Master : irene4013 Slaves : irene4033,irene4127,irene5972,irene4015,irene4031,irene4030,irene4123,irene5973,irene4029,irene4043,irene4034,irene4357,irene4326,irene5771,irene5767,irene5252,irene5251,irene5761,irene5769 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: Two-electron integrals were not saved to disk in a previous run. If the 4-index transformation takes time, you may consider killing this job and running qp_run four_idx_transform pyrazine_opt as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 30/06/2021 04:33:48 =============== Quantum Package =============== Git Commit: Merge branch 'master' into dev Git Date : Sat Jun 19 00:36:08 2021 +0200 Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 EZFIO Dir : pyrazine_opt Task server running : tcp://10.131.0.14:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015259 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000286 s ] [ CPU TIME: 0.041836 s ] <<<<< .. * mo_num 104 MO map initialized: 14908530 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018833 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.045913 s ] [ CPU TIME: 0.269786 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019016 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.054342 s ] [ CPU TIME: 1.335729 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019016 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.075801 s ] [ CPU TIME: 4.061893 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019016 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.091830 s ] [ CPU TIME: 6.099168 s ] <<<<< .. AO map initialized : 18638565 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.096324 s ] [ CPU TIME: 6.662728 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.097079 s ] [ CPU TIME: 6.758814 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019329 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.100809 s ] [ CPU TIME: 7.210728 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019329 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.101550 s ] [ CPU TIME: 7.304829 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019382 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.113433 s ] [ CPU TIME: 8.755494 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.118544 s ] [ CPU TIME: 9.358278 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.119854 s ] [ CPU TIME: 9.525076 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019604 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.130628 s ] [ CPU TIME: 10.883164 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.022079 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.216610 s ] [ CPU TIME: 16.981535 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022312 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.219133 s ] [ CPU TIME: 17.307080 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022350 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.222707 s ] [ CPU TIME: 17.761749 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022358 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.226424 s ] [ CPU TIME: 18.233091 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022381 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.230538 s ] [ CPU TIME: 18.757820 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ N 7.000000 -1.410893 0.000000 0.000000 N 7.000000 1.410893 0.000000 0.000000 C 6.000000 -0.695926 1.128146 0.000000 C 6.000000 -0.695926 -1.128146 0.000000 C 6.000000 0.695926 1.128146 0.000000 C 6.000000 0.695926 -1.128146 0.000000 H 1.000000 -1.244806 2.057184 0.000000 H 1.000000 -1.244806 -2.057184 0.000000 H 1.000000 1.244806 2.057184 0.000000 H 1.000000 1.244806 -2.057184 0.000000 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0791 Angstrom Sorting the map AO integrals provided: Size of AO map : 113.836784362793 MB Number of AO integrals : 9730229 cpu time : 399.097870000000 s wall time : 3.39499998092651 s ( x 117.554601544087 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.160748 GB ] [ VIRT MEM : 8.990772 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.488241 s ] [ CPU TIME: 405.237168 s ] <<<<< .. Read mo_coef Buffers : 39.22267 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 1.085709 GB ] [ VIRT MEM : 12.277691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.595981 s ] [ CPU TIME: 412.805485 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.085709 GB ] [ VIRT MEM : 12.277691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3.597010 s ] [ CPU TIME: 412.940235 s ] <<<<< .. 