683 lines
37 KiB
Plaintext
683 lines
37 KiB
Plaintext
Date: 27/11/2020 11:24:47
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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 : furan.restart
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Task server running : tcp://172.28.1.105:41279
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* mo_num 90
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.. >>>>> [ IO READ: mo_class ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.041016 s ] [ CPU TIME: 3.458912 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.043110 s ] [ CPU TIME: 3.575277 s ] <<<<< ..
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* N_int 2
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MO map initialized: 8386560
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.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.058781 s ] [ CPU TIME: 4.470371 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019463 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.100224 s ] [ CPU TIME: 6.896128 s ] <<<<< ..
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AO map initialized : 10399080
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.. >>>>> [ IO READ: ao_power ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.119073 s ] [ CPU TIME: 7.964084 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.122542 s ] [ CPU TIME: 8.173022 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_expo ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019787 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.127116 s ] [ CPU TIME: 8.428389 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_coef ] <<<<< ..
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.. >>>>> [ RES MEM : 0.019825 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.130625 s ] [ CPU TIME: 8.627159 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020016 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.134222 s ] [ CPU TIME: 8.849713 s ] <<<<< ..
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.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
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.. >>>>> [ RES MEM : 0.020016 GB ] [ VIRT MEM : 4.925953 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.135383 s ] [ CPU TIME: 8.923627 s ] <<<<< ..
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Providing the AO integrals
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.. >>>>> [ IO READ: nucl_num ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021481 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.242564 s ] [ CPU TIME: 14.217183 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_label ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021618 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.246372 s ] [ CPU TIME: 14.459557 s ] <<<<< ..
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.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021645 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.251043 s ] [ CPU TIME: 14.757447 s ] <<<<< ..
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.. >>>>> [ RES MEM : 0.021656 GB ] [ VIRT MEM : 5.070503 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 0.254064 s ] [ CPU TIME: 14.949518 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 1.092041 -0.317778
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C 6.000000 0.000000 -1.092041 -0.317778
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C 6.000000 0.000000 0.716234 0.986050
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C 6.000000 0.000000 -0.716234 0.986050
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O 8.000000 0.000000 0.000000 -1.132150
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H 1.000000 0.000000 2.044409 -0.813693
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H 1.000000 0.000000 -2.044409 -0.813693
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H 1.000000 0.000000 1.371462 1.837134
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H 1.000000 0.000000 -1.371462 1.837134
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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 : 64.4195499420166 MB
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Number of AO integrals : 5464954
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cpu time : 228.226933000000 s
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wall time : 3.69166088104248 s ( x 61.8222909292664 )
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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 : 0.097691 GB ] [ VIRT MEM : 5.202553 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 3.862754 s ] [ CPU TIME: 237.495659 s ] <<<<< ..
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Buffers : 25.31765 MB / core
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4.210526 % in 2.68689894676208 s 4.75382995605469 MB
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94.73684 % in 4.23577499389648 s 123.188030242920 MB
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Molecular integrals provided:
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Size of MO map 122.674114227295 MB
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Number of MO integrals: 6375173
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cpu time : 318.292252000000 s
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wall time : 4.88122892379761 s ( x 65.2074010395661 )
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.. >>>>> [ IO READ: n_states ] <<<<< ..
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.. >>>>> [ RES MEM : 0.817348 GB ] [ VIRT MEM : 5.994259 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.921755 s ] [ CPU TIME: 569.165328 s ] <<<<< ..
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* mo_label Natural
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.. >>>>> [ IO READ: read_wf ] <<<<< ..
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.. >>>>> [ RES MEM : 0.817348 GB ] [ VIRT MEM : 5.994259 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 10.931945 s ] [ CPU TIME: 569.166272 s ] <<<<< ..
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* Number of determinants 41919613
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* Dimension of the psi arrays 41919613
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Read psi_coef 41919613 1
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.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.438454 GB ] [ VIRT MEM : 6.619267 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 90.042297 s ] [ CPU TIME: 1503.318889 s ] <<<<< ..
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.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
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.. >>>>> [ RES MEM : 1.438454 GB ] [ VIRT MEM : 6.619267 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 90.042943 s ] [ CPU TIME: 1503.319352 s ] <<<<< ..
