Date: 16/11/2020 06:28:39 =============== 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 : thiophene Task server running : tcp://172.28.1.51:41279 * mo_num 94 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001107 s ] [ CPU TIME: 0.150885 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.008673 s ] [ CPU TIME: 0.625826 s ] <<<<< .. * N_int 2 MO map initialized: 9970345 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.027722 s ] [ CPU TIME: 1.823926 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011105 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.029957 s ] [ CPU TIME: 1.965378 s ] <<<<< .. AO map initialized : 12253725 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.034835 s ] [ CPU TIME: 2.262056 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.011379 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.038165 s ] [ CPU TIME: 2.468689 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.011414 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.043801 s ] [ CPU TIME: 2.784490 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.011467 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.048594 s ] [ CPU TIME: 3.043905 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.011681 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.064097 s ] [ CPU TIME: 4.060487 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.011681 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.065298 s ] [ CPU TIME: 4.140165 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.013149 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.137944 s ] [ CPU TIME: 8.369059 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.013309 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.141786 s ] [ CPU TIME: 8.612243 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.013336 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.145354 s ] [ CPU TIME: 8.837131 s ] <<<<< .. .. >>>>> [ RES MEM : 0.013348 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.148496 s ] [ CPU TIME: 9.039091 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.234796 -0.052169 C 6.000000 0.000000 -1.234796 -0.052169 C 6.000000 0.000000 0.711065 -1.313935 C 6.000000 0.000000 -0.711065 -1.313935 S 16.000000 0.000000 0.000000 1.149641 H 1.000000 0.000000 2.270319 0.235893 H 1.000000 0.000000 -2.270319 0.235893 H 1.000000 0.000000 1.316382 -2.205444 H 1.000000 0.000000 -1.316382 -2.205444 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 75.5437183380127 MB Number of AO integrals : 6433296 cpu time : 420.173278000000 s wall time : 6.52407884597778 s ( x 64.4034641394692 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.097908 GB ] [ VIRT MEM : 5.155170 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7.650431 s ] [ CPU TIME: 424.860656 s ] <<<<< .. Buffers : 28.68890 MB / core 17.17172 % in 3.77883005142212 s 107.784572601318 MB Molecular integrals provided: Size of MO map 107.628494262695 MB Number of MO integrals: 5546972 cpu time : 301.380500000000 s wall time : 5.72310400009155 s ( x 52.6603220901068 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.712376 GB ] [ VIRT MEM : 5.833267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.318198 s ] [ CPU TIME: 726.082034 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.712376 GB ] [ VIRT MEM : 5.833267 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.320383 s ] [ CPU TIME: 726.237259 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.713295 GB ] [ VIRT MEM : 5.837177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.348297 s ] [ CPU TIME: 728.216655 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.713295 GB ] [ VIRT MEM : 5.837177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.349107 s ] [ CPU TIME: 728.274510 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.716312 GB ] [ VIRT MEM : 5.837177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.382133 s ] [ CPU TIME: 730.618586 s ] <<<<< .. .. >>>>> [ RES MEM : 0.716385 GB ] [ VIRT MEM : 5.837177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.470330 s ] [ CPU TIME: 736.843770 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 0.716385 GB ] [ VIRT MEM : 5.837177 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.471130 s ] [ CPU TIME: 736.901182 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 0.716877 GB ] [ VIRT MEM : 5.840164 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.472267 s ] [ CPU TIME: 736.975218 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 0.727783 GB ] [ VIRT MEM : 5.859715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.474579 s ] [ CPU TIME: 737.136606 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 0.727783 GB ] [ VIRT MEM : 5.859715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.475341 s ] [ CPU TIME: 737.190783 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.727783 GB ] [ VIRT MEM : 5.859715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.506851 s ] [ CPU TIME: 739.422629 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.727783 GB ] [ VIRT MEM : 5.859715 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.507667 s ] [ CPU TIME: 739.480609 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.453678 GB ] [ VIRT MEM : 7.747112 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.908053 s ] [ CPU TIME: 765.807648 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 1.453678 GB ] [ VIRT MEM : 7.747112 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.948092 s ] [ CPU TIME: 766.647434 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.457222 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.968387 s ] [ CPU TIME: 767.910679 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.457222 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.969237 s ] [ CPU TIME: 767.969061 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.457909 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.978553 s ] [ CPU TIME: 768.395523 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.457909 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.986727 s ] [ CPU TIME: 768.958920 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.458084 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.992154 s ] [ CPU TIME: 769.336845 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.458084 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.992968 s ] [ CPU TIME: 769.393568 s ] <<<<< .. .. >>>>> [ RES MEM : 1.458084 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.000477 s ] [ CPU TIME: 769.910578 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.458084 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.001289 s ] [ CPU TIME: 769.967325 s ] <<<<< .. .. >>>>> [ RES MEM : 1.458084 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.001654 s ] [ CPU TIME: 769.992439 s ] <<<<< .. * Nuclear repulsion energy 202.7006509431250 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.458084 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.002525 s ] [ CPU TIME: 770.052924 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.463184 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.011134 s ] [ CPU TIME: 770.651626 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.463184 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.011945 s ] [ CPU TIME: 770.708054 s ] <<<<< .. * Target maximum memory (GB) 2000 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.463184 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.012940 s ] [ CPU TIME: 770.777010 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.464539 GB ] [ VIRT MEM : 7.813332 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.038298 s ] [ CPU TIME: 772.523550 s ] <<<<< .. * Energy of state 1 -551.3194916497844 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.464642 GB ] [ VIRT MEM : 7.819584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.385948 s ] [ CPU TIME: 796.305660 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.464642 GB ] [ VIRT MEM : 7.819584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.386865 s ] [ CPU TIME: 796.371306 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.464642 GB ] [ VIRT MEM : 7.822571 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.387907 s ] [ CPU TIME: 796.445414 s ] <<<<< .. .. >>>>> [ RES MEM : 1.464642 GB ] [ VIRT MEM : 7.822571 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.388278 s ] [ CPU TIME: 796.472367 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 1.464642 GB ] [ VIRT MEM : 7.822571 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.388667 s ] [ CPU TIME: 796.499947 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 9 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3194916497844 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of virtual MOs 0 * Number of active MOs 85 Active MOs: 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 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.467236 GB ] [ VIRT MEM : 7.833294 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.429029 s ] [ CPU TIME: 798.639685 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.467472 GB ] [ VIRT MEM : 7.833298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.881650 s ] [ CPU TIME: 810.810513 s ] <<<<< .. .. >>>>> [ RES MEM : 1.467659 GB ] [ VIRT MEM : 7.833298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.888613 s ] [ CPU TIME: 811.278161 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.467705 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.973610 s ] [ CPU TIME: 817.182770 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.2553472972684164E-02 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.31949165 # PT2 -0.90157059 0.00000000 # rPT2 -0.59317401 0.00000000 # # E+PT2 -552.22106224 0.00000000 # E+rPT2 -551.91266566 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -551.319491649784 Variance = 1.94063630777279 PT norm = 0.721047246983532 PT2 = -0.901570591183574 rPT2 = -0.593174007560780 E+PT2 = -552.221062240968 +/- 0.000000000000000E+000 E+rPT2 = -551.912665657345 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.467705 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13.975796 s ] [ CPU TIME: 817.337386 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 = 202.700650943125 Ven = -1710.41172571303 Vee = 404.973042385983 Vecp = 0.000000000000000E+000 T = 551.418540734138 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.467739 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.015490 