6.363636 % in 3.38557696342468 s 270.623222351074 MB Molecular integrals provided: Size of MO map 270.623222351074 MB Number of MO integrals: 14908530 cpu time : 397.643098000000 s wall time : 4.18278408050537 s ( x 95.0666088295803 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.789959 GB ] [ VIRT MEM : 9.644234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.672216 s ] [ CPU TIME: 803.160537 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.789974 GB ] [ VIRT MEM : 9.644234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.674466 s ] [ CPU TIME: 803.443567 s ] <<<<< .. * mo_label MCSCF * Number of determinants 41943040 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.789974 GB ] [ VIRT MEM : 9.644234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.832686 s ] [ CPU TIME: 823.540808 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.789974 GB ] [ VIRT MEM : 9.644234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.833413 s ] [ CPU TIME: 823.632996 s ] <<<<< .. * Dimension of the psi arrays 41943040 Starting slaves Read psi_det .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 3.299530 GB ] [ VIRT MEM : 12.145218 GB ] <<<<< .. .. >>>>> [ WALL TIME: 172.973494 s ] [ CPU TIME: 2539.923259 s ] <<<<< .. Read psi_coef 41943040 1 .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 3.924725 GB ] [ VIRT MEM : 12.771202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 215.252713 s ] [ CPU TIME: 2953.835113 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 3.924725 GB ] [ VIRT MEM : 12.771202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 215.256671 s ] [ CPU TIME: 2953.835414 s ] <<<<< .. .. >>>>> [ RES MEM : 3.924725 GB ] [ VIRT MEM : 12.771202 GB ] <<<<< .. .. >>>>> [ WALL TIME: 215.260561 s ] [ CPU TIME: 2953.835679 s ] <<<<< .. Read n_states_diag * Number of unique alpha determinants 1859967 * Number of unique beta determinants 1859176 .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 11.264214 GB ] [ VIRT MEM : 23.529587 GB ] <<<<< .. .. >>>>> [ WALL TIME: 262.710627 s ] [ CPU TIME: 5131.299385 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 11.264214 GB ] [ VIRT MEM : 23.529587 GB ] <<<<< .. .. >>>>> [ WALL TIME: 262.711689 s ] [ CPU TIME: 5131.412937 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 11.264214 GB ] [ VIRT MEM : 23.529587 GB ] <<<<< .. .. >>>>> [ WALL TIME: 262.713707 s ] [ CPU TIME: 5131.621434 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 11.273621 GB ] [ VIRT MEM : 23.585072 GB ] <<<<< .. .. >>>>> [ WALL TIME: 262.890233 s ] [ CPU TIME: 5154.029150 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 11.273621 GB ] [ VIRT MEM : 23.585072 GB ] <<<<< .. .. >>>>> [ WALL TIME: 262.892194 s ] [ CPU TIME: 5154.280097 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 11.275982 GB ] [ VIRT MEM : 23.585072 GB ] <<<<< .. .. >>>>> [ WALL TIME: 263.000262 s ] [ CPU TIME: 5168.109154 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 11.000317 GB ] [ VIRT MEM : 20.852009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1355.764599 s ] [ CPU TIME: 6741.079485 s ] <<<<< .. .. >>>>> [ RES MEM : 11.000317 GB ] [ VIRT MEM : 20.852009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1355.764853 s ] [ CPU TIME: 6741.116151 s ] <<<<< .. * Nuclear repulsion energy 209.0820441706551 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 11.000317 GB ] [ VIRT MEM : 20.852009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1355.766028 