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Read psi_det
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.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
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.. >>>>> [ RES MEM : 3.936794 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 391.768814 s ] [ CPU TIME: 5140.801466 s ] <<<<< ..
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.. >>>>> [ RES MEM : 3.936966 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 391.925261 s ] [ CPU TIME: 5150.922361 s ] <<<<< ..
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.. >>>>> [ IO READ: selection_factor ] <<<<< ..
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.. >>>>> [ RES MEM : 3.936966 GB ] [ VIRT MEM : 9.118298 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 391.926092 s ] [ CPU TIME: 5150.981233 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.183083 GB ] [ VIRT MEM : 10.367813 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 397.017934 s ] [ CPU TIME: 5375.210184 s ] <<<<< ..
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.. >>>>> [ IO READ: s2_eig ] <<<<< ..
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.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 397.021413 s ] [ CPU TIME: 5375.432704 s ] <<<<< ..
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.. >>>>> [ IO READ: variance_max ] <<<<< ..
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.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 397.022232 s ] [ CPU TIME: 5375.490653 s ] <<<<< ..
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.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 397.023497 s ] [ CPU TIME: 5375.579630 s ] <<<<< ..
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.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
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.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 397.024326 s ] [ CPU TIME: 5375.638033 s ] <<<<< ..
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.. >>>>> [ RES MEM : 5.201714 GB ] [ VIRT MEM : 10.385426 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 397.039255 s ] [ CPU TIME: 5376.680919 s ] <<<<< ..
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Read n_states_diag
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* Number of unique beta determinants 3100701
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* Number of unique alpha determinants 3138402
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.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.433132 GB ] [ VIRT MEM : 20.124676 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 428.852670 s ] [ CPU TIME: 5938.063595 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
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.. >>>>> [ RES MEM : 12.433132 GB ] [ VIRT MEM : 20.124676 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 428.853889 s ] [ CPU TIME: 5938.150632 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.437840 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 428.908786 s ] [ CPU TIME: 5941.968565 s ] <<<<< ..
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.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
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.. >>>>> [ RES MEM : 12.437840 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 428.909591 s ] [ CPU TIME: 5942.025243 s ] <<<<< ..
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.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
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.. >>>>> [ RES MEM : 12.438072 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 428.913510 s ] [ CPU TIME: 5942.302492 s ] <<<<< ..
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Providing the one-electron integrals
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.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
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.. >>>>> [ RES MEM : 12.438072 GB ] [ VIRT MEM : 20.190895 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 428.926462 s ] [ CPU TIME: 5943.216483 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
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.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16911.217369 s ] [ CPU TIME: 1121099.774030 s ] <<<<< ..
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.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
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.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16911.250431 s ] [ CPU TIME: 1121099.775238 s ] <<<<< ..
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.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
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.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16911.321432 s ] [ CPU TIME: 1121099.776489 s ] <<<<< ..
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.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16911.321704 s ] [ CPU TIME: 1121099.776700 s ] <<<<< ..
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* Nuclear repulsion energy 161.1082298389516
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.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
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.. >>>>> [ RES MEM : 13.953350 GB ] [ VIRT MEM : 25.053383 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16911.369483 s ] [ CPU TIME: 1121099.778272 s ] <<<<< ..
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.. >>>>> [ IO READ: pt2_max ] <<<<< ..
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.. >>>>> [ RES MEM : 16.296101 GB ] [ VIRT MEM : 27.396664 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16913.809086 s ] [ CPU TIME: 1121141.662661 s ] <<<<< ..
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.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
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.. >>>>> [ RES MEM : 16.296101 GB ] [ VIRT MEM : 27.396664 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16913.833528 s ] [ CPU TIME: 1121141.663451 s ] <<<<< ..
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* Target maximum memory (GB) 170
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.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 16.296101 GB ] [ VIRT MEM : 27.396664 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16913.888646 s ] [ CPU TIME: 1121141.664694 s ] <<<<< ..
