 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013199 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.246369 s ] [ CPU TIME: 14.780020 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013367 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.249800 s ] [ CPU TIME: 15.003523 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013393 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.255119 s ] [ CPU TIME: 15.349824 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.013405 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.257943 s ] [ CPU TIME: 15.533952 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 0.000000 1.278060
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C 6.000000 0.000000 0.000000 -1.378035
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C 6.000000 0.000000 1.181508 -0.650197
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C 6.000000 0.000000 -1.181508 -0.650197
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N 7.000000 0.000000 1.197074 0.685918
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N 7.000000 0.000000 -1.197074 0.685918
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H 1.000000 0.000000 0.000000 2.358968
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H 1.000000 0.000000 0.000000 -2.456022
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H 1.000000 0.000000 2.143958 -1.144884
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H 1.000000 0.000000 -2.143958 -1.144884
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================ ============ ============ ============ ============
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Sorting the map
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AO integrals provided:
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Size of AO map : 112.042655944824 MB
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Number of AO integrals : 9707418
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cpu time : 368.947082000000 s
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wall time : 5.91728591918945 s ( x 62.3507275191019 )
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AO -> MO integrals transformation
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---------------------------------
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Read mo_coef
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.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.128277 GB ] [ VIRT MEM : 5.191429 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 6.073379 s ] [ CPU TIME: 377.679696 s ] <<<<< ..
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Buffers : 39.22267 MB / core
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51.81818 % in 2.86810684204102 s 2.433395385742188E-002 MB
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69.09091 % in 4.66616201400757 s 173.242374420166 MB
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Molecular integrals provided:
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Size of MO map 173.067203521729 MB
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Number of MO integrals: 9012262
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cpu time : 384.841953000000 s
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wall time : 6.53830718994141 s ( x 58.8595705004568 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.842941 GB ] [ VIRT MEM : 5.969452 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 12.850150 s ] [ CPU TIME: 775.259711 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.842941 GB ] [ VIRT MEM : 5.969452 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 13.034284 s ] [ CPU TIME: 775.260595 s ] <<<<< ..
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* Number of determinants 41942721
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* Dimension of the psi arrays 41942721
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Read psi_coef 41942721 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.466362 GB ] [ VIRT MEM : 6.594460 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 98.993062 s ] [ CPU TIME: 1996.428916 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.466362 GB ] [ VIRT MEM : 6.594460 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 98.993709 s ] [ CPU TIME: 1996.429378 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.966682 GB ] [ VIRT MEM : 9.094467 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 430.866343 s ] [ CPU TIME: 6455.650301 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.966755 GB ] [ VIRT MEM : 9.094467 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 430.942585 s ] [ CPU TIME: 6460.312766 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 3.966755 GB ] [ VIRT MEM : 9.094467 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 430.943396 s ] [ CPU TIME: 6460.368686 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.214470 GB ] [ VIRT MEM : 10.344471 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 435.344324 s ] [ CPU TIME: 6628.867331 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.228569 GB ] [ VIRT MEM : 10.362083 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 435.348120 s ] [ CPU TIME: 6629.118479 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.228569 GB ] [ VIRT MEM : 10.362083 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 435.348972 s ] [ CPU TIME: 6629.179658 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.228569 GB ] [ VIRT MEM : 10.362083 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 435.357575 s ] [ CPU TIME: 6629.789460 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 5.228569 GB ] [ VIRT MEM : 10.362083 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 435.358410 s ] [ CPU TIME: 6629.849118 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.228569 GB ] [ VIRT MEM : 10.362083 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 435.372840 s ] [ CPU TIME: 6630.870705 s ] <<<<< ..