s ] [ CPU TIME: 6741.263870 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 13.344639 GB ] [ VIRT MEM : 23.198219 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1357.617487 s ] [ CPU TIME: 6767.980526 s ] <<<<< .. .. >>>>> [ RES MEM : 13.347027 GB ] [ VIRT MEM : 23.198219 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1357.798823 s ] [ CPU TIME: 6771.294290 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1365.991230 s ] [ CPU TIME: 6874.950579 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.043103 s ] [ CPU TIME: 6874.950869 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.074120 s ] [ CPU TIME: 6874.951390 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.081809 s ] [ CPU TIME: 6874.951631 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.082521 s ] [ CPU TIME: 6874.951873 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.084086 s ] [ CPU TIME: 6874.952163 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.084691 s ] [ CPU TIME: 6874.952403 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 14.571976 GB ] [ VIRT MEM : 24.406776 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.085410 s ] [ CPU TIME: 6874.952657 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 14.608608 GB ] [ VIRT MEM : 24.430237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.094885 s ] [ CPU TIME: 6876.056040 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 14.608608 GB ] [ VIRT MEM : 24.430237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.095570 s ] [ CPU TIME: 6876.146304 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 14.608608 GB ] [ VIRT MEM : 24.430237 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.096227 s ] [ CPU TIME: 6876.230721 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 15.858490 GB ] [ VIRT MEM : 25.680729 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.441984 s ] [ CPU TIME: 6900.400625 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 16.171215 GB ] [ VIRT MEM : 25.993721 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.865520 s ] [ CPU TIME: 6954.584577 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 16.171215 GB ] [ VIRT MEM : 25.993721 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.866422 s ] [ CPU TIME: 6954.699925 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 16.171215 GB ] [ VIRT MEM : 25.993721 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.869872 s ] [ CPU TIME: 6955.140107 s ] <<<<< .. .. >>>>> [ RES MEM : 16.171215 GB ] [ VIRT MEM : 25.993721 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.870125 s ] [ CPU TIME: 6955.174335 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 128 * Memory(Gb) 68.51298764348030 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.5579104198 0.002597 0.283E-10 1 -263.5579104199 0.002597 0.136E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 43.075905 GB ] [ VIRT MEM : 77.345238 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2711.661968 s ] [ CPU TIME: 9738.550701 s ] <<<<< .. .. >>>>> [ RES MEM : 15.888351 GB ] [ VIRT MEM : 25.780277 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2713.125817 s ] [ CPU TIME: 9740.014403 s ] <<<<< .. * Energy of state 1 -263.5579104199219 * S^2 of state 1 0.2597086498552239E-02 * Saved determinants 41943040 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 14.317902 GB ] [ VIRT MEM : 24.216793 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3008.056112 s ] [ CPU TIME: 11785.984547 s ] <<<<< .. * Number of generators 41942969 * Number of comb teeth 100 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 16.012363 GB ] [ VIRT MEM : 25.874489 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3009.506665 s ] [ CPU TIME: 11787.412720 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 16.329906 GB ] [ VIRT MEM : 26.187481 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3009.953841 s ] [ CPU TIME: 11844.602418 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 16.329906 GB ] [ VIRT MEM : 26.187481 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3009.956630 s ] [ CPU TIME: 11844.961406 s ] <<<<< .. .. >>>>> [ RES MEM : 16.332569 GB ] [ VIRT MEM : 26.191345 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3033.535538 s ] [ CPU TIME: 12154.835247 s ] <<<<< .. * Number of selectors 41942969 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 21.968826 GB ] [ VIRT MEM : 31.817837 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3036.189131 s ] [ CPU TIME: 12182.478559 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.5579104199219 .. >>>>> [ RES MEM : 25.884361 GB ] [ VIRT MEM : 35.728821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3058.488415 s ] [ CPU TIME: 14279.286110 s ] <<<<< .. * Number of generators 41942969 * Number of comb teeth 100 .. >>>>> [ RES MEM : 25.884361 GB ] [ VIRT MEM : 35.728821 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3059.333868 s ] [ CPU TIME: 14280.131390 s ] <<<<< .. * Number of selectors 41942969 * pt2_n_tasks_max 870 * Number of tasks 51876593 * Number of fragmented tasks 154359 * Number of threads for PT2 128 * Memory (Gb) 62.58763539280743 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== * Number of active MOs 98 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 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 59.408604 GB ] [ VIRT MEM : 78.913364 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3181.300761 s ] [ CPU TIME: 16097.158866 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 100.049610 GB ] [ VIRT MEM : 119.952190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3414.616066 s ] [ CPU TIME: 41068.019805 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 100.051876 GB ] [ VIRT MEM : 119.952190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3414.617484 s ] [ CPU TIME: 41068.210451 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 100.053764 GB ] [ VIRT MEM : 119.952190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3414.618928 s ] [ CPU TIME: 41068.396042 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 100.059555 GB ] [ VIRT MEM : 119.952190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3414.622498 s ] [ CPU TIME: 41068.843290 s ] <<<<< .. 3 -263.593492 0.273E-02 0.285956 0.230E-01 0.004680 0.360E-03 4742.9127 4 -263.593164 0.187E-02 0.283359 0.157E-01 0.004633 0.247E-03 5510.9841 5 -263.594666 0.214E-02 0.297244 0.190E-01 0.004806 0.263E-03 6234.2226 6 -263.592859 0.257E-02 0.280247 0.236E-01 0.004609 0.297E-03 6902.0213 7 -263.593935 0.243E-02 0.289300 0.219E-01 0.004740 0.284E-03 7445.6108 8 -263.593678 0.211E-02 0.287283 0.189E-01 0.004704 0.248E-03 8054.4252 9 -263.593188 0.192E-02 0.281921 0.175E-01 0.004660 0.222E-03 8571.0506 10 -263.592948 0.173E-02 0.279094 0.159E-01 0.004641 0.199E-03 8699.6712 11 -263.592887 0.156E-02 0.279737 0.144E-01 0.004617 0.181E-03 8745.4338 12 -263.592859 0.142E-02 0.279478 0.131E-01 0.004613 0.165E-03 8975.7723 13 -263.592588 0.133E-02 0.276800 0.123E-01 0.004586 0.154E-03 9072.8016 14 -263.592695 0.124E-02 0.277908 0.114E-01 0.004593 0.142E-03 9462.4588 15 -263.592685 0.115E-02 0.277200 0.107E-01 0.004601 0.133E-03 9637.2688 16 -263.593068 0.114E-02 0.280254 0.104E-01 0.004651 0.134E-03 9704.3617 17 -263.592873 0.109E-02 0.278285 0.998E-02 0.004630 0.127E-03 9743.0422 18 -263.592570 0.107E-02 0.275896 0.971E-02 0.004589 0.127E-03 9878.7759 19 -263.592491 0.102E-02 0.275006 0.922E-02 0.004581 0.120E-03 10267.3281 20 -263.592614 0.972E-03 0.275934 0.879E-02 0.004597 0.115E-03 10649.8948 21 -263.592728 0.931E-03 0.276755 0.840E-02 0.004613 0.111E-03 10755.9767 22 -263.592515 0.913E-03 0.274776 0.825E-02 0.004590 0.108E-03 10798.2661 23 -263.592708 0.893E-03 0.276580 0.809E-02 0.004610 0.105E-03 10905.2220 24 -263.592526 0.875E-03 0.274971 0.791E-02 0.004589 0.103E-03 11093.9257 25 -263.592120 0.933E-03 0.271314 0.843E-02 0.004542 0.109E-03 11159.3557 26 -263.592412 0.944E-03 0.274226 0.863E-02 0.004573 0.110E-03 11218.8346 27 -263.592134 0.950E-03 