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.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
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.. >>>>> [ RES MEM : 17.545380 GB ] [ VIRT MEM : 28.646179 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16914.855473 s ] [ CPU TIME: 1121142.605409 s ] <<<<< ..
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.. >>>>> [ IO READ: state_following ] <<<<< ..
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.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16916.019800 s ] [ CPU TIME: 1121223.384305 s ] <<<<< ..
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.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
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.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16916.057355 s ] [ CPU TIME: 1121226.044820 s ] <<<<< ..
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.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
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.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16916.072350 s ] [ CPU TIME: 1121227.107573 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.850254 GB ] [ VIRT MEM : 28.958683 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 16916.073490 s ] [ CPU TIME: 1121227.188574 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 41919613
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* Number of threads for diagonalization 72
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* Memory(Gb) 64.86538222059608
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===== ================ =========== ===========
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Iter Energy S^2 Residual
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===== ================ =========== ===========
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1 -229.3053983822 0.005385 0.604E-10
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2 -229.3053983824 0.005385 0.203E-10
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====== ================ =========== ===========
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.. >>>>> [ RES MEM : 43.465809 GB ] [ VIRT MEM : 77.089996 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 49294.614230 s ] [ CPU TIME: 3310566.691945 s ] <<<<< ..
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.. >>>>> [ RES MEM : 17.542820 GB ] [ VIRT MEM : 28.678356 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 49296.870372 s ] [ CPU TIME: 3310574.597201 s ] <<<<< ..
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* Energy of state 1 -229.3053983824009
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* S^2 of state 1 0.5384533727503459E-02
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* Saved determinants 41919613
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--------------------------------------------------------------------------------
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.. >>>>> [ IO READ: weight_selection ] <<<<< ..
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.. >>>>> [ RES MEM : 15.983261 GB ] [ VIRT MEM : 27.117348 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 49788.014154 s ] [ CPU TIME: 3315619.129910 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 : 15.983261 GB ] [ VIRT MEM : 27.117348 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 49788.043603 s ] [ CPU TIME: 3315619.160020 s ] <<<<< ..
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.. >>>>> [ IO READ: h0_type ] <<<<< ..
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.. >>>>> [ RES MEM : 14.100742 GB ] [ VIRT MEM : 20.669945 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 49808.293130 s ] [ CPU TIME: 3316067.223349 s ] <<<<< ..
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.. >>>>> [ RES MEM : 14.100742 GB ] [ VIRT MEM : 20.669945 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 49808.295972 s ] [ CPU TIME: 3316067.427714 s ] <<<<< ..
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* Number of generators 41898310
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.. >>>>> [ RES MEM : 14.100742 GB ] [ VIRT MEM : 20.669945 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 49808.386839 s ] [ CPU TIME: 3316073.954015 s ] <<<<< ..
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* Number of selectors 41898310
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* Number of comb teeth 100
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* Number of core MOs 5
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* pt2_n_tasks_max 638
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* PT2 Energy denominator -229.3053983824009
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.. >>>>> [ RES MEM : 25.343914 GB ] [ VIRT MEM : 31.918858 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 49836.864906 s ] [ CPU TIME: 3317276.019835 s ] <<<<< ..
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* Number of generators 41898310
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.. >>>>> [ RES MEM : 25.343914 GB ] [ VIRT MEM : 31.918858 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 49836.951587 s ] [ CPU TIME: 3317276.106259 s ] <<<<< ..
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* Number of selectors 41898310
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* Number of comb teeth 100
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* pt2_n_tasks_max 638
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* Number of tasks 42358543
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* Number of fragmented tasks 8832
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* Number of threads for PT2 72
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* Memory (Gb) 22.30611666180193
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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 85
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Active MOs:
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6 7 8 9 10 11
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12 13 14 15 16 17
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18 19 20 21 22 23
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24 25 26 27 28 29
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30 31 32 33 34 35
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36 37 38 39 40 41
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42 43 44 45 46 47
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48 49 50 51 52 53
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54 55 56 57 58 59
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60 61 62 63 64 65
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66 67 68 69 70 71
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72 73 74 75 76 77
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78 79 80 81 82 83
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84 85 86 87 88 89
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90
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* Number of inactive MOs 0
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.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
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.. >>>>> [ RES MEM : 40.288963 GB ] [ VIRT MEM : 46.922520 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 49978.185107 s ] [ CPU TIME: 3318684.841482 s ] <<<<< ..
