Date: 08/07/2021 21:14:31 =============== Quantum Package =============== Git Commit: Merge branch 'master' into dev Git Date : Sat Jun 19 00:36:08 2021 +0200 Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 EZFIO Dir : benzene_opt Task server running : tcp://10.131.16.53:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015125 GB ] [ VIRT MEM : 0.202312 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001169 s ] [ CPU TIME: 0.046768 s ] <<<<< .. * mo_num 114 MO map initialized: 21487290 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018726 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047017 s ] [ CPU TIME: 0.269930 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.018913 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.051538 s ] [ CPU TIME: 0.843436 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018913 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.062805 s ] [ CPU TIME: 2.274727 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.018913 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.075873 s ] [ CPU TIME: 3.935227 s ] <<<<< .. AO map initialized : 26357430 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080083 s ] [ CPU TIME: 4.464858 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.080763 s ] [ CPU TIME: 4.551128 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019310 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.084065 s ] [ CPU TIME: 4.945916 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019310 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.084795 s ] [ CPU TIME: 5.039284 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019371 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.088896 s ] [ CPU TIME: 5.519216 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.093113 s ] [ CPU TIME: 5.994174 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.094307 s ] [ CPU TIME: 6.145762 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019623 GB ] [ VIRT MEM : 8.645535 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.097490 s ] [ CPU TIME: 6.541578 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.163255 s ] [ CPU TIME: 10.974214 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022312 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.165685 s ] [ CPU TIME: 11.287206 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022385 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.169757 s ] [ CPU TIME: 11.805159 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022392 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.173034 s ] [ CPU TIME: 12.221690 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022415 GB ] [ VIRT MEM : 8.817562 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.176289 s ] [ CPU TIME: 12.635315 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.392503 0.000000 C 6.000000 -1.205943 0.696252 0.000000 C 6.000000 -1.205943 -0.696252 0.000000 C 6.000000 0.000000 -1.392503 0.000000 C 6.000000 1.205943 -0.696252 0.000000 C 6.000000 1.205943 0.696252 0.000000 H 1.000000 -2.141717 1.236521 0.000000 H 1.000000 -2.141717 -1.236521 0.000000 H 1.000000 0.000000 -2.473042 0.000000 H 1.000000 2.141717 -1.236521 0.000000 H 1.000000 2.141717 1.236521 0.000000 H 1.000000 0.000000 2.473042 0.000000 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0805 Angstrom Sorting the map AO integrals provided: Size of AO map : 162.047611236572 MB Number of AO integrals : 13766439 cpu time : 480.594775000000 s wall time : 4.10952305793762 s ( x 116.946606266565 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.202866 GB ] [ VIRT MEM : 9.047634 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.187189 s ] [ CPU TIME: 484.579996 s ] <<<<< .. Read mo_coef Buffers : 51.06487 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 1.541603 GB ] [ VIRT MEM : 13.860615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.286380 s ] [ CPU TIME: 494.671176 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.541603 GB ] [ VIRT MEM : 13.860615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.287285 s ] [ CPU TIME: 494.789827 s ] <<<<< .. 7.500000 % in 4.65193796157837 s 409.829036712646 MB Molecular integrals provided: Size of MO map 409.828807830811 MB Number of MO integrals: 21482192 cpu time : 591.535342000000 s wall time : 5.97829294204712 s ( x 98.9471990975142 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.166535 s ] [ CPU TIME: 1076.417037 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.167877 s ] [ CPU TIME: 1076.588186 s ] <<<<< .. * mo_label MCSCF * Number of determinants 167772160 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.192923 s ] [ CPU TIME: 1079.768991 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.441151 GB ] [ VIRT MEM : 10.282818 GB ] <<<<< .. .. >>>>> [ WALL TIME: 10.193652 s ] [ CPU TIME: 1079.862162 s ] <<<<< .. * Dimension of the psi arrays 167772160 Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 11.448254 GB ] [ VIRT MEM : 20.283802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 558.341779 s ] [ CPU TIME: 7890.675329 s ] <<<<< .. Read psi_coef 167772160 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 13.948566 GB ] [ VIRT MEM : 22.784786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 693.545585 s ] [ CPU TIME: 9703.286886 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 13.948566 GB ] [ VIRT MEM : 22.784786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 693.546449 s ] [ CPU TIME: 9703.287193 s ] <<<<< .. .. >>>>> [ RES MEM : 13.948566 GB ] [ VIRT MEM : 22.784786 GB ] <<<<< .. .. >>>>> [ WALL TIME: 693.547052 s ] [ CPU TIME: 9703.287452 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 6094368 * Number of unique beta determinants 6103631 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 40.522358 GB ] [ VIRT MEM : 59.954678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 903.426188 s ] [ CPU TIME: 19242.660943 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 40.522358 GB ] [ VIRT MEM : 59.954678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 903.427096 s ] [ CPU TIME: 19242.768710 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 40.522358 GB ] [ VIRT MEM : 59.954678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 903.441169 s ] [ CPU TIME: 19244.358664 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 40.533916 GB ] [ VIRT MEM : 60.010162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 903.693190 s ] [ CPU TIME: 19276.324176 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 40.533916 GB ] [ VIRT MEM : 