0.272173 0.855E-02 0.004534 0.112E-03 11497.4479 28 -263.592114 0.916E-03 0.271761 0.825E-02 0.004535 0.108E-03 11733.2154 29 -263.592084 0.884E-03 0.271110 0.798E-02 0.004538 0.105E-03 12015.3994 30 -263.592024 0.856E-03 0.270890 0.771E-02 0.004527 0.102E-03 12245.6607 31 -263.592006 0.828E-03 0.270503 0.747E-02 0.004528 0.982E-04 12295.1242 32 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0.004490 0.246E-04 24151.7353 419 -263.591737 0.205E-03 0.268441 0.183E-02 0.004491 0.246E-04 24153.6173 420 -263.591726 0.205E-03 0.268353 0.183E-02 0.004490 0.245E-04 24161.2048 421 -263.591718 0.204E-03 0.268279 0.183E-02 0.004489 0.245E-04 24205.5129 422 -263.591718 0.204E-03 0.268295 0.182E-02 0.004489 0.244E-04 24234.8868 423 -263.591710 0.203E-03 0.268220 0.182E-02 0.004488 0.244E-04 24263.0138 424 -263.591698 0.203E-03 0.268096 0.182E-02 0.004487 0.244E-04 24276.1687 425 -263.591718 0.204E-03 0.268293 0.183E-02 0.004489 0.244E-04 24291.6656 426 -263.591703 0.204E-03 0.268161 0.183E-02 0.004487 0.244E-04 24304.5191 427 -263.591697 0.204E-03 0.268121 0.182E-02 0.004486 0.244E-04 24328.5005 428 -263.591706 0.203E-03 0.268230 0.182E-02 0.004487 0.243E-04 24334.7689 430 -263.591732 0.203E-03 0.268477 0.182E-02 0.004490 0.243E-04 24376.3034 431 -263.591736 0.203E-03 0.268516 0.182E-02 0.004490 0.242E-04 24404.2055 432 -263.591726 0.202E-03 0.268422 0.182E-02 0.004489 0.242E-04 24429.3968 433 -263.591723 0.202E-03 0.268395 0.181E-02 0.004489 0.241E-04 24438.9424 434 -263.591723 0.202E-03 0.268370 0.181E-02 0.004489 0.241E-04 24450.9816 435 -263.591733 0.201E-03 0.268433 0.181E-02 0.004490 0.241E-04 24471.7293 437 -263.591713 0.201E-03 0.268264 0.180E-02 0.004488 0.240E-04 24497.0779 438 -263.591720 0.201E-03 0.268293 0.180E-02 0.004489 0.240E-04 24508.3826 440 -263.591722 0.200E-03 0.268291 0.179E-02 0.004490 0.239E-04 24548.4602 441 -263.591736 0.200E-03 0.268428 0.179E-02 0.004491 0.239E-04 24582.1095 442 -263.591745 0.200E-03 0.268484 0.179E-02 0.004492 0.239E-04 24613.4612 443 -263.591744 0.199E-03 0.268476 0.179E-02 0.004492 0.239E-04 24615.0447 444 -263.591734 0.199E-03 0.268378 0.178E-02 0.004491 0.238E-04 24622.4831 445 -263.591736 0.199E-03 0.268388 0.178E-02 0.004492 0.238E-04 24646.2775 446 -263.591747 0.198E-03 0.268500 0.178E-02 0.004493 0.237E-04 24671.0888 447 -263.591752 0.198E-03 0.268573 0.178E-02 0.004493 0.237E-04 24682.5943 450 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0.268331 0.173E-02 0.004492 0.230E-04 24973.0523 467 -263.591720 0.192E-03 0.268236 0.173E-02 0.004491 0.230E-04 25007.4838 468 -263.591719 0.192E-03 0.268220 0.173E-02 0.004491 0.229E-04 25017.7692 469 -263.591726 0.192E-03 0.268281 0.172E-02 0.004491 0.229E-04 25026.6840 470 -263.591710 0.192E-03 0.268142 0.172E-02 0.004489 0.229E-04 25034.2459 472 -263.591701 0.191E-03 0.268037 0.172E-02 0.004489 0.228E-04 25059.0268 473 -263.591706 0.191E-03 0.268075 0.172E-02 0.004489 0.228E-04 25099.1183 474 -263.591711 0.191E-03 0.268137 0.171E-02 0.004490 0.228E-04 25111.7483 475 -263.591719 0.190E-03 0.268204 0.171E-02 0.004491 0.227E-04 25139.1464 476 -263.591726 0.190E-03 0.268247 0.171E-02 0.004491 0.227E-04 25153.3872 478 -263.591720 0.190E-03 0.268184 0.170E-02 0.004491 0.226E-04 25168.6702 479 -263.591723 0.189E-03 0.268198 0.170E-02 0.004491 0.226E-04 25190.0896 480 -263.591724 0.189E-03 0.268194 0.170E-02 0.004492 0.225E-04 25210.4830 481 -263.591724 0.188E-03 0.268193 0.169E-02 0.004492 0.225E-04 25231.3851 482 -263.591729 0.188E-03 0.268249 0.169E-02 0.004492 0.225E-04 25251.1700 483 -263.591717 0.187E-03 0.268168 0.168E-02 0.004490 0.224E-04 25277.7327 484 -263.591736 0.188E-03 0.268350 0.169E-02 0.004492 0.224E-04 25290.0649 485 -263.591732 0.187E-03 0.268348 0.169E-02 0.004492 0.224E-04 25314.5233 486 -263.591724 0.187E-03 0.268284 0.168E-02 0.004490 0.224E-04 25320.0134 487 -263.591735 0.187E-03 0.268407 0.169E-02 0.004491 0.223E-04 25342.5424 488 -263.591736 0.187E-03 0.268402 0.168E-02 0.004492 0.223E-04 25367.1625 489 -263.591739 0.187E-03 0.268424 