s ] [ CPU TIME: 820.108246 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.467739 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.045366 s ] [ CPU TIME: 822.187279 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.467739 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.060853 s ] [ CPU TIME: 823.262408 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.467976 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.094681 s ] [ CPU TIME: 825.611919 s ] <<<<< .. * Energy of state 1 -551.3431960349868 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.468147 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.180887 s ] [ CPU TIME: 831.638705 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 1.468147 GB ] [ VIRT MEM : 7.833302 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.181280 s ] [ CPU TIME: 831.667067 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3431960349868 .. >>>>> [ RES MEM : 1.471668 GB ] [ VIRT MEM : 7.836288 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.188253 s ] [ CPU TIME: 832.160275 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 1.471668 GB ] [ VIRT MEM : 7.836288 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.188674 s ] [ CPU TIME: 832.189924 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 5 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4830987565219403E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 4 -552.1876486820 0.00 1.9019103867 0.4473898832 0.2847 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.474869 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.491111 s ] [ CPU TIME: 846.774101 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 1.474869 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.491506 s ] [ CPU TIME: 846.801851 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3664576440758343E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.34319603 # PT2 -0.84445265 0.00000000 # rPT2 -0.58343136 0.00000000 # # E+PT2 -552.18764868 0.00000000 # E+rPT2 -551.92662739 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -551.343196034987 Variance = 1.90191038668636 PT norm = 0.668872097759156 PT2 = -0.844452647024463 rPT2 = -0.583431359337949 E+PT2 = -552.187648682011 +/- 0.000000000000000E+000 E+rPT2 = -551.926627394325 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.47621250949 Vee = 404.969675335973 Vecp = 0.000000000000000E+000 T = 551.462690195401 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5932 -552.76271580 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.474892 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.569630 s ] [ CPU TIME: 852.228879 s ] <<<<< .. * Energy of state 1 -551.3634429387139 * S^2 of state 1 0.3553370946284419E-01 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 8 * Number of unique alpha determinants 8 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.475060 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.720405 s ] [ CPU TIME: 862.866083 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.475060 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.720802 s ] [ CPU TIME: 862.894933 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3634429387139 .. >>>>> [ RES MEM : 1.475060 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.725385 s ] [ CPU TIME: 863.218170 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.475060 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 14.725781 s ] [ CPU TIME: 863.246871 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 10 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4885139688849449E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 9 -552.1562006050 0.00 1.8592471039 0.3908457791 0.2863 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.475079 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.028396 s ] [ CPU TIME: 878.445156 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 1.475079 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.028739 s ] [ CPU TIME: 878.469443 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6929932054074565E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.36344294 # PT2 -0.79275767 0.00000000 # rPT2 -0.56998244 0.00000000 # # E+PT2 -552.15620061 0.00000000 # E+rPT2 -551.93342538 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 3.553370946284419E-002 E = -551.363442938714 Variance = 1.85924710390089 PT norm = 0.625176598304866 PT2 = -0.792757666314980 rPT2 = -0.569982436763175 E+PT2 = -552.156200605029 +/- 0.000000000000000E+000 E+rPT2 = -551.933425375477 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.52866268776 Vee = 404.958614097673 Vecp = 0.000000000000000E+000 T = 551.505954708250 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5834 -552.22153246 -0.5932 -552.43148840 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.475121 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.081357 s ] [ CPU TIME: 882.050640 s ] <<<<< .. * Energy of state 1 -551.3784932637004 * S^2 of state 1 0.4347774643402923E-01 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 12 * Number of unique alpha determinants 12 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.475216 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.163043 s ] [ CPU TIME: 887.722844 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 1.475216 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.163451 s ] [ CPU TIME: 887.751800 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3784932637004 .. >>>>> [ RES MEM : 1.475216 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.167839 s ] [ CPU TIME: 888.062106 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 1.475216 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.168229 s ] [ CPU TIME: 888.090162 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 20 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4993443936109542E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 19 -552.1366835394 0.00 1.8269553445 0.3585760074 0.3290 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.475269 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.513436 s ] [ CPU TIME: 905.603956 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 1.475269 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.513820 s ] [ CPU TIME: 905.630935 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.9339474679577559E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.37849326 # PT2 -0.75819028 0.00000000 # rPT2 -0.55807719 0.00000000 # # E+PT2 -552.13668354 0.00000000 # E+rPT2 -551.93657045 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 4.347774643402923E-002 E = -551.378493263700 Variance = 1.82695534445046 PT norm = 0.598812163696254 PT2 = -0.758190275709307 rPT2 = -0.558077186395746 E+PT2 = -552.136683539410 +/- 0.000000000000000E+000 E+rPT2 = -551.936570450096 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.56901851789 Vee = 404.955314212912 Vecp = 0.000000000000000E+000 T = 551.534560098154 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5700 -552.08400073 -0.5834 -552.15732747 -0.5932 -552.30140781 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.476368 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.580557 s ] [ CPU TIME: 910.207470 s ] <<<<< .. * Energy of state 1 -551.3980085985066 * S^2 of state 1 0.2266294675069595E-01 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 19 * Number of unique alpha determinants 19 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.476418 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.661973 s ] [ CPU TIME: 915.871031 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 1.476418 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.662356 s ] [ CPU TIME: 915.898022 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.3980085985066 .. >>>>> [ RES MEM : 1.476418 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.667007 s ] [ CPU TIME: 916.227237 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 1.476418 GB ] [ VIRT MEM : 7.838558 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.667388 s ] [ CPU TIME: 916.253954 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 40 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5210052430629730E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 37 -552.1187697241 0.00 1.7893201718 0.3256693404 0.3565 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.476616 GB ] [ VIRT MEM : 7.838699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.041855 s ] [ CPU TIME: 937.174201 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 1.476616 GB ] [ VIRT MEM : 7.838699 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.042233 s ] [ CPU TIME: 937.198796 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1240629690589570 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.39800860 # PT2 -0.72076113 0.00000000 # rPT2 -0.54369601 0.00000000 # # E+PT2 -552.11876972 0.00000000 # E+rPT2 -551.94170460 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 2.266294675069595E-002 E = -551.398008598507 Variance = 1.78932017177021 PT norm = 0.570674460957050 PT2 = -0.720761125568038 rPT2 = -0.543696005941231 E+PT2 = -552.118769724075 +/- 0.000000000000000E+000 E+rPT2 = -551.941704604448 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.57452941686 Vee = 404.927300210001 Vecp = 0.000000000000000E+000 T = 551.548569665226 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5581 -552.13580684 -0.5700 -552.11354918 -0.5834 -552.14284951 -0.5932 -552.23614715 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.477795 GB ] [ VIRT MEM : 7.850582 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.121170 s ] [ CPU TIME: 942.565185 s ] <<<<< .. * Energy of state 1 -551.4180432648988 * S^2 of state 1 0.2305936882575807E-01 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 39 * Number of unique alpha determinants 39 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.477955 GB ] [ VIRT MEM : 7.850582 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.185693 s ] [ CPU TIME: 947.080351 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 1.477955 GB ] [ VIRT MEM : 7.850582 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.186069 s ] [ CPU TIME: 947.107672 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.4180432648988 .. >>>>> [ RES MEM : 1.477955 GB ] [ VIRT MEM : 7.850582 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.190598 s ] [ CPU TIME: 947.432372 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 1.477955 