317 lines
14 KiB
Plaintext
317 lines
14 KiB
Plaintext
Date: 31/01/2021 09:23:26
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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 : CBD_D2h
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Task server running : tcp://172.28.0.187:41279
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* mo_num 128
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.320821 s ] [ CPU TIME: 11.430245 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.355463 s ] [ CPU TIME: 11.431260 s ] <<<<< ..
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* N_int 2
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MO map initialized: 34084896
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.383491 s ] [ CPU TIME: 13.156435 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019718 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.419950 s ] [ CPU TIME: 15.520961 s ] <<<<< ..
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AO map initialized : 43398586
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.427457 s ] [ CPU TIME: 15.968316 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020206 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.431045 s ] [ CPU TIME: 16.199145 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.435760 s ] [ CPU TIME: 16.471940 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020294 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.439882 s ] [ CPU TIME: 16.696033 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.443819 s ] [ CPU TIME: 16.949104 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.444921 s ] [ CPU TIME: 17.023055 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021992 GB ] [ VIRT MEM : 5.080688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.606148 s ] [ CPU TIME: 25.627920 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022133 GB ] [ VIRT MEM : 5.080688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.609546 s ] [ CPU TIME: 25.852967 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022156 GB ] [ VIRT MEM : 5.080688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.613042 s ] [ CPU TIME: 26.083944 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.022160 GB ] [ VIRT MEM : 5.080688 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.615697 s ] [ CPU TIME: 26.259464 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 -0.782486 -0.672080 0.000000
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C 6.000000 0.782486 -0.672080 0.000000
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C 6.000000 -0.782486 0.672080 0.000000
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C 6.000000 0.782486 0.672080 0.000000
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H 1.000000 -1.542278 -1.434041 0.000000
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H 1.000000 1.542278 -1.434041 0.000000
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H 1.000000 -1.542278 1.434041 0.000000
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H 1.000000 1.542278 1.434041 0.000000
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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 : 254.538990020752 MB
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Number of AO integrals : 22021383
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cpu time : 423.825145000000 s
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wall time : 7.40066909790039 s ( x 57.2684901045287 )
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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 : 0.259754 GB ] [ VIRT MEM : 5.411552 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 7.881145 s ] [ CPU TIME: 441.349455 s ] <<<<< ..
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Buffers : 73.84235 MB / core
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10.29412 % in 7.82905602455139 s 422.445899963379 MB
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Molecular integrals provided:
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Size of MO map 417.734920501709 MB
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Number of MO integrals: 21485001
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cpu time : 688.422475000000 s
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wall time : 12.2866921424866 s ( x 56.0299279103348 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 1.359138 GB ] [ VIRT MEM : 6.573406 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.134897 s ] [ CPU TIME: 1129.445723 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 1.359138 GB ] [ VIRT MEM : 6.573406 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 20.142607 s ] [ CPU TIME: 1129.976786 s ] <<<<< ..
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* Number of determinants 129345888
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* Dimension of the psi arrays 129345888
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Read psi_coef 129345888 2
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 5.211323 GB ] [ VIRT MEM : 10.428883 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 516.748435 s ] [ CPU TIME: 7074.370266 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 5.211323 GB ] [ VIRT MEM : 10.428883 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 516.748930 s ] [ CPU TIME: 7074.370652 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 12.920692 GB ] [ VIRT MEM : 18.138851 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1455.513490 s ] [ CPU TIME: 18351.344998 s ] <<<<< ..
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.. >>>>> [ RES MEM : 12.920765 GB ] [ VIRT MEM : 18.138851 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1456.580907 s ] [ CPU TIME: 18365.104048 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 12.920765 GB ] [ VIRT MEM : 18.138851 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1456.581544 s ] [ CPU TIME: 18365.148303 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.776733 GB ] [ VIRT MEM : 21.993835 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1469.065564 s ] [ CPU TIME: 18824.010289 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 16.793800 GB ] [ VIRT MEM : 22.008503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1469.082639 s ] [ CPU TIME: 18825.172574 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.793800 GB ] [ VIRT MEM : 22.008503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1469.083374 s ] [ CPU TIME: 18825.224053 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 16.793800 GB ] [ VIRT MEM : 22.008503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1469.188408 s ] [ CPU TIME: 18832.453159 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 16.793800 GB ] [ VIRT MEM : 22.008503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1469.189131 s ] [ CPU TIME: 18832.502924 s ] <<<<< ..