0.168E-02 0.004492 0.222E-04 25378.7669 490 -263.591739 0.186E-03 0.268427 0.167E-02 0.004492 0.222E-04 25411.9806 491 -263.591730 0.186E-03 0.268374 0.167E-02 0.004491 0.222E-04 25428.7067 492 -263.591742 0.186E-03 0.268451 0.167E-02 0.004492 0.222E-04 25452.3858 493 -263.591752 0.186E-03 0.268541 0.167E-02 0.004493 0.222E-04 25483.4251 494 -263.591745 0.186E-03 0.268477 0.167E-02 0.004493 0.222E-04 25494.6120 495 -263.591746 0.185E-03 0.268474 0.166E-02 0.004493 0.221E-04 25517.7311 496 -263.591757 0.185E-03 0.268573 0.166E-02 0.004494 0.221E-04 25540.0718 497 -263.591753 0.185E-03 0.268527 0.166E-02 0.004494 0.221E-04 25553.0467 500 -263.591760 0.186E-03 0.268627 0.167E-02 0.004494 0.221E-04 25586.9505 502 -263.591749 0.185E-03 0.268546 0.167E-02 0.004493 0.221E-04 25603.4087 503 -263.591739 0.185E-03 0.268440 0.167E-02 0.004492 0.220E-04 25627.9076 504 -263.591743 0.185E-03 0.268476 0.167E-02 0.004492 0.220E-04 25639.0170 505 -263.591749 0.185E-03 0.268529 0.166E-02 0.004493 0.220E-04 25652.5288 506 -263.591751 0.184E-03 0.268543 0.166E-02 0.004493 0.219E-04 25667.6920 507 -263.591754 0.184E-03 0.268587 0.166E-02 0.004493 0.219E-04 25681.4378 508 -263.591755 0.184E-03 0.268608 0.165E-02 0.004493 0.218E-04 25694.5586 509 -263.591758 0.183E-03 0.268640 0.165E-02 0.004494 0.218E-04 25700.3638 510 -263.591776 0.184E-03 0.268769 0.165E-02 0.004496 0.219E-04 25713.1552 511 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0.268677 0.162E-02 0.004495 0.215E-04 25962.2258 528 -263.591761 0.180E-03 0.268619 0.162E-02 0.004495 0.215E-04 25982.2929 530 -263.591760 0.180E-03 0.268605 0.161E-02 0.004494 0.214E-04 26015.6553 531 -263.591768 0.179E-03 0.268674 0.161E-02 0.004496 0.214E-04 26031.3083 532 -263.591765 0.179E-03 0.268642 0.161E-02 0.004495 0.214E-04 26056.3860 533 -263.591765 0.179E-03 0.268643 0.161E-02 0.004495 0.213E-04 26069.8980 534 -263.591768 0.178E-03 0.268664 0.160E-02 0.004495 0.213E-04 26072.4259 535 -263.591762 0.178E-03 0.268618 0.160E-02 0.004495 0.213E-04 26110.7009 536 -263.591752 0.178E-03 0.268530 0.160E-02 0.004493 0.213E-04 26128.7105 537 -263.591734 0.179E-03 0.268382 0.161E-02 0.004491 0.213E-04 26133.3423 539 -263.591725 0.178E-03 0.268287 0.160E-02 0.004491 0.213E-04 26159.4430 540 -263.591717 0.178E-03 0.268200 0.160E-02 0.004490 0.213E-04 26190.2140 541 -263.591710 0.178E-03 0.268139 0.160E-02 0.004489 0.213E-04 26208.3176 542 -263.591701 0.178E-03 0.268063 0.160E-02 0.004488 0.213E-04 26231.6036 544 -263.591714 0.178E-03 0.268188 0.160E-02 0.004489 0.212E-04 26244.0656 545 -263.591716 0.177E-03 0.268226 0.159E-02 0.004489 0.212E-04 26283.6825 547 -263.591717 0.177E-03 0.268204 0.159E-02 0.004489 0.211E-04 26306.4499 548 -263.591718 0.177E-03 0.268201 0.159E-02 0.004490 0.211E-04 26330.1340 550 -263.591731 0.176E-03 0.268326 0.158E-02 0.004491 0.211E-04 26364.1242 552 -263.591736 0.176E-03 0.268361 0.158E-02 0.004492 0.210E-04 26391.8960 553 -263.591745 0.176E-03 0.268433 0.158E-02 0.004493 0.210E-04 26417.5494 556 -263.591743 0.175E-03 0.268417 0.157E-02 0.004493 0.209E-04 26457.8259 557 -263.591752 0.175E-03 0.268474 0.157E-02 0.004494 0.210E-04 26495.1460 558 -263.591745 0.175E-03 0.268409 0.157E-02 0.004493 0.209E-04 26503.6544 559 -263.591740 0.175E-03 0.268390 0.157E-02 0.004492 0.209E-04 26542.0557 560 -263.591732 0.175E-03 0.268321 0.157E-02 0.004491 0.209E-04 26553.4041 561 -263.591725 0.174E-03 0.268245 0.157E-02 0.004491 0.209E-04 26564.3263 562 -263.591730 0.174E-03 0.268288 0.156E-02 0.004491 0.208E-04 26584.1866 563 -263.591738 0.174E-03 0.268364 0.156E-02 0.004492 0.208E-04 26588.8855 565 -263.591749 0.174E-03 0.268511 0.157E-02 0.004493 0.208E-04 26652.9900 566 -263.591736 0.175E-03 0.268388 0.157E-02 0.004492 0.208E-04 26666.2396 567 -263.591738 0.174E-03 0.268411 0.157E-02 0.004492 0.208E-04 26679.3450 568 -263.591732 0.174E-03 0.268355 0.157E-02 0.004491 0.208E-04 26720.0244 569 -263.591721 0.174E-03 0.268257 0.157E-02 0.004490 0.208E-04 26737.4151 570 -263.591708 0.174E-03 0.268146 0.157E-02 