|
|
|
|
3 -229.3721040386 0.355E-02 0.5610687264 0.0082750870 3763.0638
|
|
4 -229.3707874515 0.251E-02 0.5438780037 0.0081950467 4413.5613
|
|
5 -229.3713311025 0.190E-02 0.5479190738 0.0082759093 5132.6952
|
|
6 -229.3715276577 0.158E-02 0.5509509739 0.0082737906 5839.8262
|
|
7 -229.3710208216 0.141E-02 0.5467719913 0.0082080779 6324.9708
|
|
8 -229.3709613746 0.116E-02 0.5461341931 0.0082045352 6974.1793
|
|
9 -229.3703281466 0.118E-02 0.5391088928 0.0081477001 7541.4590
|
|
10 -229.3700119322 0.112E-02 0.5364457854 0.0081074661 7913.3159
|
|
12 -229.3698499534 0.939E-03 0.5353585149 0.0080801939 8227.3772
|
|
13 -229.3698710441 0.862E-03 0.5343939882 0.0080970777 8397.3200
|
|
14 -229.3699150415 0.798E-03 0.5341591549 0.0081134276 8765.3476
|
|
15 -229.3696400651 0.793E-03 0.5308041304 0.0080915780 9077.5750
|
|
16 -229.3696514342 0.712E-03 0.5311109732 0.0080855454 9228.5883
|
|
17 -229.3697346306 0.673E-03 0.5315739419 0.0080998757 9323.9032
|
|
18 -229.3699001329 0.634E-03 0.5328075698 0.0081239969 9518.8264
|
|
19 -229.3698355287 0.603E-03 0.5323613747 0.0081139299 10011.7917
|
|
20 -229.3697600404 0.567E-03 0.5311948115 0.0081139419 10468.3468
|
|
21 -229.3697816414 0.539E-03 0.5310512184 0.0081216157 10758.6147
|
|
23 -229.3699009550 0.520E-03 0.5320098067 0.0081357739 10937.4523
|
|
24 -229.3698943328 0.498E-03 0.5322519163 0.0081305325 11026.4182
|
|
25 -229.3698783283 0.456E-03 0.5319230345 0.0081317732 11128.8062
|
|
26 -229.3699944108 0.454E-03 0.5331373017 0.0081440649 11366.3571
|
|
27 -229.3699769176 0.437E-03 0.5324324674 0.0081498840 11735.6729
|
|
28 -229.3699450592 0.423E-03 0.5319281454 0.0081487933 12162.6689
|
|
29 -229.3698468786 0.399E-03 0.5306902463 0.0081426503 12375.6281
|
|
30 -229.3698939364 0.388E-03 0.5309643937 0.0081498140 12688.2240
|
|
31 -229.3698247205 0.382E-03 0.5300252886 0.0081468911 12850.7019
|
|
32 -229.3698216764 0.369E-03 0.5300425264 0.0081455538 13151.6775
|
|
33 -229.3697569284 0.359E-03 0.5293099112 0.0081396322 13258.6721
|
|
34 -229.3696627983 0.361E-03 0.5281692879 0.0081326860 13593.2539
|
|
35 -229.3696497958 0.350E-03 0.5278344939 0.0081338472 13703.1840
|
|
36 -229.3696272944 0.341E-03 0.5275447247 0.0081317179 14000.6781
|
|
38 -229.3695430091 0.336E-03 0.5267938489 0.0081212442 14306.8632
|
|
41 -229.3696122914 0.316E-03 0.5274146684 0.0081281792 14536.8309
|
|
42 -229.3695473189 0.315E-03 0.5269542596 0.0081191147 14825.4030
|
|
43 -229.3695656106 0.308E-03 0.5271849393 0.0081200003 15071.7880
|
|
44 -229.3695422619 0.302E-03 0.5270142086 0.0081165629 15416.6512
|
|
46 -229.3696173805 0.295E-03 0.5277743624 0.0081242241 15492.0823
|
|
47 -229.3695967220 0.290E-03 0.5275348508 0.0081226891 15519.0122
|
|
