Date: 20/12/2020 21:21:12 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : pyridazine.restart Task server running : tcp://172.28.1.105:41279 * mo_num 104 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.079545 s ] [ CPU TIME: 5.089033 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.091419 s ] [ CPU TIME: 5.834991 s ] <<<<< .. * N_int 2 MO map initialized: 14908530 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.094528 s ] [ CPU TIME: 6.035151 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.096260 s ] [ CPU TIME: 6.150534 s ] <<<<< .. AO map initialized : 18638565 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103312 s ] [ CPU TIME: 6.612306 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011463 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.106573 s ] [ CPU TIME: 6.826866 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011494 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.111274 s ] [ CPU TIME: 7.102515 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011547 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.115634 s ] [ CPU TIME: 7.360108 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011715 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.155426 s ] [ CPU TIME: 10.143157 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.011715 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.163408 s ] [ CPU TIME: 10.701492 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.013191 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.343419 s ] [ CPU TIME: 22.638518 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.013332 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.347064 s ] [ CPU TIME: 22.879208 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.350747 s ] [ CPU TIME: 23.123641 s ] <<<<< .. .. >>>>> [ RES MEM : 0.013371 GB ] [ VIRT MEM : 5.010490 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.353875 s ] [ CPU TIME: 23.330695 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.688729 -1.225325 C 6.000000 0.000000 -0.688729 -1.225325 C 6.000000 0.000000 1.319090 0.018592 C 6.000000 0.000000 -1.319090 0.018592 N 7.000000 0.000000 0.667971 1.180619 N 7.000000 0.000000 -0.667971 1.180619 H 1.000000 0.000000 2.396137 0.102130 H 1.000000 0.000000 -2.396137 0.102130 H 1.000000 0.000000 1.264794 -2.137705 H 1.000000 0.000000 -1.264794 -2.137705 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 113.518476486206 MB Number of AO integrals : 9772013 cpu time : 375.361356000000 s wall time : 5.97834706306458 s ( x 62.7868124818409 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.130215 GB ] [ VIRT MEM : 5.193436 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6.169997 s ] [ CPU TIME: 386.559552 s ] <<<<< .. Buffers : 39.22267 MB / core 6.363636 % in 2.98227691650391 s 2.47127151489258 MB 81.81818 % in 5.38104701042175 s 205.087104797363 MB Molecular integrals provided: Size of MO map 202.240749359131 MB Number of MO integrals: 10523711 cpu time : 417.987623000000 s wall time : 7.15282917022705 s ( x 58.4366847092941 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.940044 GB ] [ VIRT MEM : 6.071262 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.310958 s ] [ CPU TIME: 805.191622 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.940044 GB ] [ VIRT MEM : 6.071262 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.313400 s ] [ CPU TIME: 805.364815 s ] <<<<< .. * Number of determinants 41943017 * Dimension of the psi arrays 41943017 Read psi_coef 41943017 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 1.562397 GB ] [ VIRT MEM : 6.696270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.262718 s ] [ CPU TIME: 2015.496551 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 