0.004488 0.208E-04 26758.7575 571 -263.591702 0.174E-03 0.268082 0.157E-02 0.004487 0.208E-04 26763.6967 573 -263.591709 0.174E-03 0.268099 0.157E-02 0.004489 0.208E-04 26805.3042 575 -263.591714 0.174E-03 0.268135 0.156E-02 0.004490 0.207E-04 26829.4235 576 -263.591709 0.173E-03 0.268092 0.156E-02 0.004489 0.207E-04 26855.2593 577 -263.591726 0.174E-03 0.268238 0.156E-02 0.004491 0.208E-04 26884.0336 578 -263.591738 0.174E-03 0.268341 0.156E-02 0.004493 0.208E-04 26892.3843 579 -263.591733 0.174E-03 0.268287 0.156E-02 0.004492 0.207E-04 26911.1776 580 -263.591748 0.174E-03 0.268399 0.156E-02 0.004494 0.208E-04 26915.5262 582 -263.591741 0.174E-03 0.268313 0.156E-02 0.004494 0.208E-04 26939.3626 584 -263.591751 0.174E-03 0.268395 0.156E-02 0.004495 0.208E-04 26979.6002 585 -263.591749 0.174E-03 0.268377 0.156E-02 0.004495 0.207E-04 27008.4510 586 -263.591744 0.173E-03 0.268327 0.156E-02 0.004494 0.207E-04 27028.0610 587 -263.591743 0.173E-03 0.268320 0.155E-02 0.004494 0.207E-04 27054.0967 588 -263.591741 0.173E-03 0.268300 0.155E-02 0.004494 0.206E-04 27060.0961 589 -263.591751 0.173E-03 0.268380 0.155E-02 0.004495 0.206E-04 27081.0455 590 -263.591764 0.173E-03 0.268484 0.155E-02 0.004497 0.207E-04 27087.9931 591 -263.591749 0.173E-03 0.268356 0.155E-02 0.004495 0.207E-04 27109.7218 592 -263.591742 0.173E-03 0.268296 0.155E-02 0.004494 0.207E-04 27115.2235 594 -263.591742 0.173E-03 0.268332 0.155E-02 0.004494 0.206E-04 27153.2700 595 -263.591740 0.172E-03 0.268312 0.155E-02 0.004494 0.206E-04 27181.7604 596 -263.591740 0.172E-03 0.268308 0.154E-02 0.004494 0.206E-04 27194.9424 597 -263.591744 0.172E-03 0.268339 0.154E-02 0.004494 0.205E-04 27205.5051 599 -263.591740 0.171E-03 0.268323 0.154E-02 0.004493 0.205E-04 27230.4869 600 -263.591736 0.171E-03 0.268278 0.153E-02 0.004493 0.204E-04 27246.3157 601 -263.591742 0.171E-03 0.268337 0.153E-02 0.004493 0.204E-04 27261.8180 602 -263.591742 0.171E-03 0.268349 0.153E-02 0.004493 0.204E-04 27286.4857 606 -263.591751 0.171E-03 0.268417 0.153E-02 0.004495 0.204E-04 27343.1155 607 -263.591765 0.171E-03 0.268525 0.153E-02 0.004496 0.205E-04 27354.2979 608 -263.591776 0.171E-03 0.268646 0.153E-02 0.004497 0.205E-04 27381.7612 609 -263.591770 0.171E-03 0.268611 0.153E-02 0.004497 0.204E-04 27407.5775 611 -263.591772 0.170E-03 0.268649 0.153E-02 0.004496 0.204E-04 27432.9745 612 -263.591769 0.170E-03 0.268629 0.152E-02 0.004496 0.204E-04 27461.3204 616 -263.591775 0.169E-03 0.268672 0.151E-02 0.004497 0.203E-04 27514.7435 617 -263.591783 0.169E-03 0.268744 0.151E-02 0.004497 0.203E-04 27607.6820 622 -263.591782 0.168E-03 0.268709 0.150E-02 0.004498 0.202E-04 27608.9232 626 -263.591766 0.168E-03 0.268578 0.150E-02 0.004496 0.201E-04 27613.0240 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 4.495581580222893E-003 ------- .. >>>>> [ RES MEM : 26.669270 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30873.307559 s ] [ CPU TIME: 3410493.447843 s ] <<<<< .. * Number of generators 41942969 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 26.669281 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30874.927167 s ] [ CPU TIME: 3410495.067218 s ] <<<<< .. * Number of selectors 41942969 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9620706287265791 Summary at N_det = 41943040 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.55791042 # PT2 -0.03385570 0.00016759 # rPT2 -0.03370418 0.00016684 # # E+PT2 -263.59176612 0.00016759 # E+rPT2 -263.59161460 0.00016684 # ============ ============================= N_det = 41943040 N_states = 1 * State 1 < S^2 > = 2.597086498552239E-003 E = -263.557910419922 Variance = 0.268577934159873 +/- 1.498878870045593E-003 PT norm = 6.704909828046081E-002 +/- 1.498604533880288E-004 PT2 = -3.385569773118856E-002 +/- 1.675921175730031E-004 rPT2 = -3.370417785006923E-002 +/- 1.668420654567295E-004 E+PT2 = -263.591766117653 +/- 1.675921175730031E-004 E+rPT2 = -263.591614597772 +/- 1.668420654567295E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 