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Read n_states_diag
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* Number of unique beta determinants 3474418
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* Number of unique alpha determinants 3462178
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.475761 GB ] [ VIRT MEM : 20.110363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 472.435946 s ] [ CPU TIME: 7470.641897 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.475761 GB ] [ VIRT MEM : 20.110363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 472.452910 s ] [ CPU TIME: 7470.642782 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.478138 GB ] [ VIRT MEM : 20.176582 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 472.634313 s ] [ CPU TIME: 7483.357292 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.478138 GB ] [ VIRT MEM : 20.176582 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 472.635108 s ] [ CPU TIME: 7483.413583 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 12.478729 GB ] [ VIRT MEM : 20.176582 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 472.656024 s ] [ CPU TIME: 7483.765971 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 12.478729 GB ] [ VIRT MEM : 20.176582 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 472.668542 s ] [ CPU TIME: 7484.640867 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 14.604660 GB ] [ VIRT MEM : 25.858059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17234.705325 s ] [ CPU TIME: 1133631.671259 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 14.604660 GB ] [ VIRT MEM : 25.858059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17234.734536 s ] [ CPU TIME: 1133631.672224 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 14.604660 GB ] [ VIRT MEM : 25.858059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17235.199074 s ] [ CPU TIME: 1133631.673682 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.604660 GB ] [ VIRT MEM : 25.858059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17235.199348 s ] [ CPU TIME: 1133631.673897 s ] <<<<< ..
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* Nuclear repulsion energy 209.2515402687162
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 14.604660 GB ] [ VIRT MEM : 25.858059 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17235.873315 s ] [ CPU TIME: 1133631.675861 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.948620 GB ] [ VIRT MEM : 28.201828 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17238.169483 s ] [ CPU TIME: 1133659.230751 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 16.948620 GB ] [ VIRT MEM : 28.201828 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17238.191254 s ] [ CPU TIME: 1133659.231728 s ] <<<<< ..
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* Target maximum memory (GB) 2000
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 16.948620 GB ] [ VIRT MEM : 28.201828 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17238.214322 s ] [ CPU TIME: 1133659.232895 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 18.198650 GB ] [ VIRT MEM : 29.451832 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17239.168501 s ] [ CPU TIME: 1133660.172225 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 18.502728 GB ] [ VIRT MEM : 29.764336 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17240.433132 s ] [ CPU TIME: 1133750.967537 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 18.502728 GB ] [ VIRT MEM : 29.764336 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17240.490001 s ] [ CPU TIME: 1133754.996037 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 18.502728 GB ] [ VIRT MEM : 29.764336 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17240.496755 s ] [ CPU TIME: 1133755.474329 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.502728 GB ] [ VIRT MEM : 29.764336 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 17240.497113 s ] [ CPU TIME: 1133755.500681 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 41942721
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* Number of threads for diagonalization 72
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* Memory(Gb) 65.88867154344916
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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1 -263.4596811597 0.006260 0.745E-10
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2 -263.4596811600 0.006260 0.243E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 44.133453 GB ] [ VIRT MEM : 77.921528 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 50668.050086 s ] [ CPU TIME: 3377908.039021 s ] <<<<< ..
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.. >>>>> [ RES MEM : 18.196224 GB ] [ VIRT MEM : 29.484009 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 50670.258073 s ] [ CPU TIME: 3377914.331609 s ] <<<<< ..
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* Energy of state 1 -263.4596811600173
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* S^2 of state 1 0.6260391867782229E-02
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* Saved determinants 41942721
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--------------------------------------------------------------------------------
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 16.635002 GB ] [ VIRT MEM : 27.922512 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51191.489887 s ] [ CPU TIME: 3383726.066673 s ] <<<<< ..
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Using pt2-matching weight in selection
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# PT2 weight 1.000000
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# Total weight 1.000000
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.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
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.. >>>>> [ RES MEM : 16.635002 GB ] [ VIRT MEM : 27.922512 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51191.517989 s ] [ CPU TIME: 3383728.028555 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 14.549042 GB ] [ VIRT MEM : 20.661934 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51213.406988 s ] [ CPU TIME: 3384289.869027 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.549042 GB ] [ VIRT MEM : 20.661934 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51213.433284 s ] [ CPU TIME: 3384291.734162 s ] <<<<< ..
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* Number of generators 41928762
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.. >>>>> [ RES MEM : 14.549042 GB ] [ VIRT MEM : 20.661934 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51213.527996 s ] [ CPU TIME: 3384298.536875 s ] <<<<< ..
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* Number of selectors 41928762
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* Number of comb teeth 100
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* Number of core MOs 6
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* pt2_n_tasks_max 870
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* PT2 Energy denominator -263.4596811600173
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.. >>>>> [ RES MEM : 25.801247 GB ] [ VIRT MEM : 31.915241 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51243.053520 s ] [ CPU TIME: 3385536.336609 s ] <<<<< ..