GB ] [ VIRT MEM : 7.850582 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.190976 s ] [ CPU TIME: 947.459753 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 80 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5643269419670105E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 76 -552.1042668452 0.00 1.7457707178 0.3007659679 0.6728 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.479141 GB ] [ VIRT MEM : 7.850582 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.883246 s ] [ CPU TIME: 992.022491 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 1.479141 GB ] [ VIRT MEM : 7.850582 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.883637 s ] [ CPU TIME: 992.048943 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1553661683104918 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.41804326 # PT2 -0.68622358 0.00000000 # rPT2 -0.52755345 0.00000000 # # E+PT2 -552.10426685 0.00000000 # E+rPT2 -551.94559672 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 2.305936882575807E-002 E = -551.418043264899 Variance = 1.74577071779981 PT norm = 0.548421341587501 PT2 = -0.686223580349228 rPT2 = -0.527553454871313 E+PT2 = -552.104266845248 +/- 0.000000000000000E+000 E+rPT2 = -551.945596719770 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.57198003077 Vee = 404.893361255003 Vecp = 0.000000000000000E+000 T = 551.559924567745 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5437 -552.07279464 -0.5581 -552.10129237 -0.5700 -552.10073554 -0.5834 -552.12233594 -0.5932 -552.18785975 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.479301 GB ] [ VIRT MEM : 7.850651 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.955503 s ] [ CPU TIME: 996.871723 s ] <<<<< .. * Energy of state 1 -551.4437282658141 * S^2 of state 1 0.2602221379258587E-01 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 71 * Number of unique alpha determinants 71 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.479366 GB ] [ VIRT MEM : 7.850651 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.044505 s ] [ CPU TIME: 1003.054487 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 1.479366 GB ] [ VIRT MEM : 7.850651 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.044888 s ] [ CPU TIME: 1003.082361 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.4437282658141 .. >>>>> [ RES MEM : 1.479366 GB ] [ VIRT MEM : 7.850651 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.049238 s ] [ CPU TIME: 1003.394196 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 1.479366 GB ] [ VIRT MEM : 7.850651 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.049629 s ] [ CPU TIME: 1003.422144 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 160 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6509703397750854E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 144 -552.0803456515 0.399E-02 1.6727505370 0.2680669958 1.0024 154 -552.0867176733 0.00 1.6893769755 0.2704347073 1.0474 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.479946 GB ] [ VIRT MEM : 7.850651 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.113829 s ] [ CPU TIME: 1073.621853 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 1.479946 GB ] [ VIRT MEM : 7.850651 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.114215 s ] [ CPU TIME: 1073.648930 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1951611634639338 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.44372827 # PT2 -0.64298941 0.00000000 # rPT2 -0.50611763 0.00000000 # # E+PT2 -552.08671767 0.00000000 # E+rPT2 -551.94984590 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 2.602221379258587E-002 E = -551.443728265814 Variance = 1.68937697553756 PT norm = 0.520033371293021 PT2 = -0.642989407465528 rPT2 = -0.506117633430456 E+PT2 = -552.086717673280 +/- 0.000000000000000E+000 E+rPT2 = -551.949845899245 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.56940920079 Vee = 404.851368877502 Vecp = 0.000000000000000E+000 T = 551.573661114346 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5276 -552.05017257 -0.5437 -552.05911170 -0.5581 -552.07746305 -0.5700 -552.08304131 -0.5834 -552.10026582 -0.5932 -552.14680483 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.487537 GB ] [ VIRT MEM : 7.854721 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.279103 s ] [ CPU TIME: 1085.088428 s ] <<<<< .. * Energy of state 1 -551.4756968721637 * S^2 of state 1 0.2926615157962980E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 124 * Number of unique alpha determinants 124 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.487659 GB ] [ VIRT MEM : 7.854721 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.366722 s ] [ CPU TIME: 1090.965837 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 1.487659 GB ] [ VIRT MEM : 7.854721 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.367103 s ] [ CPU TIME: 1090.992768 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.4756968721637 .. >>>>> [ RES MEM : 1.487659 GB ] [ VIRT MEM : 7.854721 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.372074 s ] [ CPU TIME: 1091.339685 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 1.487659 GB ] [ VIRT MEM : 7.854721 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.372461 s ] [ CPU TIME: 1091.366846 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 320 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.8242571353912353E-02 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 139 -552.0612519170 0.491E-02 1.5964117502 0.2368968100 1.0348 313 -552.0708615597 0.00 1.6204910873 0.2404302637 1.7605 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.487766 GB ] [ VIRT MEM : 7.854721 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.150584 s ] [ CPU TIME: 1214.540177 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 1.487766 GB ] [ VIRT MEM : 7.854721 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.150999 s ] [ CPU TIME: 1214.570178 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2438054490010229 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.47569687 # PT2 -0.59516469 0.00000000 # rPT2 -0.47980504 0.00000000 # # E+PT2 -552.07086156 0.00000000 # E+rPT2 -551.95550191 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.926615157962980E-002 E = -551.475696872164 Variance = 1.62049108734874 PT norm = 0.490336887972512 PT2 = -0.595164687578366 rPT2 = -0.479805036197631 E+PT2 = -552.070861559742 +/- 0.000000000000000E+000 E+rPT2 = -551.955501908361 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.56355488830 Vee = 404.800835397883 Vecp = 0.000000000000000E+000 T = 551.586371675128 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5061 -552.05863812 -0.5276 -552.05511103 -0.5437 -552.05806630 -0.5581 -552.06831068 -0.5700 -552.07331180 -0.5834 -552.08574234 -0.5932 -552.11823009 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.496857 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.508550 s ] [ CPU TIME: 1239.839802 s ] <<<<< .. * Energy of state 1 -551.5160834923416 * S^2 of state 1 0.3152988909947600E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 191 * Number of unique alpha determinants 191 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.496857 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.597285 s ] [ CPU TIME: 1245.680976 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 1.496857 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.597672 s ] [ CPU TIME: 1245.708552 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.5160834923416 .. >>>>> [ RES MEM : 1.496857 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.602934 s ] [ CPU TIME: 1246.080751 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 1.496857 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.603306 s ] [ CPU TIME: 1246.107433 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 640 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1170830726623535E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -551.9594407755 0.907E-01 1.4655298815 0.1558825246 1.0417 400 -552.0543053530 0.473E-02 1.5438488237 0.2058285131 2.0625 624 -552.0546249935 0.00 1.5344784707 0.2068222048 2.8273 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.498524 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.447296 s ] [ CPU TIME: 1444.665506 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 1.498524 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.447690 s ] [ CPU TIME: 1444.693403 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3041826533937680 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.51608349 # PT2 -0.53854150 0.00000000 # rPT2 -0.44624759 0.00000000 # # E+PT2 -552.05462499 0.00000000 # E+rPT2 -551.96233108 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 3.152988909947600E-002 E = -551.516083492342 Variance = 1.53447847073190 PT norm = 0.454777093529340 PT2 = -0.538541501157158 rPT2 = -0.446247590585936 E+PT2 = -552.054624993499 +/- 0.000000000000000E+000 E+rPT2 = -551.962331082928 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.54823168470 Vee = 404.730269744578 Vecp = 0.000000000000000E+000 T = 551.601227504654 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4798 -552.05314558 -0.5061 -552.05533890 -0.5276 -552.05461074 -0.5437 -552.05630012 -0.5581 -552.06247798 -0.5700 -552.06634322 -0.5834 -552.07509332 =========== =================== * Number of unique alpha determinants 326 * Number of unique beta determinants 327 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.498772 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.518142 s ] [ CPU TIME: 1449.603769 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.498772 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.519059 s ] [ CPU TIME: 1449.669589 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.498772 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.520299 s ] [ CPU TIME: 1449.757991 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.498772 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.521082 s ] [ CPU TIME: 1449.813948 s ] <<<<< .. .. >>>>> [ RES MEM : 1.498772 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.521449 s ] [ CPU TIME: 1449.840293 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 72 * Memory(Gb) 0.2788126468658447E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.5163005342 0.031586 0.244E-01 2 -551.5638423761 0.039198 0.189E-02 3 -551.5644868973 0.038027 0.679E-04 4 -551.5645553632 0.038308 0.809E-06 5 -551.5645565918 