1.562397 GB ] [ VIRT MEM : 6.696270 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100.263357 s ] [ CPU TIME: 2015.497004 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 4.062714 GB ] [ VIRT MEM : 9.196278 GB ] <<<<< .. .. >>>>> [ WALL TIME: 438.987885 s ] [ CPU TIME: 6683.090432 s ] <<<<< .. .. >>>>> [ RES MEM : 4.062786 GB ] [ VIRT MEM : 9.196278 GB ] <<<<< .. .. >>>>> [ WALL TIME: 439.011078 s ] [ CPU TIME: 6684.076218 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 4.062786 GB ] [ VIRT MEM : 9.196278 GB ] <<<<< .. .. >>>>> [ WALL TIME: 439.011917 s ] [ CPU TIME: 6684.131077 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 5.309429 GB ] [ VIRT MEM : 10.446281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 443.292757 s ] [ CPU TIME: 6851.188050 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 443.295637 s ] [ CPU TIME: 6851.371525 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 443.304835 s ] [ CPU TIME: 6852.023764 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 443.312935 s ] [ CPU TIME: 6852.597840 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 443.313728 s ] [ CPU TIME: 6852.654550 s ] <<<<< .. .. >>>>> [ RES MEM : 5.327297 GB ] [ VIRT MEM : 10.463894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 443.315572 s ] [ CPU TIME: 6852.785419 s ] <<<<< .. Read n_states_diag * Number of unique beta determinants 3411277 * Number of unique alpha determinants 3431596 .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 12.566711 GB ] [ VIRT MEM : 20.208736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 477.102513 s ] [ CPU TIME: 7541.112832 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 12.566711 GB ] [ VIRT MEM : 20.208736 GB ] <<<<< .. .. >>>>> [ WALL TIME: 477.104302 s ] [ CPU TIME: 7541.240550 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 12.569283 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 477.158449 s ] [ CPU TIME: 7545.026897 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 12.569283 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 477.159292 s ] [ CPU TIME: 7545.086940 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 12.569508 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 477.180804 s ] [ CPU TIME: 7545.402212 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 12.569508 GB ] [ VIRT MEM : 20.274956 GB ] <<<<< .. .. >>>>> [ WALL TIME: 477.182660 s ] [ CPU TIME: 7545.533560 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17967.593183 s ] [ CPU TIME: 1188260.106770 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17967.631310 s ] [ CPU TIME: 1188260.107748 s ] <<<<< .. .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17967.651564 s ] [ CPU TIME: 1188260.108724 s ] <<<<< .. .. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17967.651830 s ] [ CPU TIME: 1188260.108930 s ] <<<<< .. * Nuclear repulsion energy 208.2702930201580 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 14.834858 GB ] [ VIRT MEM : 25.887592 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17967.683628 s ] [ CPU TIME: 1188260.110016 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 17.178898 GB ] [ VIRT MEM : 28.231850 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17970.165537 s ] [ CPU TIME: 1188300.870942 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 17.178898 GB ] [ VIRT MEM : 28.231850 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17970.190238 s ] [ CPU TIME: 1188300.871782 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 17.178898 GB ] [ VIRT MEM : 28.231850 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17970.219615 s ] [ CPU TIME: 1188300.872946 s ] <<<<< .. .