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* Number of generators 41928762
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.. >>>>> [ RES MEM : 25.801247 GB ] [ VIRT MEM : 31.915241 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 51243.144856 s ] [ CPU TIME: 3385536.427666 s ] <<<<< ..
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* Number of selectors 41928762
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* Number of comb teeth 100
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* pt2_n_tasks_max 870
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* Number of tasks 42657929
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* Number of fragmented tasks 11174
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* Number of threads for PT2 72
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* Memory (Gb) 36.89305704735219
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========== ================= =========== =============== =============== =================
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Samples Energy Stat. Err Variance Norm Seconds
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========== ================= =========== =============== =============== =================
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* Number of virtual MOs 0
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* Number of active MOs 98
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Active MOs:
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7 8 9 10 11 12
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13 14 15 16 17 18
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19 20 21 22 23 24
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25 26 27 28 29 30
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31 32 33 34 35 36
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37 38 39 40 41 42
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43 44 45 46 47 48
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49 50 51 52 53 54
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55 56 57 58 59 60
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61 62 63 64 65 66
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67 68 69 70 71 72
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73 74 75 76 77 78
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79 80 81 82 83 84
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85 86 87 88 89 90
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91 92 93 94 95 96
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97 98 99 100 101 102
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103 104
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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|
|
|
.. >>>>> [ RES MEM : 48.037037 GB ] [ VIRT MEM : 54.162552 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 51378.961524 s ] [ CPU TIME: 3387034.706404 s ] <<<<< ..
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|
|
|
3 -263.5460364424 0.856E-03 0.6995346022 0.0109408768 4958.8376
|
|
4 -263.5465863902 0.614E-03 0.7061244524 0.0109710412 5980.7222
|
|
5 -263.5459719659 0.823E-03 0.7010227381 0.0108961226 6830.8505
|
|
6 -263.5458575249 0.763E-03 0.6980582766 0.0109164203 7803.7766
|
|
7 -263.5466751821 0.113E-02 0.7066046461 0.0109963211 8613.5756
|
|
8 -263.5467044981 0.973E-03 0.7061614195 0.0110110022 9555.2968
|
|
9 -263.5465756666 0.928E-03 0.7068322646 0.0109697379 10283.8486
|
|
10 -263.5461990043 0.892E-03 0.7045256055 0.0109084036 10806.0925
|
|
12 -263.5462825499 0.701E-03 0.7070781207 0.0108968092 11405.1784
|
|
13 -263.5460239714 0.695E-03 0.7038469166 0.0108795646 11583.7004
|
|
14 -263.5459719456 0.645E-03 0.7038097544 0.0108675165 12265.1333
|
|
15 -263.5456833250 0.630E-03 0.6995514355 0.0108577470 12758.0206
|
|
16 -263.5454507422 0.635E-03 0.6977858964 0.0108258239 13047.7425
|
|
18 -263.5455310023 0.621E-03 0.6981416891 0.0108404842 13429.3642
|
|
19 -263.5454826119 0.589E-03 0.6973524906 0.0108410911 14216.6856
|
|
20 -263.5453854252 0.548E-03 0.6964606167 0.0108315181 14790.4815
|
|
21 -263.5455393894 0.543E-03 0.6977194664 0.0108513136 15097.8826
|
|
22 -263.5454421966 0.527E-03 0.6966698747 0.0108415294 15114.8447
|
|
23 -263.5456400113 0.539E-03 0.6983736267 0.0108684147 15329.0119
|
|
24 -263.5457367289 0.525E-03 0.6988529802 0.0108840068 15780.5792
|
|
25 -263.5458444623 0.515E-03 0.6999798328 0.0108957666 16010.1278
|
|
26 -263.5457527120 0.497E-03 0.6992640563 0.0108853115 16213.1390
|
|
27 -263.5458841468 0.496E-03 0.7005111572 0.0109000750 16787.4446
|
|
28 -263.5457628735 0.494E-03 0.6992961218 0.0108875443 17423.3211
|
|
29 -263.5458448111 0.483E-03 0.6998624411 0.0108995090 18016.8550
|
|
30 -263.5457203441 0.471E-03 0.6985089671 0.0108882443 18542.1283
|
|