0.038276 0.132E-07 6 -551.5645566122 0.038270 0.231E-09 7 -551.5645566126 0.038271 0.311E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.500122 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.549184 s ] [ CPU TIME: 1451.827206 s ] <<<<< .. .. >>>>> [ RES MEM : 1.500122 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.549594 s ] [ CPU TIME: 1451.856841 s ] <<<<< .. * Energy of state 1 -551.5645566126260 * S^2 of state 1 0.3827091235094234E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.500332 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.682453 s ] [ CPU TIME: 1460.441448 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 1.500332 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.682838 s ] [ CPU TIME: 1460.469620 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 68 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.5645566126260 .. >>>>> [ RES MEM : 1.500332 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.691887 s ] [ CPU TIME: 1461.116733 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 1.500332 GB ] [ VIRT MEM : 7.988544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 23.692264 s ] [ CPU TIME: 1461.144244 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 68 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1864177584648132E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0380604880 0.361E-03 1.4260064166 0.1711755071 1.6998 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.497932 GB ] [ VIRT MEM : 7.985542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.778981 s ] [ CPU TIME: 1604.081634 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 1.497932 GB ] [ VIRT MEM : 7.985542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.779371 s ] [ CPU TIME: 1604.106879 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 68 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3759898666385825 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.56455661 # PT2 -0.47341006 0.00024983 # rPT2 -0.40421373 0.00021331 # # E+PT2 -552.03796668 0.00024983 # E+rPT2 -551.96877035 0.00021331 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 3.827091235094234E-002 E = -551.564556612626 Variance = 1.42495498331134 PT norm = 0.413748083642125 PT2 = -0.473410063736244 rPT2 = -0.404213734476621 E+PT2 = -552.037966676362 +/- 2.498287104907646E-004 E+rPT2 = -551.968770347103 +/- 2.133123137475443E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.53711342645 Vee = 404.650632602669 Vecp = 0.000000000000000E+000 T = 551.621273268032 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4462 -552.03069279 -0.4798 -552.03962439 -0.5061 -552.04449870 -0.5276 -552.04646224 -0.5437 -552.04875726 -0.5581 -552.05344089 -0.5700 -552.05684118 =========== =================== * Number of unique alpha determinants 549 * Number of unique beta determinants 548 .. >>>>> [ RES MEM : 1.497974 GB ] [ VIRT MEM : 7.985542 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.845424 s ] [ CPU TIME: 1608.583160 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 72 * Memory(Gb) 0.5141489207744598E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.5645960657 0.038245 0.247E-01 2 -551.6179482046 0.044335 0.170E-02 3 -551.6186658418 0.042828 0.784E-04 4 -551.6187454176 0.043251 0.133E-05 5 -551.6187474594 0.043246 0.377E-07 6 -551.6187475113 0.043239 0.643E-09 7 -551.6187475123 0.043240 0.113E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.500889 GB ] [ VIRT MEM : 7.987854 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.882608 s ] [ CPU TIME: 1611.229753 s ] <<<<< .. .. >>>>> [ RES MEM : 1.500889 GB ] [ VIRT MEM : 7.987854 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25.882994 s ] [ CPU TIME: 1611.257967 s ] <<<<< .. * Energy of state 1 -551.6187475123303 * S^2 of state 1 0.4323968121459122E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.500294 GB ] [ VIRT MEM : 7.986698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.162257 s ] [ CPU TIME: 1629.183113 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 1.500294 GB ] [ VIRT MEM : 7.986698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.162654 s ] [ CPU TIME: 1629.211386 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 85 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.6187475123303 .. >>>>> [ RES MEM : 1.500294 GB ] [ VIRT MEM : 7.986698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.170286 s ] [ CPU TIME: 1629.755394 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 1.500294 GB ] [ VIRT MEM : 7.986698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26.170680 s ] [ CPU TIME: 1629.783799 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 85 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3250522613525390E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0253345164 0.572E-03 1.3016402029 0.1377694474 3.0100 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.500759 GB ] [ VIRT MEM : 7.985561 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.534325 s ] [ CPU TIME: 1864.155026 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 1.500759 GB ] [ VIRT MEM : 7.985561 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.534730 s ] [ CPU TIME: 1864.183567 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 85 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4545345874677628 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.61874751 # PT2 -0.40651547 0.00038214 # rPT2 -0.35730974 0.00033589 # # E+PT2 -552.02526298 0.00038214 # E+rPT2 -551.97605725 0.00033589 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 4.323968121459122E-002 E = -551.618747512330 Variance = 1.30214806494703 PT norm = 0.371095262835715 PT2 = -0.406515470297095 rPT2 = -0.357309740600840 E+PT2 = -552.025262982627 +/- 3.821411669081651E-004 E+rPT2 = -551.976057252931 +/- 3.358857686795264E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.54280687269 Vee = 404.573155508039 Vecp = 0.000000000000000E+000 T = 551.650252909194 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4042 -552.03156814 -0.4462 -552.03119436 -0.4798 -552.03551758 -0.5061 -552.03907113 -0.5276 -552.04111681 -0.5437 -552.04319719 -0.5581 -552.04671773 =========== =================== * Number of unique alpha determinants 965 * Number of unique beta determinants 964 .. >>>>> [ RES MEM : 1.501041 GB ] [ VIRT MEM : 7.985561 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.622853 s ] [ CPU TIME: 1870.348350 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 72 * Memory(Gb) 0.9765498340129852E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.6188088223 0.043276 0.249E-01 2 -551.6758881992 0.040305 0.170E-02 3 -551.6766753101 0.038588 0.715E-04 4 -551.6767625652 0.038781 0.122E-05 5 -551.6767646934 0.038758 0.459E-07 6 -551.6767647633 0.038750 0.120E-08 7 -551.6767647654 0.038751 0.269E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.506584 GB ] [ VIRT MEM : 7.991318 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.681979 s ] [ CPU TIME: 1874.590772 s ] <<<<< .. .. >>>>> [ RES MEM : 1.505383 GB ] [ VIRT MEM : 7.989017 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.682589 s ] [ CPU TIME: 1874.634887 s ] <<<<< .. * Energy of state 1 -551.6767647654234 * S^2 of state 1 0.3875101845517976E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.504765 GB ] [ VIRT MEM : 7.987862 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.878480 s ] [ CPU TIME: 1884.757629 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 1.504765 GB ] [ VIRT MEM : 7.987862 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.878876 s ] [ CPU TIME: 1884.786519 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 * pt2_n_tasks_max 1 * PT2 Energy denominator -551.6767647654234 .. >>>>> [ RES MEM : 1.504055 GB ] [ VIRT MEM : 7.987480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.885513 s ] [ CPU TIME: 1885.262421 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 1.504055 GB ] [ VIRT MEM : 7.987480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29.885922 s ] [ CPU TIME: 1885.292076 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.6023156046867371E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0177333090 0.109E-02 1.1716242506 0.1071260235 5.6837 16 -552.0181457419 0.143E-03 1.1728481479 0.1072473425 6.7943 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.548656 GB ] [ VIRT MEM : 8.026722 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.325412 s ] [ CPU TIME: 2406.006191 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 1.548656 GB ] [ VIRT MEM : 8.026722 GB ] <<<<< .. .. >>>>> [ WALL TIME: 37.325814 s ] [ CPU TIME: 2406.034977 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 100 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5357401030801414 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.67676477 # PT2 -0.34135419 0.00012669 # rPT2 -0.30829534 0.00011442 # # E+PT2 -552.01811896 0.00012669 # E+rPT2 -551.98506011 0.00011442 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 3.875101845517976E-002 E = -551.676764765423 Variance = 1.17288653040383 PT norm = 0.327461604357980 PT2 = -0.341354190398810 rPT2 = -0.308295341126963 E+PT2 = -552.018118955822 +/- 1.266865169449725E-004 E+rPT2 = -551.985060106550 +/- 1.144174117567041E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.56526839562 Vee = 404.502497024177 Vecp = 0.000000000000000E+000 T = 551.685355662897 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3573 -552.04168709 -0.4042 -552.03722846 -0.4462 -552.03522063 -0.4798 -552.03676952 -0.5061 -552.03870575 -0.5276 -552.04003988 -0.5437 -552.04149675 =========== =================== * Number of unique alpha determinants 1706 * Number of unique beta determinants 1706 .. >>>>> [ RES MEM : 1.547428 GB ] [ VIRT MEM : 8.024803 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.444601 s ] [ CPU TIME: 2427.784323 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 72 * Memory(Gb) 0.1874468848109245E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.6767796225 0.038762 0.233E-01 2 -551.7362064912 0.032884 0.148E-02 3 -551.7370130608 0.031551 0.734E-04 4 -551.7371080471 0.031663 0.160E-05 5 -551.7371106655 0.031647 0.745E-07 6 -551.7371107816 0.031641 0.201E-08 7 -551.7371107852 0.031642 0.578E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.557297 GB ] [ VIRT MEM : 8.036282 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.573646 s ] [ CPU TIME: 2437.012339 s ] <<<<< .. .. >>>>> [ RES MEM : 1.553757 GB ] [ VIRT MEM : 