48 -229.3696021011 0.280E-03 0.5275277293 0.0081240066 15835.7896
|
|
50 -229.3695939573 0.268E-03 0.5272395434 0.0081258330 15925.9771
|
|
51 -229.3695904853 0.263E-03 0.5272087739 0.0081263853 16012.5980
|
|
52 -229.3695946225 0.259E-03 0.5272973616 0.0081257403 16105.6309
|
|
53 -229.3695831772 0.254E-03 0.5272439373 0.0081237077 16167.9610
|
|
54 -229.3695719815 0.249E-03 0.5271428473 0.0081223281 16295.4958
|
|
55 -229.3696129830 0.247E-03 0.5275145018 0.0081270718 16425.0043
|
|
56 -229.3695975464 0.243E-03 0.5273969775 0.0081246752 16456.8970
|
|
58 -229.3695481981 0.234E-03 0.5270596798 0.0081171772 16579.1833
|
|
59 -229.3695205437 0.232E-03 0.5267365923 0.0081147746 16585.0668
|
|
60 -229.3694889992 0.230E-03 0.5263699700 0.0081120459 16632.0147
|
|
61 -229.3695026310 0.226E-03 0.5264959572 0.0081139001 16707.4880
|
|
62 -229.3694989603 0.223E-03 0.5264639012 0.0081134590 16821.0669
|
|
63 -229.3695643142 0.229E-03 0.5270735124 0.0081205357 17004.8774
|
|
67 -229.3695171123 0.226E-03 0.5268863477 0.0081122588 17025.9389
|
|
68 -229.3695035846 0.223E-03 0.5267770600 0.0081106426 17120.3330
|
|
69 -229.3695322250 0.222E-03 0.5270892557 0.0081134591 17251.4591
|
|
70 -229.3695180597 0.219E-03 0.5269332071 0.0081123394 17337.1802
|
|
71 -229.3694822306 0.217E-03 0.5265927791 0.0081082291 17389.2340
|
|
72 -229.3694609720 0.215E-03 0.5263483528 0.0081063731 17401.3873
|
|
73 -229.3694665677 0.212E-03 0.5263688447 0.0081070982 17488.6279
|
|
74 -229.3695392840 0.222E-03 0.5273664445 0.0081116473 17608.8423
|
|
75 -229.3695641445 0.220E-03 0.5276024796 0.0081145862 17757.5376
|
|
77 -229.3696306249 0.219E-03 0.5281776991 0.0081228744 17849.4530
|
|
78 -229.3696185394 0.217E-03 0.5279940564 0.0081225073 17983.1878
|
|
80 -229.3695689950 0.214E-03 0.5274661837 0.0081175616 18145.8609
|
|
81 -229.3695898477 0.213E-03 0.5276630639 0.0081197231 18150.1747
|
|
82 -229.3695723440 0.211E-03 0.5274694853 0.0081180354 18248.4192
|
|
83 -229.3695563286 0.209E-03 0.5272701632 0.0081166594 18307.2031
|
|
84 -229.3695727213 0.207E-03 0.5274531212 0.0081183357 18411.3173
|
|
85 -229.3695494467 0.205E-03 0.5272178610 0.0081154325 18466.6298
|
|
86 -229.3695601421 0.203E-03 0.5273326770 0.0081162966 18554.5368
|
|
87 -229.3695914315 0.203E-03 0.5276102117 0.0081198165 18659.4322
|
|
89 -229.3696251350 0.201E-03 0.5279800769 0.0081228830 18746.3178
|
|
90 -229.3696100681 0.196E-03 0.5278300742 0.0081213665 18773.0427
|
|
91 -229.3696210781 0.195E-03 0.5279647360 0.0081224508 19010.3259
|
|
93 -229.3696210871 0.191E-03 0.5280130971 0.0081214586 19078.2813
|
|
94 -229.3696129076 0.189E-03 0.5278824528 0.0081212921 19090.0883
|
|
95 -229.3695733041 0.187E-03 0.5274547236 0.0081171836 19093.8152
|
|