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 18.428928 GB ] [ VIRT MEM : 29.481853 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17971.185769 s ] [ CPU TIME: 1188301.814485 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17972.462207 s ] [ CPU TIME: 1188393.445775 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17972.521986 s ] [ CPU TIME: 1188397.680513 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17972.544374 s ] [ CPU TIME: 1188399.266687 s ] <<<<< .. .. >>>>> [ RES MEM : 18.734062 GB ] [ VIRT MEM : 29.794357 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17972.544727 s ] [ CPU TIME: 1188399.292258 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943017 * Number of threads for diagonalization 72 * Memory(Gb) 65.76256126537919 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -263.4257501633 0.007024 0.639E-10 2 -263.4257501635 0.007024 0.198E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 44.364494 GB ] [ VIRT MEM : 77.951553 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52970.069910 s ] [ CPU TIME: 3549364.448528 s ] <<<<< .. .. >>>>> [ RES MEM : 18.427101 GB ] [ VIRT MEM : 29.514034 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52972.254743 s ] [ CPU TIME: 3549372.031796 s ] <<<<< .. * Energy of state 1 -263.4257501635407 * S^2 of state 1 0.7023712380347076E-02 * Saved determinants 41943017 -------------------------------------------------------------------------------- .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 16.865974 GB ] [ VIRT MEM : 27.952534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53510.100484 s ] [ CPU TIME: 3555532.580964 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 16.865974 GB ] [ VIRT MEM : 27.952534 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53510.121738 s ] [ CPU TIME: 3555532.581919 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 14.642025 GB ] [ VIRT MEM : 20.762272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53530.542359 s ] [ CPU TIME: 3555997.992995 s ] <<<<< .. .. >>>>> [ RES MEM : 14.642025 GB ] [ VIRT MEM : 20.762272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53530.583022 s ] [ CPU TIME: 3556000.862346 s ] <<<<< .. * Number of generators 41930021 .. >>>>> [ RES MEM : 14.642025 GB ] [ VIRT MEM : 20.762272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53530.677225 s ] [ CPU TIME: 3556007.628384 s ] <<<<< .. * Number of selectors 41930021 * Number of comb teeth 100 * Number of core MOs 6 * pt2_n_tasks_max 870 * PT2 Energy denominator -263.4257501635407 .. >>>>> [ RES MEM : 25.893669 GB ] [ VIRT MEM : 32.016068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53560.017680 s ] [ CPU TIME: 3557236.956268 s ] <<<<< .. * Number of generators 41930021 .. >>>>> [ RES MEM : 25.893669 GB ] [ VIRT MEM : 32.016068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53560.108963 s ] [ CPU TIME: 3557237.047272 s ] <<<<< .. * Number of selectors 41930021 * Number of comb teeth 100 * pt2_n_tasks_max 870 * Number of tasks 42625541 * Number of fragmented tasks 11384 * Number of threads for PT2 72 * Memory (Gb) 36.89311319839209 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= * Number of virtual MOs 0 * 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 inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 48.131588 GB ] [ VIRT MEM : 54.263378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 53694.557613 s ] [ CPU TIME: 3558733.468723 s ] <<<<< .. 