8.029392 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.574599 s ] [ CPU TIME: 2437.081106 s ] <<<<< .. * Energy of state 1 -551.7371107852284 * S^2 of state 1 0.3164161553826666E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.552391 GB ] [ VIRT MEM : 8.028713 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.998891 s ] [ CPU TIME: 2459.776631 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 1.552391 GB ] [ VIRT MEM : 8.028713 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.999300 s ] [ CPU TIME: 2459.806503 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -551.7371107852284 .. >>>>> [ RES MEM : 1.550068 GB ] [ VIRT MEM : 8.028713 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.008823 s ] [ CPU TIME: 2460.489652 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 1.550068 GB ] [ VIRT MEM : 8.028713 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.009224 s ] [ CPU TIME: 2460.518899 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 10604 * Number of fragmented tasks 364 * Number of threads for PT2 72 * Memory (Gb) 0.1157201111316681 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0149153012 0.562E-03 1.0301974212 0.0804584480 5.6282 10 -552.0154982866 0.256E-03 1.0330056509 0.0805992032 6.7494 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.683918 GB ] [ VIRT MEM : 8.158005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.757673 s ] [ CPU TIME: 3007.996336 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 1.683918 GB ] [ VIRT MEM : 8.158005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.758097 s ] [ CPU TIME: 3008.026884 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6177660448843986 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.73711079 # PT2 -0.27819362 0.00025286 # rPT2 -0.25746112 0.00023401 # # E+PT2 -552.01530440 0.00025286 # E+rPT2 -551.99457190 0.00023401 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 3.164161553826666E-002 E = -551.737110785228 Variance = 1.03253874464706 PT norm = 0.283772302161710 PT2 = -0.278193616798644 rPT2 = -0.257461117605707 E+PT2 = -552.015304402027 +/- 2.528552897690627E-004 E+rPT2 = -551.994571902834 +/- 2.340111403187843E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.56412704131 Vee = 404.412769861598 Vecp = 0.000000000000000E+000 T = 551.713595451360 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3083 -552.04274649 -0.3573 -552.04228682 -0.4042 -552.03975784 -0.4462 -552.03796405 -0.4798 -552.03841488 -0.5061 -552.03943045 -0.5276 -552.04023302 =========== =================== * Number of unique alpha determinants 2998 * Number of unique beta determinants 2998 .. >>>>> [ RES MEM : 1.686134 GB ] [ VIRT MEM : 8.154099 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46.872635 s ] [ CPU TIME: 3016.091196 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 72 * Memory(Gb) 0.3614177927374840E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.7371191097 0.031648 0.203E-01 2 -551.7938325189 0.024371 0.101E-02 3 -551.7945628953 0.023397 0.863E-04 4 -551.7946615149 0.023445 0.223E-05 5 -551.7946650068 0.023443 0.109E-06 6 -551.7946651850 0.023438 0.342E-08 7 -551.7946651916 0.023438 0.103E-09 8 -551.7946651918 0.023438 0.299E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.706089 GB ] [ VIRT MEM : 8.177891 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.256254 s ] [ CPU TIME: 3043.643735 s ] <<<<< .. .. >>>>> [ RES MEM : 1.697979 GB ] [ VIRT MEM : 8.164021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.257812 s ] [ CPU TIME: 3043.756009 s ] <<<<< .. * Energy of state 1 -551.7946651917746 * S^2 of state 1 0.2343787094617051E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.700844 GB ] [ VIRT MEM : 8.164021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.898625 s ] [ CPU TIME: 3077.449539 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 1.700844 GB ] [ VIRT MEM : 8.164021 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.899064 s ] [ CPU TIME: 3077.481105 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -551.7946651917746 .. >>>>> [ RES MEM : 1.692001 GB ] [ VIRT MEM : 8.152065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.912491 s ] [ CPU TIME: 3078.431336 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 1.692001 GB ] [ VIRT MEM : 8.152065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.912917 s ] [ CPU TIME: 3078.461810 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21394 * Number of fragmented tasks 457 * Number of threads for PT2 72 * Memory (Gb) 0.2266604363918304 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0152276997 0.174E-02 0.8839061185 0.0587344394 7.3312 8 -552.0151198828 0.659E-03 0.8862205421 0.0585948221 8.3410 11 -552.0148550769 0.510E-03 0.8857183986 0.0585065142 9.4944 12 -552.0151262950 0.525E-03 0.8870703880 0.0585612866 10.9900 15 -552.0153607519 0.461E-03 0.8880802232 0.0586217991 12.0786 19 -552.0153592762 0.365E-03 0.8882078396 0.0586174256 13.8207 22 -552.0154080687 0.309E-03 0.8885796633 0.0586219067 15.0891 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.891102 GB ] [ VIRT MEM : 8.323860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.043603 s ] [ CPU TIME: 4224.080165 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 1.891102 GB ] [ VIRT MEM : 8.323860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.044034 s ] [ CPU TIME: 4224.111524 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6944027707957419 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.79466519 # PT2 -0.22066750 0.00025976 # rPT2 -0.20845254 0.00024538 # # E+PT2 -552.01533269 0.00025976 # E+rPT2 -552.00311773 0.00024538 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 2.343787094617051E-002 E = -551.794665191775 Variance = 0.888339430602253 PT norm = 0.242070810495578 PT2 = -0.220667501861320 rPT2 = -0.208452542002426 E+PT2 = -552.015332693636 +/- 2.597580555590024E-004 E+rPT2 = -552.003117733777 +/- 2.453792539914216E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.62859923389 Vee = 404.379343457508 Vecp = 0.000000000000000E+000 T = 551.753939641484 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2575 -552.03946648 -0.3083 -552.04093456 -0.3573 -552.04128330 -0.4042 -552.04004884 -0.4462 -552.03886263 -0.4798 -552.03902343 -0.5061 -552.03964053 =========== =================== * Number of unique alpha determinants 5509 * Number of unique beta determinants 5509 .. >>>>> [ RES MEM : 1.893219 GB ] [ VIRT MEM : 8.323860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.284358 s ] [ CPU TIME: 4241.128814 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 72 * Memory(Gb) 0.7072030752897263E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.7946708503 0.023437 0.156E-01 2 -551.8431316370 0.014698 0.651E-03 3 -551.8437843799 0.014130 0.930E-04 4 -551.8438775709 0.014162 0.242E-05 5 -551.8438818581 0.014156 0.158E-06 6 -551.8438821245 0.014152 0.733E-08 7 -551.8438821384 0.014151 0.372E-09 8 -551.8438821391 0.014152 0.211E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.929054 GB ] [ VIRT MEM : 8.375141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.418863 s ] [ CPU TIME: 4322.609260 s ] <<<<< .. .. >>>>> [ RES MEM : 1.912769 GB ] [ VIRT MEM : 8.347301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 65.421465 s ] [ CPU TIME: 4322.796245 s ] <<<<< .. * Energy of state 1 -551.8438821390533 * S^2 of state 1 0.1415154201193494E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 1.897297 GB ] [ VIRT MEM : 8.329552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.149635 s ] [ CPU TIME: 4366.092484 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 1.897297 GB ] [ VIRT MEM : 8.329552 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.150128 s ] [ CPU TIME: 4366.128474 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -551.8438821390533 .. >>>>> [ RES MEM : 1.902771 GB ] [ VIRT MEM : 8.334457 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.167289 s ] [ CPU TIME: 4367.360201 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 1.902771 GB ] [ VIRT MEM : 8.334457 GB ] <<<<< .. .. >>>>> [ WALL TIME: 67.167802 s ] [ CPU TIME: 4367.397152 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 51456 * Number of fragmented tasks 8858 * Number of threads for PT2 72 * Memory (Gb) 0.4485410869121552 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0193472579 0.123E-02 0.7658791940 0.0428136815 9.1446 6 -552.0199161476 0.751E-03 0.7677777428 0.0429620835 10.2891 8 -552.0200839120 0.500E-03 0.7690683807 0.0430036383 12.0359 9 -552.0199834508 0.440E-03 0.7687093673 0.0429725097 13.3307 12 -552.0198181933 0.302E-03 0.7681317830 0.0429216356 17.2431 17 -552.0197644555 0.236E-03 0.7660258613 0.0429798479 18.4521 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.259346 GB ] [ VIRT MEM : 8.648716 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.399830 s ] [ CPU TIME: 5734.096799 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 2.259346 GB ] [ VIRT MEM : 8.648716 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.400307 s ] [ CPU TIME: 5734.130614 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7563185149941648 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.84388214 # PT2 -0.17570295 0.00028735 # rPT2 -0.16846884 0.00027552 # # E+PT2 -552.01958509 0.00028735 # E+rPT2 -552.01235098 0.00027552 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 1.415154201193494E-002 E = -551.843882139053 Variance = 0.765066897584995 PT norm = 0.207220536715411 PT2 = -0.175702947287043 rPT2 = -0.168468836349172 E+PT2 = -552.019585086340 +/- 2.873528103410997E-004 E+rPT2 = -552.012350975402 +/- 2.755218072736295E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.61507618315 Vee = 404.295611155518 Vecp = 0.000000000000000E+000 T = 551.774931945456 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2085 -552.05125466 -0.2575 -552.04539362 -0.3083 -552.04413059 -0.3573 -552.04350238 -0.4042 -552.04222626 -0.4462 -552.04105503 -0.4798 -552.04089195 =========== =================== * Number of unique alpha determinants 10667 * Number of unique beta determinants 10665 .. >>>>> [ RES MEM : 2.264599 GB ] [ VIRT MEM : 8.648716 GB ] <<<<< .. .. >>>>> [ WALL TIME: 86.903918 s ] [ CPU TIME: 5770.129203 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 72 * Memory(Gb) 0.1402791291475296 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.8438827565 0.014152 0.104E-01 2 -551.8791467503 0.007384 0.322E-03 3 -551.8796952658 0.007135 0.617E-04 4 -551.8797480552 0.007169 0.332E-05 5 -551.8797532658 0.007176 0.410E-06 6 -551.8797538406 0.007178 0.268E-07 7 -551.8797538947 0.007178 0.258E-08 8 -551.8797538993 0.007178 0.183E-09 9 -551.8797538997 0.007178 0.871E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.353943 GB ] [ VIRT MEM : 8.752201 GB ] <<<<< .. .. >>>>> [ WALL TIME: 90.927488 s ] [ CPU TIME: 6059.080488 s ] <<<<< .. .. >>>>> [ RES MEM : 2.317348 GB ] [ VIRT MEM : 8.696529 GB ] <<<<< .. .. >>>>> [ WALL TIME: 90.932910 s ] [ CPU TIME: 6059.470350 s ] <<<<< .. * Energy of state 1 -551.8797538996629 * S^2 of state 1 0.7178243260018499E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 2.287472 GB ] [ VIRT MEM : 8.661331 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.240825 s ] [ CPU TIME: 6114.382157 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 2.287472 GB ] [ VIRT MEM : 8.661331 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.241417 s ] [ CPU TIME: 6114.424871 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -551.8797538996629 .. >>>>> [ RES MEM : 2.296963 GB ] [ VIRT MEM : 8.671120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.270281 s ] [ CPU TIME: 6116.497550 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 2.296963 GB ] [ VIRT MEM : 8.671120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 92.270860 s ] [ CPU TIME: 6116.539167 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 109168 * Number of fragmented tasks 11800 * Number of threads for PT2 72 * Memory (Gb) 0.8923023879528046 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0247470955 0.497E-03 0.6784045051 0.0328660355 12.2134 4 -552.0238750119 0.103E-02 0.6745069786 0.0326729052 14.5908 6 -552.0224823786 0.116E-02 0.6660501444 0.0324311697 17.5463 7 -552.0227956412 0.103E-02 0.6668223416 0.0325258552 19.2315 8 -552.0230399191 0.870E-03 0.6662142591 0.0326621419 20.5881 9 -552.0229449691 0.770E-03 0.6657153971 0.0326428513 23.3094 11 -552.0229350737 0.603E-03 0.6654295923 0.0326500739 24.6027 12 -552.0233324241 0.684E-03 0.6670232581 0.0327440722 26.5496 14 -552.0234465268 0.583E-03 0.6669245381 0.0327979817 29.0247 17 -552.0230879521 0.506E-03 0.6651427126 0.0327218671 35.1477 21 -552.0224380713 0.505E-03 0.6617714004 0.0325927860 36.7695 23 -552.0224444570 0.504E-03 0.6622853033 0.0325748989 38.7150 25 -552.0225266699 0.470E-03 0.6626167571 0.0325940932 40.7360 27 -552.0225347636 0.452E-03 0.6628338714 0.0325883496 42.9770 29 -552.0223980953 0.417E-03 0.6621086213 0.0325577891 45.1035 30 -552.0224295577 0.404E-03 0.6622860642 0.0325633262 47.0707 32 -552.0226056806 0.373E-03 0.6631960426 0.0325987741 49.0877 34 -552.0226891629 0.368E-03 0.6633120466 0.0326296408 51.7405 36 -552.0226427323 0.329E-03 0.6628085145 0.0326302077 53.2408 39 -552.0226465548 0.324E-03 0.6625380462 0.0326430198 55.1635 41 -552.0227135718 0.318E-03 0.6629408513 0.0326527778 57.2435 42 -552.0227177484 0.310E-03 0.6630967319 0.0326476202 58.9656 43 -552.0226622913 0.318E-03 0.6628882704 0.0326317372 60.1274 45 -552.0225280084 0.314E-03 0.6624620647 0.0325936370 61.2455 47 -552.0225810497 0.287E-03 0.6630460650 0.0325912529 62.7647 48 -552.0225865286 0.281E-03 0.6631026719 0.0325913092 65.0268 51 -552.0224272380 0.268E-03 0.6620937115 0.0325680881 67.2228 54 -552.0223883176 0.242E-03 0.6619735828 0.0325584737 68.3133 56 -552.0224230352 0.237E-03 0.6621552401 0.0325646284 70.2809 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.134792 GB ] [ VIRT MEM : 9.363422 GB ] <<<<< .. .. >>>>> [ WALL TIME: 162.865806 s ] [ CPU TIME: 11146.232421 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 3.134792 GB ] [ VIRT MEM : 9.363422 GB ] <<<<< .. .. >>>>> [ WALL TIME: 162.866381 s ] [ CPU TIME: 11146.273171 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8017171492735191 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.87975390 # PT2 -0.14269265 0.00023355 # rPT2 -0.13819192 0.00022618 # # E+PT2 -552.02244655 0.00023355 # E+rPT2 -552.01794582 0.00022618 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 7.178243260018499E-003 E = -551.879753899663 Variance = 0.662283842725883 PT norm = 0.180467953488564 PT2 = -0.142692647395384 rPT2 = -0.138191918707372 E+PT2 = -552.022446547058 +/- 2.335457974975242E-004 E+rPT2 = -552.017945818370 +/- 2.261794314657188E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.60521494079 Vee = 404.234825745403 Vecp = 0.000000000000000E+000 T = 551.789984352600 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1685 -552.04348217 -0.2085 -552.04755316 -0.2575 -552.04544124 -0.3083 -552.04458486 -0.3573 -552.04404402 -0.4042 -552.04302793 -0.4462 -552.04205079 =========== =================== * Number of unique beta determinants 21532 * Number of unique alpha determinants 21562 .. >>>>> [ RES MEM : 3.128204 GB ] [ VIRT MEM : 9.349445 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.643431 s ] [ CPU TIME: 11273.436349 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 72 * Memory(Gb) 0.2811072282493114 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.8797543238 0.007178 0.574E-02 2 -551.9001828584 0.003836 0.324E-03 3 -551.9007288396 0.003834 0.402E-04 4 -551.9008010185 0.003944 0.115E-04 5 -551.9008157769 0.004011 0.233E-05 6 -551.9008187674 0.004036 0.224E-06 7 -551.9008191791 0.004040 0.258E-07 8 -551.9008192230 0.004040 0.256E-08 9 -551.9008192280 0.004039 0.217E-09 10 -551.9008192284 0.004039 0.136E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.319874 GB ] [ VIRT MEM : 9.573112 GB ] <<<<< .. .. >>>>> [ WALL TIME: 180.781984 s ] [ CPU TIME: 12423.677231 s ] <<<<< .. .. >>>>> [ RES MEM : 3.239483 GB ] [ VIRT MEM : 9.462265 GB ] <<<<< .. .. >>>>> [ WALL TIME: 180.792557 s ] [ CPU TIME: 12424.436984 s ] <<<<< .. * Energy of state 1 -551.9008192283859 * S^2 of state 1 0.4038819733510400E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.170761 GB ] [ VIRT MEM : 9.388531 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.065266 s ] [ CPU TIME: 12492.406078 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 3.170761 GB ] [ VIRT MEM : 9.388531 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.066055 s ] [ CPU TIME: 12492.463032 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * PT2 Energy denominator -551.9008192283859 .. >>>>> [ RES MEM : 3.184029 GB ] [ VIRT MEM : 9.403072 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.124426 s ] [ CPU TIME: 12496.654755 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 3.184029 GB ] [ VIRT MEM : 9.403072 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183.125207 s ] [ CPU TIME: 12496.711269 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 213697 * Number of fragmented tasks 13876 * Number of threads for PT2 72 * Memory (Gb) 1.779824990034103 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0258029522 0.164E-02 0.6047524321 0.0272100138 22.1517 4 -552.0255407087 0.110E-02 0.6032987765 0.0271818866 29.1593 5 -552.0252100925 0.896E-03 0.6030216109 0.0270553681 30.7703 6 -552.0253943434 0.747E-03 0.6027368373 0.0271369989 32.0083 7 -552.0254593149 0.629E-03 0.6034393546 0.0271366770 34.6403 8 -552.0254738986 0.536E-03 0.6032745250 0.0271532724 37.9923 9 -552.0253770234 0.515E-03 0.6027468466 0.0271304274 41.7945 10 -552.0254577902 0.467E-03 0.6029547117 0.0271463024 43.6233 11 -552.0253971859 0.425E-03 0.6028281222 0.0271227748 44.9046 12 -552.0251723110 0.451E-03 0.6015763795 0.0270815571 46.0538 13 -552.0250013752 0.390E-03 0.6000681745 0.0270731216 47.0647 14 -552.0252378430 0.434E-03 0.6012845765 0.0271234048 49.6482 15 -552.0250218931 0.459E-03 0.6001249230 0.0270796070 51.7794 17 -552.0253002488 0.456E-03 0.6009403024 0.0271628608 53.8889 18 -552.0253069105 0.430E-03 0.6012884775 0.0271542078 56.6244 19 -552.0252888723 0.407E-03 0.6009528360 0.0271584750 60.4657 20 -552.0252504939 0.402E-03 0.6006167840 0.0271618228 63.7396 22 -552.0252647557 0.364E-03 0.6009031039 0.0271597018 68.2774 23 -552.0251958094 0.376E-03 0.6005146440 0.0271471238 72.0395 27 -552.0252818619 0.327E-03 0.6018422546 0.0271328384 74.8763 29 -552.0252375114 0.346E-03 0.6011176882 0.0271512344 79.4313 30 -552.0251792492 0.339E-03 0.6006896408 0.0271437774 80.5763 31 -552.0251541848 0.329E-03 0.6005900899 0.0271363660 82.2816 32 -552.0251132353 0.334E-03 0.6002950550 0.0271355568 86.9683 35 -552.0248226793 0.333E-03 0.5984975819 0.0270883292 89.6814 36 -552.0248533436 0.325E-03 0.5989681772 0.0270838465 92.2043 38 -552.0248947753 0.318E-03 0.5992884806 0.0270874642 93.3911 40 -552.0248598079 0.303E-03 0.5993490145 0.0270717305 97.6397 42 -552.0248206383 0.273E-03 0.5990825948 0.0270653105 100.8593 43 -552.0247093644 0.289E-03 0.5985724946 0.0270397762 102.7366 44 -552.0246716520 0.285E-03 0.5985572910 0.0270264245 104.5720 45 -552.0246289699 0.262E-03 0.5985859679 0.0270072568 105.7094 47 -552.0246720257 0.259E-03 0.5989319111 0.0270102606 108.6573 48 -552.0246139110 0.254E-03 0.5985959004 0.0269994662 112.6336 52 -552.0245196177 0.228E-03 0.5980265425 0.0269864096 115.2163 53 -552.0245041121 0.225E-03 0.5977832851 0.0269902616 118.0720 55 -552.0244880766 0.220E-03 0.5977216250 0.0269865814 121.1962 61 -552.0245503493 0.218E-03 0.5982027942 0.0269975312 125.0185 62 -552.0245052070 0.219E-03 0.5980054227 0.0269881897 126.2764 63 -552.0244691276 0.219E-03 0.5977744015 0.0269826893 128.4467 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.630714 GB ] [ VIRT MEM : 9.617580 GB ] <<<<< .. .. >>>>> [ WALL TIME: 312.163143 s ] [ CPU TIME: 21697.204391 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 3.630714 GB ] [ VIRT MEM : 9.617580 GB ] <<<<< .. .. >>>>> [ WALL TIME: 312.163951 s ] [ CPU TIME: 21697.261659 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8280973768369194 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.90081923 # PT2 -0.12360899 0.00021486 # rPT2 -0.12036269 0.00020922 # # E+PT2 -552.02442822 0.00021486 # E+rPT2 -552.02118192 0.00020922 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 4.038819733510400E-003 E = -551.900819228386 Variance = 0.597619244807033 PT norm = 0.164228465457813 PT2 = -0.123608988318638 rPT2 = -0.120362687611121 E+PT2 = -552.024428216705 +/- 2.148602297916386E-004 E+rPT2 = -552.021181915997 +/- 2.092174288474885E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.57961006797 Vee = 404.177023203049 Vecp = 0.000000000000000E+000 T = 551.801116693414 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1382 -552.04302837 -0.1685 -552.04330781 -0.2085 -552.04618348 -0.2575 -552.04512474 -0.3083 -552.04456041 -0.3573 -552.04414768 -0.4042 -552.04333523 =========== =================== * Number of unique beta determinants 42434 * Number of unique alpha determinants 42963 .. >>>>> [ RES MEM : 3.550076 GB ] [ VIRT MEM : 9.541615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 316.486725 s ] [ CPU TIME: 22007.446202 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 72 * Memory(Gb) 0.5616142600774765 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.9008192655 0.004039 0.278E-02 2 -551.9109177118 0.003605 0.365E-03 3 -551.9113541616 0.003821 0.764E-04 4 -551.9114871004 0.004107 0.245E-04 5 -551.9115316754 0.004285 0.213E-05 6 -551.9115367099 0.004323 0.323E-06 7 -551.9115373123 0.004320 0.337E-07 8 -551.9115373872 0.004311 0.385E-08 9 -551.9115373953 0.004306 0.426E-09 10 -551.9115373964 0.004304 0.508E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.899014 GB ] [ VIRT MEM : 9.948364 GB ] <<<<< .. .. >>>>> [ WALL TIME: 357.277888 s ] [ CPU TIME: 24879.405864 s ] <<<<< .. .. >>>>> [ RES MEM : 3.591469 GB ] [ VIRT MEM : 9.580677 GB ] <<<<< .. .. >>>>> [ WALL TIME: 357.314733 s ] [ CPU TIME: 24882.041217 s ] <<<<< .. * Energy of state 1 -551.9115373963601 * S^2 of state 1 0.4304440783688777E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.590012 GB ] [ VIRT MEM : 9.574657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 363.416117 s ] [ CPU TIME: 24987.420958 s ] <<<<< .. * Number of generators 327679 .. >>>>> [ RES MEM : 3.590012 GB ] [ VIRT MEM : 9.574657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 363.417295 s ] [ CPU TIME: 24987.505835 s ] <<<<< .. * Number of selectors 327679 * Number of comb teeth 100 * pt2_n_tasks_max 33 * PT2 Energy denominator -551.9115373963601 .. >>>>> [ RES MEM : 3.630402 GB ] [ VIRT MEM : 9.614704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 363.551109 s ] [ CPU TIME: 24997.115489 s ] <<<<< .. * Number of generators 327679 .. >>>>> [ RES MEM : 3.630402 GB ] [ VIRT MEM : 9.614704 GB ] <<<<< .. .. >>>>> [ WALL TIME: 363.552250 s ] [ CPU TIME: 24997.197714 s ] <<<<< .. * Number of selectors 327679 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 407495 * Number of fragmented tasks 15292 * Number of threads for PT2 72 * Memory (Gb) 3.554870167113841 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0268306736 0.113E-02 0.5721394820 0.0244362961 46.7978 4 -552.0276285835 0.130E-02 0.5747618385 0.0246551801 48.5704 5 -552.0270531675 0.116E-02 0.5717251154 0.0245466825 53.7724 6 -552.0274702767 0.908E-03 0.5752190393 0.0245826810 62.4145 7 -552.0275174322 0.762E-03 0.5762776946 0.0245454112 66.2847 8 -552.0271077472 0.825E-03 0.5731630907 0.0245036968 76.1711 10 -552.0267096193 0.679E-03 0.5724860965 0.0243721494 79.7656 12 -552.0271765712 0.663E-03 0.5755201865 0.0244456391 82.9206 13 -552.0270806131 0.617E-03 0.5749028231 0.0244248936 86.4946 14 -552.0270199196 0.592E-03 0.5750199573 0.0244074072 92.2486 15 -552.0267421760 0.619E-03 0.5736178296 0.0243493742 94.9746 17 -552.0267768688 0.584E-03 0.5744454667 0.0243382661 97.7863 19 -552.0263370374 0.563E-03 0.5717649907 0.0242612316 105.6717 20 -552.0261373094 0.571E-03 0.5705674756 0.0242281360 112.7187 23 -552.0260383662 0.536E-03 0.5701058882 0.0242152929 116.5275 24 -552.0259824530 0.551E-03 0.5694199392 0.0242196811 122.5214 27 -552.0255946246 0.564E-03 0.5673980160 0.0241431448 130.5139 28 -552.0258107368 0.585E-03 0.5684095658 0.0241890708 132.6515 29 -552.0258949019 0.583E-03 0.5689255644 0.0241993727 137.5297 31 -552.0257964199 0.577E-03 0.5683904870 0.0241808558 139.4016 32 -552.0259495537 0.580E-03 0.5693521584 0.0242049504 142.8085 33 -552.0259353518 0.549E-03 0.5693136517 0.0242004133 148.7456 34 -552.0258541230 0.539E-03 0.5687850003 0.0241887559 153.6806 35 -552.0258245890 0.538E-03 0.5688304379 0.0241728654 156.5555 39 -552.0263677339 0.558E-03 0.5713106822 0.0242935065 161.2935 41 -552.0265539394 0.541E-03 0.5723904205 0.0243241557 167.2605 42 -552.0265312861 0.528E-03 0.5722127891 0.0243221049 174.3575 43 -552.0265888289 0.519E-03 0.5724134156 0.0243373832 180.8415 48 -552.0264376100 0.458E-03 0.5715376374 0.0243102351 185.2233 49 -552.0264212760 0.418E-03 0.5714639979 0.0243071987 188.2146 51 -552.0264379930 0.403E-03 0.5716229747 0.0243067086 195.9715 54 -552.0263108467 0.384E-03 0.5707496436 0.0242889396 197.6025 58 -552.0262671464 0.378E-03 0.5702688544 0.0242897936 202.0485 59 -552.0262319792 0.373E-03 0.5700611101 0.0242831935 203.9755 60 -552.0262368010 0.356E-03 0.5701953748 0.0242792656 207.4879 61 -552.0262590670 0.351E-03 0.5702937081 0.0242843153 212.5526 67 -552.0264757757 0.350E-03 0.5713559621 0.0243289930 213.6210 68 -552.0264607376 0.345E-03 0.5713328849 0.0243240700 217.2631 70 -552.0265896262 0.354E-03 0.5720996979 0.0243471951 223.4985 71 -552.0265894141 0.349E-03 0.5720314651 0.0243494691 224.6931 73 -552.0266968931 0.349E-03 0.5727038517 0.0243665078 226.2245 74 -552.0267057687 0.344E-03 0.5726743351 0.0243712872 238.5553 81 -552.0265596550 0.335E-03 0.5717408141 0.0243489765 242.3895 84 -552.0265384121 0.320E-03 0.5714813889 0.0243499624 244.7166 86 -552.0265714934 0.314E-03 0.5715855473 0.0243586292 247.7716 87 -552.0265740456 0.310E-03 0.5715868981 0.0243595138 252.8825 89 -552.0265187563 0.308E-03 0.5712246658 0.0243513075 254.4585 90 -552.0265529023 0.291E-03 0.5713592081 0.0243607305 256.6397 91 -552.0265429196 0.288E-03 0.5713672167 0.0243569449 259.1506 92 -552.0265741490 0.286E-03 0.5715180513 0.0243635476 261.2986 93 -552.0265837897 0.284E-03 0.5715861259 0.0243641787 263.6266 96 -552.0265099840 0.279E-03 0.5710715669 0.0243540507 265.5765 98 -552.0264746165 0.274E-03 0.5708634692 0.0243478267 266.7296 100 -552.0264618401 0.265E-03 0.5708699417 0.0243432119 270.5306 104 -552.0264658471 0.259E-03 0.5707984628 0.0243467580 275.5559 107 -552.0265725160 0.254E-03 0.5714361620 0.0243648213 282.9755 111 -552.0264577125 0.253E-03 0.5707369575 0.0243455176 287.4702 113 -552.0264565886 0.248E-03 0.5708499036 0.0243415845 292.9185 115 -552.0264530707 0.243E-03 0.5707730466 0.0243433136 294.6415 120 -552.0264382440 0.244E-03 0.5706526076 0.0243419063 302.2025 124 -552.0263764524 0.238E-03 0.5702309824 0.0243333935 309.2836 127 -552.0263666104 0.235E-03 0.5701931772 0.0243310611 313.7299 134 -552.0263725287 0.226E-03 0.5701618361 0.0243344610 317.7795 135 -552.0263400000 0.226E-03 0.5699722786 0.0243288935 319.1475 136 -552.0263340170 0.225E-03 0.5699316363 0.0243284495 325.2659 139 -552.0263280756 0.220E-03 0.5699004390 0.0243273623 328.1885 144 -552.0263602392 0.211E-03 0.5700155942 0.0243351695 330.9010 145 -552.0264019841 0.214E-03 0.5702649349 0.0243424880 332.3133 147 -552.0263916857 0.211E-03 0.5702064163 0.0243402039 336.9176 149 -552.0264070413 0.208E-03 0.5702851503 0.0243432331 343.1617 150 -552.0263573375 0.205E-03 0.5699598772 0.0243359043 349.8510 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.927582 GB ] [ VIRT MEM : 9.592281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 714.563935 s ] [ CPU TIME: 50098.948757 s ] <<<<< .. * Number of generators 327679 .. >>>>> [ RES MEM : 3.927582 GB ] [ VIRT MEM : 9.592281 GB ] <<<<< .. .. >>>>> [ WALL TIME: 714.565078 s ] [ CPU TIME: 50099.029820 s ] <<<<< .. * Number of selectors 327679 * Number of comb teeth 100 * pt2_n_tasks_max 33 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8404803659176938 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.91153740 # PT2 -0.11480892 0.00020011 # rPT2 -0.11208105 0.00019535 # # E+PT2 -552.02634631 0.00020011 # E+rPT2 -552.02361844 0.00019535 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 4.304440783688777E-003 E = -551.911537396360 Variance = 0.569770155564646 PT norm = 0.156007604804138 PT2 = -0.114808917094312 rPT2 = -0.112081046798369 E+PT2 = -552.026346313454 +/- 2.001074135317569E-004 E+rPT2 = -552.023618443159 +/- 1.953528432145162E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.58465188722 Vee = 404.154080167500 Vecp = 0.000000000000000E+000 T = 551.818383380233 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1204 -552.05659361 -0.1382 -552.04705203 -0.1685 -552.04500530 -0.2085 -552.04661033 -0.2575 -552.04560626 -0.3083 -552.04502523 -0.3573 -552.04459905 =========== =================== * Number of unique beta determinants 81949 * Number of unique alpha determinants 83786 .. >>>>> [ RES MEM : 4.083424 GB ] [ VIRT MEM : 9.736885 GB ] <<<<< .. .. >>>>> [ WALL TIME: 725.178062 s ] [ CPU TIME: 50859.198694 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 72 * Memory(Gb) 1.116782050579786 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.9115374008 0.004304 0.131E-02 2 -551.9165267194 0.004800 0.155E-03 3 -551.9167030994 0.005021 0.345E-04 4 -551.9167639889 0.005290 0.104E-04 5 -551.9167869471 0.005465 0.162E-05 6 -551.9167908513 0.005504 0.259E-06 7 -551.9167914506 0.005508 0.426E-07 8 -551.9167915379 0.005499 0.663E-08 9 -551.9167915505 0.005493 0.847E-09 10 -551.9167915525 0.005490 0.145E-09 11 -551.9167915528 0.005489 0.155E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.710773 GB ] [ VIRT MEM : 10.452187 GB ] <<<<< .. .. >>>>> [ WALL TIME: 835.641427 s ] [ CPU TIME: 58582.664146 s ] <<<<< .. .. >>>>> [ RES MEM : 4.066315 GB ] [ VIRT MEM : 9.718288 GB ] <<<<< .. .. >>>>> [ WALL TIME: 835.749442 s ] [ CPU TIME: 58588.933401 s ] <<<<< .. * Energy of state 1 -551.9167915528344 * S^2 of state 1 0.5488746523884490E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.025951 GB ] [ VIRT MEM : 9.674480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 845.510115 s ] [ CPU TIME: 58744.465320 s ] <<<<< .. * Number of generators 655351 .. >>>>> [ RES MEM : 4.025951 GB ] [ VIRT MEM : 9.674480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 845.511996 s ] [ CPU TIME: 58744.598788 s ] <<<<< .. * Number of selectors 655351 * Number of comb teeth 100 * pt2_n_tasks_max 66 * PT2 Energy denominator -551.9167915528344 .. >>>>> [ RES MEM : 4.097290 GB ] [ VIRT MEM : 9.746605 GB ] <<<<< .. .. >>>>> [ WALL TIME: 845.841806 s ] [ CPU TIME: 58767.957032 s ] <<<<< .. * Number of generators 655351 .. >>>>> [ RES MEM : 4.097290 GB ] [ VIRT MEM : 9.746605 GB ] <<<<< .. .. >>>>> [ WALL TIME: 845.843662 s ] [ CPU TIME: 58768.088837 s ] <<<<< .. * Number of selectors 655351 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 806862 * Number of fragmented tasks 16093 * Number of threads for PT2 72 * Memory (Gb) 7.104997134841978 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0287120038 0.215E-02 0.5629790824 