96 -229.3695639185 0.185E-03 0.5273643794 0.0081162238 19226.6555
|
|
97 -229.3695508331 0.184E-03 0.5272264548 0.0081149117 19339.9954
|
|
98 -229.3695369426 0.183E-03 0.5270778908 0.0081136795 19376.0497
|
|
100 -229.3695460743 0.180E-03 0.5271279307 0.0081152010 19467.1798
|
|
101 -229.3695671057 0.179E-03 0.5273421260 0.0081173919 19498.1894
|
|
103 -229.3695070532 0.177E-03 0.5267442178 0.0081115992 19653.3830
|
|
104 -229.3694819204 0.177E-03 0.5264726627 0.0081093499 19781.3881
|
|
105 -229.3694878435 0.175E-03 0.5265082438 0.0081100580 19900.4368
|
|
107 -229.3694823772 0.169E-03 0.5264436188 0.0081098827 19988.1530
|
|
110 -229.3695120121 0.167E-03 0.5267490749 0.0081126669 20065.5638
|
|
111 -229.3695029726 0.165E-03 0.5266910684 0.0081115086 20182.0962
|
|
112 -229.3695111766 0.164E-03 0.5268336414 0.0081117490 20195.2690
|
|
113 -229.3695121703 0.162E-03 0.5268508978 0.0081118106 20276.0724
|
|
114 -229.3695186179 0.161E-03 0.5268889592 0.0081128389 20406.0146
|
|
115 -229.3695162438 0.159E-03 0.5268550432 0.0081127871 20439.5039
|
|
116 -229.3694964687 0.159E-03 0.5266656678 0.0081105653 20441.4319
|
|
117 -229.3694855984 0.158E-03 0.5265593888 0.0081095193 20465.1540
|
|
118 -229.3694703115 0.158E-03 0.5263851466 0.0081081956 20501.0286
|
|
119 -229.3694476619 0.158E-03 0.5261525406 0.0081059559 20535.7599
|
|
120 -229.3694486549 0.157E-03 0.5261612798 0.0081060115 20659.2229
|
|
121 -229.3694672491 0.155E-03 0.5263379733 0.0081081475 20678.5013
|
|
122 -229.3694498919 0.155E-03 0.5261037303 0.0081072279 20720.2955
|
|
123 -229.3694727350 0.155E-03 0.5263457143 0.0081094760 20887.6368
|
|
124 -229.3694670146 0.154E-03 0.5262556684 0.0081092432 21087.4032
|
|
126 -229.3694489235 0.152E-03 0.5260232277 0.0081081043 21263.6867
|
|
128 -229.3694466173 0.151E-03 0.5260213085 0.0081074163 21341.4360
|
|
129 -229.3694583170 0.147E-03 0.5261130899 0.0081091309 21366.3623
|
|
131 -229.3694716776 0.145E-03 0.5263409932 0.0081094983 21436.5491
|
|
132 -229.3694862401 0.145E-03 0.5264740297 0.0081110009 21474.8234
|
|
133 -229.3695091058 0.146E-03 0.5267392108 0.0081128333 21538.3231
|
|
134 -229.3695108397 0.144E-03 0.5267285705 0.0081133069 21712.5128
|
|
137 -229.3695214480 0.144E-03 0.5268601046 0.0081143870 21830.9548
|
|
138 -229.3695269339 0.143E-03 0.5269178108 0.0081148935 21928.5323
|
|
139 -229.3695497398 0.144E-03 0.5271380641 0.0081172463 22015.0899
|
|
142 -229.3695346598 0.142E-03 0.5269688650 0.0081158250 22041.6899
|
|
143 -229.3695149962 0.143E-03 0.5267743040 0.0081137575 22202.5920
|
|
144 -229.3695074190 0.142E-03 0.5267003978 0.0081129148 22223.5836
|
|
145 -229.3695278117 0.142E-03 0.5269958536 0.0081139753 22245.3490
|
|
146 -229.3695411727 0.142E-03 0.5271904558 0.0081147002 22323.7975
|
|