3 -263.5122536508 0.112E-02 0.6976930482 0.0110490236 5063.9502 4 -263.5125292906 0.768E-03 0.6994328769 0.0110859801 6013.9361 5 -263.5119489715 0.792E-03 0.6954732307 0.0109971103 6960.5479 6 -263.5128775761 0.108E-02 0.7057629201 0.0110841659 7858.4015 7 -263.5128905355 0.901E-03 0.7055344983 0.0110865257 8552.7918 8 -263.5121543510 0.991E-03 0.6970713972 0.0110269470 9433.4783 9 -263.5122302342 0.868E-03 0.6976805579 0.0110369917 10363.8917 10 -263.5124829229 0.790E-03 0.7001448421 0.0110628716 10773.7631 11 -263.5126019998 0.762E-03 0.7009966738 0.0110804414 10826.5657 12 -263.5123050783 0.757E-03 0.6975915042 0.0110560067 11372.6049 13 -263.5123943570 0.701E-03 0.6985756283 0.0110664218 11560.2308 14 -263.5122430469 0.666E-03 0.6963383925 0.0110615164 12163.8259 15 -263.5123604806 0.620E-03 0.6961340981 0.0110936433 12625.3004 16 -263.5122842331 0.585E-03 0.6955404221 0.0110838252 12941.3697 18 -263.5123493103 0.524E-03 0.6965093314 0.0110844888 13292.3530 19 -263.5124632571 0.509E-03 0.6969280618 0.0111100893 14014.4743 20 -263.5123740212 0.491E-03 0.6963544023 0.0110963011 14700.9468 21 -263.5123557712 0.467E-03 0.6960381093 0.0110944909 15032.4208 22 -263.5122402910 0.464E-03 0.6941972975 0.0110936017 15099.8375 23 -263.5122115267 0.445E-03 0.6937458494 0.0110940117 15297.3379 24 -263.5121639794 0.428E-03 0.6933908039 0.0110864616 15593.3658 25 -263.5120335587 0.429E-03 0.6921990821 0.0110701073 15871.2361 26 -263.5119652755 0.418E-03 0.6920689628 0.0110557306 16234.4137 27 -263.5119195343 0.405E-03 0.6918975137 0.0110468759 16506.9452 28 -263.5119435574 0.371E-03 0.6921809476 0.0110474156 17052.4027 29 -263.5119254878 0.358E-03 0.6919360199 0.0110465759 17548.2010 30 -263.5121522160 0.383E-03 0.6943500817 0.0110681828 18079.7338 31 -263.5121201101 0.371E-03 0.6946145025 0.0110573951 18196.4537 32 -263.5121268812 0.360E-03 0.6948171914 0.0110554987 18747.8985 33 -263.5121491600 0.354E-03 0.6948963839 0.0110594875 18898.8407 34 -263.5120726904 0.352E-03 0.6940439584 0.0110532386 19463.2218 35 -263.5120380268 0.339E-03 0.6934989037 0.0110530587 20049.7039 37 -263.5121354043 0.369E-03 0.6946512740 0.0110603933 20273.6298 38 -263.5121492222 0.359E-03 0.6948924297 0.0110610742 20295.2358 40 -263.5121816885 0.351E-03 0.6958473226 0.0110568592 20479.1335 41 -263.5122091177 0.343E-03 0.6960768020 0.0110608462 20831.0093 42 -263.5121802158 0.336E-03 0.6958665781 0.0110576284 21287.4837 43 -263.5121543930 0.330E-03 0.6957798616 0.0110522937 21688.4313 44 -263.5121735629 0.323E-03 0.6959565067 0.0110544514 22049.6147 46 -263.5120623892 0.318E-03 0.6948189852 0.0110434655 22269.2935 47 -263.5121616651 0.327E-03 0.6958320590 0.0110532839 22370.0165 48 -263.5122169088 0.325E-03 0.6961727951 0.0110619679 22553.4749 49 -263.5121887752 0.324E-03 0.6959599427 0.0110583690 22822.7020 50 -263.5122205134 0.319E-03 0.6962020496 0.0110624402 23021.2413 51 -263.5121790875 0.315E-03 0.6958516854 0.0110569009 23151.6772 52 -263.5122377950 0.317E-03 0.6964161807 0.0110635604 23286.5031 53 -263.5122649177 0.313E-03 0.6967600326 0.0110659086 23449.5317 54 -263.5122459351 0.307E-03 0.6966800825 0.0110623185 23625.9245 55 -263.5122626192 0.292E-03 0.6966577923 0.0110671800 23771.2089 56 -263.5123196344 0.293E-03 0.6972696560 0.0110725553 24313.6570 59 -263.5122765074 0.280E-03 0.6970386664 0.0110656419 24362.4637 60 -263.5122638935 0.278E-03 0.6970105140 0.0110627203 24650.7069 63 -263.5123703554 0.305E-03 0.6982257257 0.0110716316 24786.5231 64 -263.5123620673 0.300E-03 0.6982322536 0.0110694958 24920.2210 65 -263.5123383294 0.297E-03 0.6979673686 0.0110675593 25395.1297 69 -263.5123687430 0.290E-03 0.6982466491 0.0110715029 25410.6582 71 -263.5124429334 0.287E-03 0.6989070623 0.0110802934 25558.0487 72 -263.5124120461 0.283E-03 0.6985281672 0.0110782110 25643.7177 73 -263.5124335056 0.280E-03 0.6986848980 0.0110807949 25681.9407 74 -263.5124085359 0.277E-03 0.6984069947 0.0110784822 25841.9793 75 -263.5124441698 0.276E-03 0.6987965846 0.0110815953 25988.0758 76 -263.5124330133 0.273E-03 0.6987749862 0.0110795659 26026.6711 77 -263.5124518902 