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.. >>>>> [ RES MEM : 16.793800 GB ] [ VIRT MEM : 22.008503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1469.205744 s ] [ CPU TIME: 18833.646524 s ] <<<<< ..
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Read n_states_diag
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* Number of unique beta determinants 5294404
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* Number of unique alpha determinants 5294404
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 41.933788 GB ] [ VIRT MEM : 54.874382 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1573.632820 s ] [ CPU TIME: 20658.045383 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 41.933788 GB ] [ VIRT MEM : 54.874382 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1573.646032 s ] [ CPU TIME: 20658.982896 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 41.936855 GB ] [ VIRT MEM : 54.940601 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1573.689350 s ] [ CPU TIME: 20661.955358 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 41.936855 GB ] [ VIRT MEM : 54.940601 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1573.690123 s ] [ CPU TIME: 20662.008494 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 41.936855 GB ] [ VIRT MEM : 54.940601 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1573.695879 s ] [ CPU TIME: 20662.404727 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 41.936855 GB ] [ VIRT MEM : 54.940601 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 1573.747001 s ] [ CPU TIME: 20665.973965 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 41.762878 GB ] [ VIRT MEM : 56.709240 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66790.217188 s ] [ CPU TIME: 4504369.224095 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 41.762878 GB ] [ VIRT MEM : 56.709240 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66790.243702 s ] [ CPU TIME: 4504369.224896 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 41.762878 GB ] [ VIRT MEM : 56.709240 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66790.308083 s ] [ CPU TIME: 4504369.226021 s ] <<<<< ..
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.. >>>>> [ RES MEM : 41.762878 GB ] [ VIRT MEM : 56.709240 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66790.308285 s ] [ CPU TIME: 4504369.226165 s ] <<<<< ..
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* Nuclear repulsion energy 98.83857178004062
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 41.762878 GB ] [ VIRT MEM : 56.709240 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66790.343163 s ] [ CPU TIME: 4504369.227102 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 49.954659 GB ] [ VIRT MEM : 64.901642 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66798.469222 s ] [ CPU TIME: 4504440.938717 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 49.954659 GB ] [ VIRT MEM : 64.901642 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66798.481012 s ] [ CPU TIME: 4504440.939319 s ] <<<<< ..
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* Target maximum memory (GB) 170
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* Number of occupation patterns 5626517
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.. >>>>> [ RES MEM : 49.954697 GB ] [ VIRT MEM : 64.901642 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66801.721010 s ] [ CPU TIME: 4504673.624638 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 49.954697 GB ] [ VIRT MEM : 64.901642 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66801.761023 s ] [ CPU TIME: 4504676.459328 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 53.773586 GB ] [ VIRT MEM : 68.519310 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66804.957571 s ] [ CPU TIME: 4504690.183300 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 54.730003 GB ] [ VIRT MEM : 69.483181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66808.694800 s ] [ CPU TIME: 4504954.916770 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 54.730003 GB ] [ VIRT MEM : 69.483181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66808.743164 s ] [ CPU TIME: 4504958.197410 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 54.730003 GB ] [ VIRT MEM : 69.483181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66808.775008 s ] [ CPU TIME: 4504960.407282 s ] <<<<< ..
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.. >>>>> [ RES MEM : 54.730003 GB ] [ VIRT MEM : 69.483181 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 66808.775293 s ] [ CPU TIME: 4504960.428144 s ] <<<<< ..
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Davidson Diagonalization
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------------------------
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* Number of states 2
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* Number of states in diagonalization 4
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* Number of determinants 129345888
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* Number of threads for diagonalization 72
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* Memory(Gb) 110.0833132453263
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===== ================ =========== =========== ================ =========== ===========
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Iter Energy S^2 Residual Energy S^2 Residual
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===== ================ =========== =========== ================ =========== ===========
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1 -154.2262248653 0.000217 0.125E-03 -154.0763079042 0.000505 0.204E-03
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2 -154.2264592841 0.000109 0.434E-04 -154.0767117985 0.000322 0.750E-04
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3 -154.2265381987 0.000033 0.825E-05 -154.0768498240 0.000152 0.256E-04
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4 -154.2265561069 0.000008 0.195E-05 -154.0768935454 0.000057 0.696E-05
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5 -154.2265601121 0.000003 0.481E-06 -154.0769055834 0.000025 0.331E-05
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