147 -229.3695277325 0.141E-03 0.5270306554 0.0081135577 22395.3638
|
|
148 -229.3695213335 0.141E-03 0.5269513419 0.0081130849 22434.4621
|
|
149 -229.3695049246 0.141E-03 0.5267685610 0.0081115666 22526.6302
|
|
151 -229.3695023726 0.140E-03 0.5267656747 0.0081110205 22617.5823
|
|
152 -229.3694962211 0.139E-03 0.5266854808 0.0081106666 22734.8711
|
|
153 -229.3694853427 0.137E-03 0.5265719436 0.0081096275 22827.7819
|
|
154 -229.3694828153 0.136E-03 0.5265671591 0.0081091865 22864.6590
|
|
155 -229.3694711302 0.135E-03 0.5264683815 0.0081077375 23016.1923
|
|
156 -229.3694726951 0.135E-03 0.5264973016 0.0081077564 23046.4630
|
|
157 -229.3694552153 0.135E-03 0.5263026987 0.0081061044 23103.0971
|
|
158 -229.3694595986 0.134E-03 0.5263459354 0.0081065335 23197.4842
|
|
159 -229.3694595275 0.134E-03 0.5264068134 0.0081058912 23211.0709
|
|
160 -229.3694456298 0.134E-03 0.5262789559 0.0081042726 23290.9170
|
|
162 -229.3694312538 0.133E-03 0.5260903639 0.0081034438 23361.3181
|
|
163 -229.3694198422 0.133E-03 0.5259614034 0.0081024772 23470.6119
|
|
165 -229.3694046626 0.132E-03 0.5257769287 0.0081012335 23568.1867
|
|
167 -229.3693990099 0.130E-03 0.5256876584 0.0081010065 23597.6099
|
|
168 -229.3693936583 0.133E-03 0.5255890289 0.0081010467 23698.5900
|
|
169 -229.3693764204 0.133E-03 0.5254146193 0.0080993186 23730.9990
|
|
170 -229.3693669268 0.133E-03 0.5253236704 0.0080982579 23836.3423
|
|
171 -229.3693524102 0.133E-03 0.5251843997 0.0080966530 23948.3429
|
|
172 -229.3693479735 0.132E-03 0.5251318041 0.0080962527 24034.6929
|
|
173 -229.3693555380 0.131E-03 0.5252261781 0.0080967864 24055.7169
|
|
174 -229.3693502743 0.131E-03 0.5251400336 0.0080966742 24179.8678
|
|
175 -229.3693389116 0.130E-03 0.5250080000 0.0080956837 24230.9180
|
|
176 -229.3693543154 0.131E-03 0.5251663248 0.0080972278 24254.6096
|
|
177 -229.3693576371 0.130E-03 0.5252201024 0.0080972983 24307.7379
|
|
179 -229.3693545955 0.129E-03 0.5252306316 0.0080963896 24354.7520
|
|
180 -229.3693479888 0.128E-03 0.5251703094 0.0080955886 24377.1419
|
|
181 -229.3693477050 0.128E-03 0.5251522323 0.0080956909 24465.4623
|
|
182 -229.3693595708 0.127E-03 0.5252639257 0.0080969754 24580.2981
|
|
========== ================= =========== =============== =============== =================
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
|
|
.. >>>>> [ RES MEM : 39.906113 GB ] [ VIRT MEM : 50.702576 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 74575.257710 s ] [ CPU TIME: 5030165.581860 s ] <<<<< ..
|
|
|
|
* Number of generators 41898310
|
|
|
|
.. >>>>> [ RES MEM : 39.906113 GB ] [ VIRT MEM : 50.702576 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 74575.344310 s ] [ CPU TIME: 5030165.668195 s ] <<<<< ..