0.270E-03 0.6989838425 0.0110814600 26278.9527 78 -263.5124422000 0.266E-03 0.6988847731 0.0110802185 26389.4068 79 -263.5124561141 0.263E-03 0.6990913088 0.0110809957 26412.0950 80 -263.5124392113 0.261E-03 0.6989335917 0.0110788066 26675.9845 81 -263.5124127472 0.250E-03 0.6986412499 0.0110766536 26738.1880 82 -263.5123672714 0.251E-03 0.6980747817 0.0110736401 26833.3082 83 -263.5123620538 0.248E-03 0.6978995657 0.0110747016 26868.2642 84 -263.5123675166 0.245E-03 0.6979106588 0.0110756772 27104.3521 85 -263.5123742111 0.242E-03 0.6979572638 0.0110767608 27136.1647 86 -263.5123309558 0.244E-03 0.6974651828 0.0110730337 27314.4075 87 -263.5123189911 0.241E-03 0.6973476620 0.0110716895 27494.8226 89 -263.5122627171 0.238E-03 0.6970079160 0.0110626492 27588.3331 90 -263.5122442902 0.236E-03 0.6968342251 0.0110608224 27620.5078 91 -263.5122302270 0.234E-03 0.6967254192 0.0110590709 27838.5079 92 -263.5122178179 0.235E-03 0.6965773492 0.0110586203 27961.0539 93 -263.5122054995 0.233E-03 0.6964934969 0.0110569158 28091.4845 94 -263.5122206492 0.231E-03 0.6965583262 0.0110597254 28100.8467 95 -263.5122252767 0.228E-03 0.6965760933 0.0110604007 28180.6888 96 -263.5122101575 0.227E-03 0.6964185697 0.0110588465 28246.4192 97 -263.5122308030 0.225E-03 0.6966325075 0.0110609307 28452.1639 98 -263.5122139993 0.223E-03 0.6964889869 0.0110589972 28532.1227 100 -263.5122079682 0.222E-03 0.6963083120 0.0110602271 28589.1491 101 -263.5121753148 0.222E-03 0.6959705028 0.0110570746 28693.8634 103 -263.5121762063 0.218E-03 0.6960510266 0.0110564025 28844.6426 104 -263.5121678665 0.216E-03 0.6959686144 0.0110554474 28989.9667 105 -263.5121799495 0.214E-03 0.6961055655 0.0110561444 29145.1037 107 -263.5122186767 0.217E-03 0.6964905176 0.0110602245 29223.6320 108 -263.5122493105 0.218E-03 0.6968929477 0.0110620011 29236.5109 109 -263.5122508995 0.216E-03 0.6969209259 0.0110620870 29308.7697 110 -263.5122736053 0.215E-03 0.6971929249 0.0110640532 29506.5411 111 -263.5122818629 0.213E-03 0.6972562806 0.0110651839 29578.4979 112 -263.5122657923 0.212E-03 0.6971079776 0.0110634855 29629.8847 113 -263.5122261190 0.204E-03 0.6967556350 0.0110587922 29770.9648 114 -263.5121870871 0.206E-03 0.6963672127 0.0110547255 29962.8838 115 -263.5121756397 0.204E-03 0.6962412622 0.0110535716 30090.1838 118 -263.5121750787 0.200E-03 0.6962161889 0.0110538962 30197.6882 119 -263.5121689120 0.198E-03 0.6961067787 0.0110538377 30201.7880 120 -263.5121594075 0.197E-03 0.6959950283 0.0110532813 30390.4326 121 -263.5121338216 0.197E-03 0.6957458995 0.0110505913 30406.2800 122 -263.5121538301 0.196E-03 0.6959202933 0.0110530217 30504.4851 123 -263.5121782172 0.196E-03 0.6961140415 0.0110555846 30698.1499 124 -263.5121695998 0.195E-03 0.6959929593 0.0110551456 30901.3817 125 -263.5121696328 0.193E-03 0.6959692905 0.0110552750 31064.9061 126 -263.5121938769 0.193E-03 0.6961039215 0.0110590030 31216.3046 127 -263.5122013066 0.192E-03 0.6961783726 0.0110598546 31250.5557 128 -263.5121713885 0.192E-03 0.6958920242 0.0110566598 31475.1155 131 -263.5121659176 0.187E-03 0.6957866419 0.0110570605 31596.7747 133 -263.5121532607 0.185E-03 0.6956296860 0.0110561960 31651.8176 134 -263.5121772553 0.185E-03 0.6958289487 0.0110591709 31746.5869 135 -263.5121704155 0.184E-03 0.6957882856 0.0110581519 31828.6999 136 -263.5121865031 0.183E-03 0.6959206537 0.0110601912 31979.4771 137 -263.5122070454 0.183E-03 0.6961163704 0.0110623830 32127.8468 138 -263.5122085179 0.182E-03 0.6960824100 0.0110630746 32244.1883 139 -263.5122074983 0.180E-03 0.6960671287 0.0110627096 32294.9989 141 -263.5122240937 0.181E-03 0.6961507811 0.0110653440 32404.7084 142 -263.5122496974 0.181E-03 0.6964451622 0.0110675119 32512.1425 143 -263.5122364326 0.181E-03 0.6962892471 