28.231907 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30894.452134 s ] [ CPU TIME: 3412602.066735 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 = 209.082044170655 Ven = -1032.26708696395 Vee = 296.219677240522 Vecp = 0.000000000000000E+000 T = 263.407455132850 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 28.232002 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31012.543924 s ] [ CPU TIME: 3427715.756498 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 28.232014 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31012.578064 s ] [ CPU TIME: 3427720.087372 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 28.232014 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31012.608318 s ] [ CPU TIME: 3427723.922676 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 28.232018 GB ] [ VIRT MEM : 38.017197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31012.914042 s ] [ CPU TIME: 3427762.723813 s ] <<<<< .. * Number of unique alpha determinants 3264089 * Number of unique beta determinants 3266602 * Saved determinants 83886080 .. >>>>> [ RES MEM : 41.443119 GB ] [ VIRT MEM : 51.223911 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34260.425692 s ] [ CPU TIME: 3440575.939521 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83886080 * Number of threads for diagonalization 128 * Memory(Gb) 134.6463219635189 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -263.5579104199 0.002597 0.102E-02 1 -263.5648570712 0.002110 0.449E-04 2 -263.5649932774 0.002117 0.452E-05 3 -263.5650110181 0.002130 0.111E-05 4 -263.5650157119 0.002130 0.260E-06 5 -263.5650168332 0.002128 0.670E-07 6 -263.5650170998 0.002127 0.180E-07 7 -263.5650171733 0.002128 0.526E-08 8 -263.5650171942 0.002128 0.153E-08 9 -263.5650172004 0.002128 0.447E-09 10 -263.5650172023 0.002128 0.127E-09 11 -263.5650172028 0.002128 0.342E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 132.798992 GB ] [ VIRT MEM : 153.808182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61394.055568 s ] [ CPU TIME: 3503310.741335 s ] <<<<< .. .. >>>>> [ RES MEM : 40.924072 GB ] [ VIRT MEM : 50.680721 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61402.695437 s ] [ CPU TIME: 3503319.364158 s ] <<<<< .. * Energy of state 1 -263.5650172027916 * S^2 of state 1 0.2128447201158881E-02 * Saved determinants 83886080 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 40.915436 GB ] [ VIRT MEM : 50.680721 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61980.319367 s ] [ CPU TIME: 3506841.345952 s ] <<<<< .. * Number of generators 83885887 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 42.842110 GB ] [ VIRT MEM : 52.554630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62036.479784 s ] [ CPU TIME: 3507569.856266 s ] <<<<< .. * Number of selectors 83885887 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.5650172027916 .. >>>>> [ RES MEM : 55.514679 GB ] [ VIRT MEM : 65.211864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62118.447749 s ] [ CPU TIME: 3514650.085564 s ] <<<<< .. * Number of generators 83885887 * Number of comb teeth 100 .. >>>>> [ RES MEM : 55.514679 GB ] [ VIRT MEM : 65.211864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62120.378408 s ] [ CPU TIME: 3514652.015987 s ] <<<<< .. * Number of selectors 83885887 * pt2_n_tasks_max 870 * Number of tasks 94727568 * Number of fragmented tasks 186069 * Number of threads for PT2 128 * Memory (Gb) 67.16106867972761 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -263.595607 0.402E-02 0.249057 0.390E-01 0.003949 0.417E-03 11996.7196 4 -263.594781 0.284E-02 0.242345 0.272E-01 0.003843 0.303E-03 14078.8758 5 -263.594461 0.217E-02 0.240694 0.206E-01 0.003798 0.234E-03 15904.8947 6 -263.594062 0.180E-02 0.236874 0.171E-01 0.003752 0.194E-03 17621.9560 7 -263.594997 0.179E-02 0.243250 0.158E-01 0.003884 0.213E-03 18704.5764 8 -263.594792 0.156E-02 0.241380 0.137E-01 0.003863 0.185E-03 20483.6515 9 -263.595377 0.149E-02 0.248619 0.142E-01 0.003909 0.169E-03 21989.9513