31 -263.5456287582 0.465E-03 0.6975773929 0.0108805948 18799.0995
|
|
32 -263.5455481359 0.457E-03 0.6970605653 0.0108683856 19245.5621
|
|
33 -263.5454559067 0.469E-03 0.6966264827 0.0108540367 19453.4995
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|
34 -263.5454922854 0.456E-03 0.6970444006 0.0108569656 20005.6127
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|
35 -263.5454867133 0.441E-03 0.6967984849 0.0108595090 20280.6037
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|
36 -263.5455307390 0.431E-03 0.6974950603 0.0108610786 20413.9066
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|
37 -263.5455739683 0.421E-03 0.6979736260 0.0108649605 20820.8616
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|
38 -263.5456438853 0.406E-03 0.6983999947 0.0108756657 21193.8196
|
|
41 -263.5456333829 0.385E-03 0.6978562393 0.0108802847 21557.7066
|
|
42 -263.5456544155 0.376E-03 0.6980056892 0.0108823247 21925.9001
|
|
43 -263.5456896832 0.387E-03 0.6984657647 0.0108833284 22411.6566
|
|
44 -263.5456841706 0.378E-03 0.6983438516 0.0108829936 22777.9214
|
|
46 -263.5455575802 0.383E-03 0.6970069700 0.0108718706 23306.6990
|
|
48 -263.5456099060 0.387E-03 0.6975614325 0.0108771962 23473.7887
|
|
49 -263.5455954838 0.380E-03 0.6975701210 0.0108737575 23662.9317
|
|
50 -263.5455353144 0.386E-03 0.6970629714 0.0108657200 23907.8992
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|
51 -263.5455139333 0.379E-03 0.6968604144 0.0108632428 24124.1883
|
|
52 -263.5455486479 0.366E-03 0.6972338932 0.0108657994 24266.6965
|
|
53 -263.5455907319 0.362E-03 0.6976604107 0.0108697288 24596.5256
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|
54 -263.5455519988 0.357E-03 0.6972412562 0.0108666714 24648.0792
|
|
55 -263.5455512432 0.350E-03 0.6973727597 0.0108650380 24761.7165
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|
56 -263.5455634476 0.344E-03 0.6975206539 0.0108655172 25298.1820
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|
59 -263.5455841346 0.333E-03 0.6974368348 0.0108719675 25339.5256
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|
60 -263.5455070955 0.337E-03 0.6966207447 0.0108644445 25595.6348
|
|
61 -263.5454300583 0.329E-03 0.6958740950 0.0108576161 25647.1398
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|
62 -263.5453923329 0.326E-03 0.6955166045 0.0108534227 26030.4137
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|
64 -263.5453655951 0.316E-03 0.6951851006 0.0108510203 26176.2527
|
|
65 -263.5453530458 0.311E-03 0.6950778072 0.0108502894 26341.0857
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|
67 -263.5454240857 0.306E-03 0.6957428987 0.0108579712 26750.4125
|
|
70 -263.5453262632 0.292E-03 0.6947594564 0.0108478677 26992.9599
|
|
72 -263.5453496347 0.285E-03 0.6950220884 0.0108504329 27211.4546
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|
73 -263.5452562151 0.291E-03 0.6941681605 0.0108396740 27528.1490
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|
77 -263.5452432909 0.283E-03 0.6941728616 0.0108360852 27720.5797
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|
78 -263.5452530902 0.280E-03 0.6942651949 0.0108370365 27837.8885
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|
79 -263.5452063117 0.280E-03 0.6938615442 0.0108316582 27841.6096
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|
80 -263.5451772884 0.278E-03 0.6935574167 0.0108288207 28070.4977
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|
81 -263.5451029730 0.274E-03 0.6927423491 0.0108223745 28130.7946
|
|
82 -263.5451017264 0.271E-03 0.6927544586 0.0108217032 28264.9554
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|
83 -263.5450923752 0.268E-03 0.6927076415 0.0108198953 28299.2111
|
|
84 -263.5451397380 0.269E-03 0.6932862626 0.0108232858 28470.6626
|
|
85 -263.5452076091 0.274E-03 0.6940185890 0.0108297499 28602.5607
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|
86 -263.5452462159 0.274E-03 0.6944269033 0.0108331660 28748.3026
|
|
87 -263.5452579957 0.271E-03 0.6944928114 0.0108351103 28903.9206
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|
89 -263.5453658856 0.263E-03 0.6956003618 0.0108457744 29049.0302
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|
91 -263.5453450806 0.258E-03 0.6953935527 0.0108439053 29235.0199
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|
92 -263.5453387242 0.255E-03 0.6954016773 0.0108422830 29375.6967
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|
93 -263.5453379426 0.248E-03 0.6953905440 0.0108422589 29506.4190
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|
95 -263.5453109526 0.244E-03 0.6950445256 0.0108406408 29606.4577
|
|
96 -263.5452873109 0.243E-03 0.6948069139 0.0108381591 29697.1144
|
|
97 -263.5453174510 0.242E-03 0.6950770491 0.0108416079 29841.8300
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|