0.0110664497 32697.1439 144 -263.5122148797 0.181E-03 0.6960754851 0.0110644735 32714.7312 145 -263.5122121884 0.179E-03 0.6960633611 0.0110640033 32736.1130 146 -263.5122112404 0.178E-03 0.6960264207 0.0110643258 32901.2831 147 -263.5122503053 0.176E-03 0.6963480703 0.0110696717 33022.2760 148 -263.5122588749 0.175E-03 0.6964339621 0.0110704656 33101.6886 149 -263.5122310560 0.176E-03 0.6961206098 0.0110681350 33255.2748 150 -263.5122212422 0.175E-03 0.6960449701 0.0110668526 33262.4396 151 -263.5122268378 0.174E-03 0.6960919899 0.0110676953 33340.2281 152 -263.5122465497 0.174E-03 0.6962947327 0.0110696174 33524.0444 153 -263.5122333997 0.173E-03 0.6961426118 0.0110686190 33689.1966 154 -263.5122410033 0.172E-03 0.6962153166 0.0110695565 33818.5893 155 -263.5122403980 0.171E-03 0.6961417277 0.0110702143 33932.6961 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 29.778461 GB ] [ VIRT MEM : 33.376640 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87641.508958 s ] [ CPU TIME: 5912816.405305 s ] <<<<< .. * Number of generators 41930021 .. >>>>> [ RES MEM : 29.778461 GB ] [ VIRT MEM : 33.376640 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87641.599034 s ] [ CPU TIME: 5912816.494245 s ] <<<<< .. * Number of selectors 41930021 * Number of comb teeth 100 * pt2_n_tasks_max 870 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8983346540387753 Summary at N_det = 41943017 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -263.42575016 # PT2 -0.08649023 0.00017121 # rPT2 -0.08554325 0.00016933 # # E+PT2 -263.51224040 0.00017121 # E+rPT2 -263.51129342 0.00016933 # ============ ============================= N_det = 41943017 N_states = 1 * State 1 < S^2 > = 7.023712380347076E-003 E = -263.425750163541 Variance = 0.696141727693514 PT norm = 0.105215085986048 PT2 = -8.649023444806711E-002 rPT2 = -8.554325231143087E-002 E+PT2 = -263.512240397989 +/- 1.712050363188408E-004 E+rPT2 = -263.511293415852 +/- 1.693305112683457E-004 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 29.733227 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< .. .. >>>>> [ WALL TIME: 87663.978851 s ] [ CPU TIME: 5914006.381515 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 = 208.270293020158 Ven = -1030.45593307345 Vee = 295.616318742811 Vecp = 0.000000000000000E+000 T = 263.143571146941 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 29.733616 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88124.101255 s ] [ CPU TIME: 5946985.167129 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 29.733620 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88124.165733 s ] [ CPU TIME: 5946989.726488 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 29.733631 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88124.198750 s ] [ CPU TIME: 5946992.058029 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 29.733643 GB ] [ VIRT MEM : 33.334961 GB ] <<<<< .. .. >>>>> [ WALL TIME: 88124.315787 s ] [ CPU TIME: 5947000.318303 s ] <<<<< .. * Number of unique beta determinants 5219502 * Number of unique alpha determinants 5246571 .. >>>>> [ RES MEM : 47.229588 GB ] [ VIRT MEM : 57.672985 GB ] <<<<< .. .. >>>>> [ WALL TIME: 162658.122241 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83885736 * Number of threads for diagonalization 72 * Memory(Gb) 126.7488534003496 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -263.4257500808 0.007024 0.111E-02 2 -263.4352476789 0.008765 0.178E-03 3 -263.4355982474 0.009106 0.268E-04 4 -263.4356525084 0.009248 0.160E-05 5 -263.4356602337 0.009271 0.264E-06 6 -263.4356617729 0.009272 0.713E-07 7 -263.4356621633 0.009274 0.171E-07 8 -263.4356622667 0.009274 0.438E-08 9 -263.4356622928 0.009274 0.109E-08 10 -263.4356622989 0.009274 0.250E-09