|
|
|
|
* Number of selectors 41898310
|
|
* Number of comb teeth 100
|
|
* pt2_n_tasks_max 638
|
|
Using pt2-matching weight in selection
|
|
# PT2 weight 1.000000
|
|
# Total weight 1.000000
|
|
* Correlation ratio 0.9125370598966134
|
|
|
|
Summary at N_det = 41919613
|
|
-----------------------------------
|
|
|
|
# ============ =============================
|
|
State 1
|
|
# ============ =============================
|
|
# E -229.30539838
|
|
# PT2 -0.06397211 0.00012591
|
|
# rPT2 -0.06345821 0.00012490
|
|
#
|
|
# E+PT2 -229.36937049 0.00012591
|
|
# E+rPT2 -229.36885660 0.00012490
|
|
# ============ =============================
|
|
|
|
N_det = 41919613
|
|
N_states = 1
|
|
|
|
* State 1
|
|
< S^2 > = 5.384533727503459E-003
|
|
E = -229.305398382401
|
|
Variance = 0.525384756667587
|
|
PT norm = 8.998958366666490E-002
|
|
PT2 = -6.397210598159384E-002
|
|
rPT2 = -6.345821342629830E-002
|
|
E+PT2 = -229.369370488382 +/- 1.259070024824984E-004
|
|
E+rPT2 = -229.368856595827 +/- 1.248955824230439E-004
|
|
|
|
-----
|
|
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 39.909504 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 74598.119459 s ] [ CPU TIME: 5031312.480284 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 = 161.108229838952
|
|
Ven = -858.044612715070
|
|
Vee = 238.540401033635
|
|
Vecp = 0.000000000000000E+000
|
|
T = 229.090583460083
|
|
|
|
|
|
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 39.909725 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75012.724403 s ] [ CPU TIME: 5061082.514436 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 39.909725 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75012.751536 s ] [ CPU TIME: 5061084.430522 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 39.910210 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75012.800158 s ] [ CPU TIME: 5061087.867887 s ] <<<<< ..
|
|
|
|
.. >>>>> [ IO READ: pruning ] <<<<< ..
|
|
|
|
.. >>>>> [ RES MEM : 39.910210 GB ] [ VIRT MEM : 50.706310 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 75012.918769 s ] [ CPU TIME: 5061096.244653 s ] <<<<< ..
|
|
|
|
* Number of unique beta determinants 4598811
|
|
* Number of unique alpha determinants 4621052
|
|
|
|
.. >>>>> [ RES MEM : 45.763725 GB ] [ VIRT MEM : 55.705627 GB ] <<<<< ..
|
|
.. >>>>> [ WALL TIME: 144452.658308 s ] [ CPU TIME: 9751851.536115 s ] <<<<< ..
|
|
|
|
|
|
Davidson Diagonalization
|
|
------------------------
|
|
|
|
* Number of states 1
|
|
* Number of states in diagonalization 4
|
|
* Number of determinants 83598126
|
|
* Number of threads for diagonalization 72
|
|
* Memory(Gb) 118.2909824736416
|
|
|
|
===== ================ =========== ===========
|
|
Iter Energy S^2 Residual
|
|
===== ================ =========== ===========
|
|
1 -229.3050340184 0.005531 0.896E-03
|
|
2 -229.3123812270 0.006629 0.141E-03
|
|
3 -229.3126883101 0.006937 0.200E-04
|
|
4 -229.3127286682 0.007037 0.198E-05
|
|
5 -229.3127350916 0.007050 0.264E-06
|
|
6 -229.3127364745 0.007051 0.643E-07
|
|
7 -229.3127368257 0.007051 0.158E-07
|
|
8 -229.3127369120 0.007051 0.418E-08
|
|
9 -229.3127369339 0.007051 0.932E-09
|
|
10 -229.3127369389 0.007051 0.217E-09
|
|
11 -229.3127369400 0.007051 0.536E-10
|
|
====== ================ =========== ===========
|
|
|
|
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.. >>>>> [ RES MEM : 127.971096 GB ] [ VIRT MEM : 145.368389 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 899382.261829 s ] [ CPU TIME: ************** s ] <<<<< ..
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.. >>>>> [ RES MEM : 45.131565 GB ] [ VIRT MEM : 55.053917 GB ] <<<<< ..
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.. >>>>> [ WALL TIME: 899390.760940 s ] [ CPU TIME: ************** s ] <<<<< ..
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* Energy of state 1 -229.3127369400170
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* S^2 of state 1 0.7051297124020358E-02
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