60.010162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 903.694492 s ] [ CPU TIME: 19276.492256 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 40.535652 GB ] [ VIRT MEM : 60.010162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 903.845385 s ] [ CPU TIME: 19295.803679 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 39.313679 GB ] [ VIRT MEM : 48.893162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13298.896432 s ] [ CPU TIME: 35789.855754 s ] <<<<< .. .. >>>>> [ RES MEM : 39.313679 GB ] [ VIRT MEM : 48.893162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13298.896602 s ] [ CPU TIME: 35789.855894 s ] <<<<< .. * Nuclear repulsion energy 203.8798184649945 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 39.313835 GB ] [ VIRT MEM : 48.893162 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13298.901790 s ] [ CPU TIME: 35789.856283 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 48.688942 GB ] [ VIRT MEM : 58.270622 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13308.192814 s ] [ CPU TIME: 35824.193720 s ] <<<<< .. .. >>>>> [ RES MEM : 48.689384 GB ] [ VIRT MEM : 58.270622 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13308.333722 s ] [ CPU TIME: 35832.100129 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13343.355850 s ] [ CPU TIME: 36075.302425 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13343.363404 s ] [ CPU TIME: 36075.302776 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13343.379788 s ] [ CPU TIME: 36075.303248 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13343.399386 s ] [ CPU TIME: 36075.303685 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13343.412836 s ] [ CPU TIME: 36075.304036 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 53.581535 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13343.428863 s ] [ CPU TIME: 36075.304369 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 53.581539 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13343.444509 s ] [ CPU TIME: 36075.304716 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 53.581539 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13343.451676 s ] [ CPU TIME: 36075.305037 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 53.599201 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13343.480293 s ] [ CPU TIME: 36078.899308 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 53.599201 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13343.493690 s ] [ CPU TIME: 36080.605654 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 53.599201 GB ] [ VIRT MEM : 63.077915 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13343.508342 s ] [ CPU TIME: 36082.467112 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 58.598274 GB ] [ VIRT MEM : 68.075550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13345.260250 s ] [ CPU TIME: 36103.576804 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13346.950727 s ] [ CPU TIME: 36318.673578 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13346.962512 s ] [ CPU TIME: 36320.173143 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13346.992279 s ] [ CPU TIME: 36323.954373 s ] <<<<< .. .. >>>>> [ RES MEM : 59.846573 GB ] [ VIRT MEM : 69.326042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13346.992529 s ] [ CPU TIME: 36323.987431 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 167772160 * Number of threads for diagonalization 128 * Memory(Gb) 179.5376057326794 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -231.5413391318 0.002369 0.891E-03 1 -231.5471240332 0.001901 0.324E-04 2 -231.5472320679 0.001904 0.459E-05 3 -231.5472479375 0.001911 0.117E-05 4 -231.5472528400 0.001910 0.247E-06 5 -231.5472538990 0.001908 0.554E-07 6 -231.5472541221 0.001908 0.133E-07 7 -231.5472541761 0.001909 0.322E-08 1 -231.5472541865 0.001909 0.121E-08 2 -231.5472541913 0.001909 0.405E-09 3 -231.5472541930 0.001909 0.128E-09 4 -231.5472541935 0.001909 0.390E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 177.465965 GB ] [ VIRT MEM : 188.685471 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75768.904420 s ] [ CPU TIME: 133487.665647 s ] <<<<< .. .. >>>>> [ RES MEM : 58.716030 GB ] [ VIRT MEM : 69.933010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75779.172051 s ] [ CPU TIME: 133497.918592 s ] <<<<< .. * Energy of state 1 -231.5472541934886 * S^2 of state 1 0.1908713753326427E-02 * Saved determinants 167772160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 52.458538 GB ] [ VIRT MEM : 63.682026 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76774.200481 s ] [ CPU TIME: 141034.622372 s ] <<<<< .. * Number of generators 167771577 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 59.288158 GB ] [ VIRT MEM : 70.467190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76780.139580 s ] [ CPU TIME: 141051.078670 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 60.542976 GB ] [ VIRT MEM : 71.717682 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76781.845339 s ] [ CPU TIME: 141266.647163 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 60.542976 GB ] [ VIRT MEM : 71.717682 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76781.875961 s ] [ CPU TIME: 141267.235007 s ] <<<<< .. .. >>>>> [ RES MEM : 60.506439 GB ] [ VIRT MEM : 71.611771 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76889.532583 s ] [ CPU TIME: 142127.025232 s ] <<<<< .. * Number of selectors 167771577 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 83.019936 GB ] [ VIRT MEM : 94.113262 GB ] <<<<< .. .. >>>>> [ WALL TIME: 76901.754063 s ] [ CPU TIME: 142168.437537 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 870 * PT2 Energy denominator -231.5472541934886 .. >>>>> [ RES MEM : 98.648880 GB ] [ VIRT MEM : 109.742996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 77077.914745 s ] [ CPU TIME: 159389.824270 s ] <<<<< .. * Number of generators 167771577 * Number of comb teeth 100 .. >>>>> [ RES MEM : 98.648880 GB ] [ VIRT MEM : 109.742996 GB ] <<<<< .. .. >>>>> [ WALL TIME: 77081.609868 s ] [ CPU TIME: 159393.517766 s ] <<<<< .. * Number of selectors 167771577 * pt2_n_tasks_max 870 * Number of tasks 173231391 * Number of fragmented tasks 209000 * Number of threads for PT2 128 * Memory (Gb) 91.11408637013287 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * Number of active MOs 108 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 149.992599 GB ] [ VIRT MEM : 202.741692 GB ] <<<<< .. .. >>>>> [ WALL TIME: 77685.438178 s ] [ CPU TIME: 171178.458380 s ] <<<<< .. Program exited with code 255. Wall time: 21:35:15