98 -263.5452944755 0.241E-03 0.6948601653 0.0108388946 30011.2626
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|
100 -263.5452791544 0.238E-03 0.6946818923 0.0108374011 30047.9396
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|
101 -263.5452518149 0.237E-03 0.6944210041 0.0108344196 30152.4037
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|
103 -263.5452367367 0.234E-03 0.6942574827 0.0108325666 30317.8676
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|
104 -263.5452232409 0.232E-03 0.6941463342 0.0108309001 30512.8506
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|
105 -263.5452483095 0.231E-03 0.6944260106 0.0108331247 30676.8645
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|
106 -263.5452630395 0.230E-03 0.6946172234 0.0108339145 30689.3676
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|
107 -263.5452708480 0.228E-03 0.6946560398 0.0108351032 30777.8587
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|
108 -263.5452663716 0.223E-03 0.6945032516 0.0108361441 30787.5388
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|
109 -263.5452220479 0.225E-03 0.6940521576 0.0108316439 30863.8223
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110 -263.5451808468 0.227E-03 0.6936279181 0.0108275929 30953.7477
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111 -263.5451867756 0.225E-03 0.6936718936 0.0108284967 31122.7636
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112 -263.5451543665 0.225E-03 0.6933496900 0.0108250544 31160.2434
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113 -263.5451179968 0.226E-03 0.6930027834 0.0108209525 31295.3628
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114 -263.5451254760 0.224E-03 0.6930172493 0.0108224541 31467.7851
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115 -263.5451200833 0.222E-03 0.6929564312 0.0108219659 31531.5300
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117 -263.5451240445 0.220E-03 0.6930989894 0.0108211839 31654.9019
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|
118 -263.5451553928 0.214E-03 0.6933763909 0.0108250961 31675.7487
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|
119 -263.5451564404 0.212E-03 0.6934110286 0.0108248904 31677.3006
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|
120 -263.5451526204 0.210E-03 0.6933650507 0.0108246144 31897.0450
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121 -263.5451412649 0.209E-03 0.6933056870 0.0108229331 31899.7626
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|
122 -263.5451277950 0.207E-03 0.6932115414 0.0108211890 32017.7467
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123 -263.5451249820 0.206E-03 0.6931523223 0.0108212143 32176.6557
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|
124 -263.5451722648 0.209E-03 0.6936622660 0.0108258917 32370.2727
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|
125 -263.5451811459 0.208E-03 0.6936739312 0.0108277256 32538.6798
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126 -263.5451287506 0.199E-03 0.6931769346 0.0108219494 32779.9350
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|
127 -263.5451320390 0.198E-03 0.6932161510 0.0108222349 32831.0846
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128 -263.5451367071 0.196E-03 0.6932795901 0.0108224465 32965.1015
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|
131 -263.5451582044 0.193E-03 0.6935563702 0.0108236399 33134.1241
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134 -263.5452207873 0.191E-03 0.6941074620 0.0108318090 33294.5006
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135 -263.5452324655 0.190E-03 0.6942455834 0.0108325392 33343.0737
|
|
136 -263.5452326494 0.189E-03 0.6942457626 0.0108326388 33465.4938
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137 -263.5452430795 0.188E-03 0.6943042285 0.0108343251 33674.9178
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|
138 -263.5452451855 0.186E-03 0.6943592177 0.0108341646 33809.8123
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141 -263.5451981236 0.182E-03 0.6938790948 0.0108291137 33893.7420
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142 -263.5451906170 0.181E-03 0.6937743423 0.0108285589 34005.3626
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143 -263.5452136477 0.181E-03 0.6940469615 0.0108303272 34174.1431
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144 -263.5452158709 0.180E-03 0.6940717625 0.0108305461 34224.0572
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145 -263.5452069726 0.179E-03 0.6939868081 0.0108294905 34253.5521
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146 -263.5451980566 0.178E-03 0.6938893593 0.0108287135 34344.2440
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147 -263.5451881178 0.177E-03 0.6937912851 0.0108276842 34495.3716
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148 -263.5451874185 0.175E-03 0.6937413390 0.0108280901 34609.5781
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149 -263.5451754629 0.175E-03 0.6936136086 0.0108269261 34706.1177
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151 -263.5451865777 0.175E-03 0.6938372657 0.0108266170 34947.6850
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152 -263.5452036620 0.175E-03 0.6940104823 0.0108285348 34964.9612
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153 -263.5452028213 0.174E-03 0.6939865543 0.0108286012 35132.7618
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154 -263.5452242432 0.174E-03 0.6942724119 0.0108300727 35295.3766
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155 -263.5452504695 0.175E-03 0.6945516093 0.0108326603 35455.2657
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156 -263.5452263373 0.175E-03 0.6942934822 0.0108303061 35539.0637
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157 -263.5452301047 0.174E-03 0.6942967785 0.0108311043 35617.3097
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158 -263.5452329994 0.173E-03 0.6943345630 0.0108312640 35706.5948
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159 -263.5452510987 0.170E-03 0.6944319526 0.0108342102 35808.6468
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160 -263.5452448772 0.169E-03 0.6943742702 0.0108334779 35921.9807
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|
========== ================= =========== =============== =============== =================
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Using pt2-matching weight in selection
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|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
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|
|
|
.. >>>>> [ RES MEM : 33.291279 GB ] [ VIRT MEM : 36.757080 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 87326.725425 s ] [ CPU TIME: 5881881.875212 s ] <<<<< ..
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|
|
* Number of generators 41928762
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|
|
|
.. >>>>> [ RES MEM : 33.291279 GB ] [ VIRT MEM : 36.757080 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 87326.817224 s ] [ CPU TIME: 5881881.965969 s ] <<<<< ..
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|
|
* Number of selectors 41928762
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 870
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.8980756319090808
|
|
|
|
Summary at N_det = 41942721
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -263.45968116
|
|
# PT2 -0.08558570 0.00016942
|
|
# rPT2 -0.08466822 0.00016761
|
|
#
|
|
# E+PT2 -263.54526686 0.00016942
|
|
# E+rPT2 -263.54434938 0.00016761
|
|
# ============ =============================
|
|
|
|
N_det = 41942721
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 6.260391867782229E-003
|
|
E = -263.459681160017
|
|
Variance = 0.694559873704723
|
|
PT norm = 0.104096505353511
|
|
PT2 = -8.558569661397014E-002
|
|
rPT2 = -8.466822475162950E-002
|
|
E+PT2 = -263.545266856631 +/- 1.694218648366733E-004
|
|
E+rPT2 = -263.544349384769 +/- 1.676056759172324E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 33.291412 GB ] [ VIRT MEM : 36.760815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 87348.899030 s ] [ CPU TIME: 5883056.442694 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 = 209.251540268716
|
|
Ven = -1032.48731291762
|
|
Vee = 296.635115125586
|
|
Vecp = 0.000000000000000E+000
|
|
T = 263.140976363305
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 33.291710 GB ] [ VIRT MEM : 36.760815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 87776.259686 s ] [ CPU TIME: 5913746.989773 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 33.291714 GB ] [ VIRT MEM : 36.760815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 87776.285997 s ] [ CPU TIME: 5913748.846708 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 33.291725 GB ] [ VIRT MEM : 36.760815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 87776.298551 s ] [ CPU TIME: 5913749.728461 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 33.291737 GB ] [ VIRT MEM : 36.760815 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 87776.416162 s ] [ CPU TIME: 5913758.038851 s ] <<<<< ..
|
|
|
|
* Number of unique beta determinants 5241896
|
|
* Number of unique alpha determinants 5225934
|
|
|
|
.. >>>>> [ RES MEM : 47.090744 GB ] [ VIRT MEM : 57.387543 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 157289.298059 s ] [ CPU TIME: ************** s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83885170
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 126.7342920936644
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -263.4596809927 0.006260 0.110E-02
|
|
2 -263.4692972297 0.008097 0.185E-03
|