0.0234100079 89.0053 4 -552.0279769421 0.171E-02 0.5585179355 0.0232653870 96.3674 5 -552.0281604337 0.131E-02 0.5585413524 0.0233201182 100.0184 6 -552.0284802604 0.115E-02 0.5600470766 0.0233914782 114.2453 7 -552.0286186494 0.972E-03 0.5612275763 0.0233918982 129.6010 8 -552.0280987163 0.104E-02 0.5582223428 0.0233061478 130.7503 9 -552.0281721694 0.908E-03 0.5597271565 0.0232771687 139.2993 12 -552.0274941518 0.800E-03 0.5564251694 0.0231344499 156.4364 14 -552.0272948140 0.943E-03 0.5546806708 0.0231278707 166.8603 15 -552.0275618613 0.918E-03 0.5553668104 0.0232051529 172.4023 17 -552.0279905114 0.870E-03 0.5585749288 0.0232520247 174.6153 18 -552.0278467797 0.832E-03 0.5577131642 0.0232268882 176.5103 19 -552.0279741703 0.797E-03 0.5583043678 0.0232519831 190.9999 20 -552.0277640332 0.835E-03 0.5571180248 0.0232180788 198.1960 21 -552.0276259993 0.806E-03 0.5564791915 0.0231888819 204.5514 25 -552.0270280698 0.774E-03 0.5528034320 0.0230906742 214.9183 26 -552.0271061611 0.758E-03 0.5535597098 0.0230962692 217.9083 27 -552.0272229686 0.739E-03 0.5541863949 0.0231183528 224.2833 28 -552.0270561406 0.731E-03 0.5531724931 0.0230918620 230.6223 29 -552.0270096826 0.707E-03 0.5531485775 0.0230753859 250.7744 30 -552.0268975171 0.692E-03 0.5524679499 0.0230577999 254.8523 32 -552.0267988216 0.664E-03 0.5522737559 0.0230243259 261.1643 34 -552.0269571753 0.621E-03 0.5531661405 0.0230526862 276.5194 36 -552.0269591311 0.593E-03 0.5531970102 0.0230540729 281.1093 37 -552.0270447129 0.583E-03 0.5537071956 0.0230682291 285.9893 40 -552.0269416906 0.547E-03 0.5532883042 0.0230421211 287.6433 41 -552.0270708935 0.554E-03 0.5538840405 0.0230686844 299.4483 42 -552.0270117737 0.544E-03 0.5535353122 0.0230573022 314.3213 45 -552.0269579622 0.503E-03 0.5532547452 0.0230453527 315.7253 47 -552.0267442813 0.500E-03 0.5522904534 0.0229998547 321.4184 48 -552.0267070771 0.491E-03 0.5519939817 0.0229964656 330.6504 49 -552.0267581879 0.484E-03 0.5522720552 0.0230063856 333.5178 50 -552.0268121153 0.468E-03 0.5522675977 0.0230284067 341.6943 52 -552.0267747309 0.453E-03 0.5522284466 0.0230170213 345.5123 54 -552.0268033719 0.433E-03 0.5520551206 0.0230350396 347.6033 58 -552.0266835713 0.406E-03 0.5514334107 0.0230101569 364.0098 60 -552.0267615732 0.405E-03 0.5517619764 0.0230279633 366.5570 62 -552.0267770606 0.392E-03 0.5518897910 0.0230300903 382.8673 71 -552.0270030049 0.341E-03 0.5529286845 0.0230802409 387.7973 74 -552.0269339385 0.336E-03 0.5526214872 0.0230648985 401.1943 77 -552.0269320274 0.322E-03 0.5525513504 0.0230675330 403.4633 78 -552.0269509689 0.318E-03 0.5526544494 0.0230715329 413.9723 80 -552.0268633003 0.330E-03 0.5520921599 0.0230576424 415.1114 81 -552.0268957570 0.328E-03 0.5522314211 0.0230648685 421.9795 82 -552.0268865394 0.324E-03 0.5521264378 0.0230649261 423.4855 85 -552.0268824723 0.321E-03 0.5520640420 0.0230662779 429.2774 86 -552.0268272415 0.322E-03 0.5517319294 0.0230570852 430.4042 87 -552.0268702165 0.321E-03 0.5519998116 0.0230637940 433.5033 89 -552.0268311261 0.317E-03 0.5519035239 0.0230536480 442.7586 92 -552.0267963201 0.310E-03 0.5517091703 0.0230480339 451.3309 95 -552.0267547867 0.307E-03 0.5514548047 0.0230415389 452.6453 97 -552.0267396051 0.303E-03 0.5514101822 0.0230364562 465.8304 101 -552.0267746306 0.290E-03 0.5515045998 0.0230462918 475.3996 104 -552.0267629560 0.288E-03 0.5514521886 0.0230434484 480.8283 105 -552.0268013828 0.288E-03 0.5516956985 0.0230495184 483.0343 109 -552.0268346151 0.276E-03 0.5518886850 0.0230548874 489.5133 112 -552.0267587171 0.273E-03 0.5515082428 0.0230394921 499.0943 114 -552.0267137637 0.270E-03 0.5513060641 0.0230294045 500.2709 118 -552.0267264538 0.257E-03 0.5513877757 0.0230312888 511.0503 119 -552.0267022330 0.256E-03 0.5512588624 0.0230265110 527.4521 124 -552.0266001497 0.250E-03 0.5506685600 0.0230091583 542.4853 126 -552.0266427545 0.249E-03 0.5507708113 0.0230221805 543.5206 129 -552.0266493083 0.245E-03 0.5508991281 0.0230211721 554.5963 137 -552.0266784017 0.234E-03 0.5509159627 0.0230314921 560.8523 139 -552.0266918091 0.228E-03 0.5509835365 0.0230341430 593.4518 152 -552.0266458540 0.212E-03 0.5508916841 0.0230189381 597.5962 153 -552.0266316791 0.211E-03 0.5508244639 0.0230158665 600.3719 154 -552.0266529854 0.211E-03 0.5509052097 0.0230209839 603.6861 158 -552.0267204667 0.207E-03 0.5511855048 0.0230373709 608.1536 160 -552.0267005885 0.205E-03 0.5510333752 0.0230351370 611.3690 162 -552.0267051959 0.200E-03 0.5511765689 0.0230318089 628.0073 163 -552.0267186730 0.199E-03 0.5512842632 0.0230330903 633.4342 170 -552.0267546692 0.192E-03 0.5514825990 0.0230390170 635.5692 174 -552.0267918891 0.186E-03 0.5516374106 0.0230482257 650.1322 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.227303 GB ] [ VIRT MEM : 9.750011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1498.369286 s ] [ CPU TIME: 105434.113192 s ] <<<<< .. * Number of generators 655351 .. >>>>> [ RES MEM : 4.227303 GB ] [ VIRT MEM : 9.750011 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1498.371193 s ] [ CPU TIME: 105434.250434 s ] <<<<< .. * Number of selectors 655351 * Number of comb teeth 100 * pt2_n_tasks_max 66 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8470253764638205 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.91679155 # PT2 -0.11008286 0.00018520 # rPT2 -0.10760081 0.00018102 # # E+PT2 -552.02687441 0.00018520 # E+rPT2 -552.02439236 0.00018102 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 5.488746523884490E-003 E = -551.916791552834 Variance = 0.551985368375186 PT norm = 0.151878858448367 PT2 = -0.110082855365547 rPT2 = -0.107600807351763 E+PT2 = -552.026874408200 +/- 1.851966801918784E-004 E+rPT2 = -552.024392360186 +/- 1.810210340324178E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.58826815350 Vee = 404.142123181797 Vecp = 0.000000000000000E+000 T = 551.828702475742 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1121 -552.04297933 -0.1204 -552.05218368 -0.1382 -552.04734954 -0.1685 -552.04544714 -0.2085 -552.04666634 -0.2575 -552.04577220 -0.3083 -552.04522693 =========== =================== * Number of unique beta determinants 160273 * Number of unique alpha determinants 157840 .. >>>>> [ RES MEM : 4.301105 GB ] [ VIRT MEM : 9.913937 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1523.778633 s ] [ CPU TIME: 107234.334583 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 72 * Memory(Gb) 2.211877144873142 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.9167915538 0.005489 0.721E-03 2 -551.9195567841 0.005948 0.609E-04 3 -551.9196333533 0.006093 0.120E-04 4 -551.9196513091 0.006237 0.203E-05 5 -551.9196557522 0.006359 0.396E-06 6 -551.9196564827 0.006404 0.610E-07 7 -551.9196566058 0.006426 0.894E-08 8 -551.9196566291 0.006436 0.185E-08 9 -551.9196566331 0.006440 0.253E-09 10 -551.9196566337 0.006441 0.349E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.201801 GB ] [ VIRT MEM : 11.041744 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1765.379640 s ] [ CPU TIME: 124066.946413 s ] <<<<< .. .. >>>>> [ RES MEM : 3.971516 GB ] [ VIRT MEM : 9.575424 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1765.520780 s ] [ CPU TIME: 124072.586549 s ] <<<<< .. * Energy of state 1 -551.9196566336875 * S^2 of state 1 0.6440954507328528E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 3.978119 GB ] [ VIRT MEM : 9.589607 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1781.880998 s ] [ CPU TIME: 124336.147897 s ] <<<<< .. * Number of generators 1310552 .. >>>>> [ RES MEM : 3.978119 GB ] [ VIRT MEM : 9.589607 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1781.884451 s ] [ CPU TIME: 124336.396092 s ] <<<<< .. * Number of selectors 1310552 * Number of comb teeth 100 * pt2_n_tasks_max 132 * PT2 Energy denominator -551.9196566336875 .. >>>>> [ RES MEM : 4.138733 GB ] [ VIRT MEM : 9.750767 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1782.621650 s ] [ CPU TIME: 124388.619835 s ] <<<<< .. * Number of generators 1310552 .. >>>>> [ RES MEM : 4.138733 GB ] [ VIRT MEM : 9.750767 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1782.624944 s ] [ CPU TIME: 124388.856793 s ] <<<<< .. * Number of selectors 1310552 * Number of comb teeth 100 * pt2_n_tasks_max 132 * Number of tasks 1557519 * Number of fragmented tasks 16505 * Number of threads for PT2 72 * Memory (Gb) 14.20524719744921 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0289820486 0.839E-03 0.5496551196 0.0228576259 180.4504 4 -552.0281935674 0.103E-02 0.5480760261 0.0225926132 207.4234 6 -552.0272517461 0.133E-02 0.5430179057 0.0223883283 254.1266 8 -552.0279712995 0.102E-02 0.5466288331 0.0225355260 275.1655 11 -552.0281688255 0.831E-03 0.5467327197 0.0226011599 296.9901 12 -552.0282351685 0.760E-03 0.5469164613 0.0226211628 309.4644 14 -552.0279322889 0.724E-03 0.5450109006 0.0225806885 326.2943 15 -552.0275470322 0.779E-03 0.5426988979 0.0225150047 348.7054 17 -552.0277755785 0.781E-03 0.5438692231 0.0225593569 357.4250 19 -552.0278901600 0.709E-03 0.5445308467 0.0225871121 375.0705 20 -552.0278393721 0.675E-03 0.5444368375 0.0225698203 388.2303 22 -552.0275566177 0.672E-03 0.5428753453 0.0225171603 394.0894 23 -552.0275962672 0.641E-03 0.5430502680 0.0225250716 407.3032 25 -552.0275977305 0.642E-03 0.5438193457 0.0225012259 421.7074 26 -552.0276170013 0.617E-03 0.5441672169 0.0224986406 435.9288 27 -552.0277458419 0.607E-03 0.5447397019 0.0225272020 443.7874 29 -552.0276638009 0.559E-03 0.5439944242 0.0225251344 458.7874 30 -552.0277822904 0.553E-03 0.5445489824 0.0225530396 503.5175 32 -552.0279157701 0.531E-03 0.5451611245 0.0225836112 517.7904 34 -552.0280364390 0.506E-03 0.5458627856 0.0226034354 540.1635 38 -552.0278440006 0.468E-03 0.5450205501 0.0225593971 552.9193 39 -552.0281129027 0.530E-03 0.5462945304 0.0226170967 559.4154 41 -552.0279748181 0.508E-03 0.5453311028 0.0225961105 565.0799 42 -552.0279481624 0.497E-03 0.5452113393 0.0225896265 618.4255 43 -552.0280111593 0.489E-03 0.5457285533 0.0225958642 634.0515 48 -552.0279416309 0.452E-03 0.5453837107 0.0225786425 638.4194 50 -552.0279616746 0.433E-03 0.5456574601 0.0225752424 654.1994 54 -552.0278374828 0.410E-03 0.5449017542 0.0225577441 660.1488 56 -552.0278319722 0.396E-03 0.5447076924 0.0225626220 680.5225 58 -552.0277610273 0.391E-03 0.5444011350 0.0225478593 691.0714 61 -552.0277560651 0.389E-03 0.5444020303 0.0225447104 706.4766 62 -552.0278075988 0.386E-03 0.5446316937 0.0225564157 707.7124 65 -552.0278757953 0.372E-03 0.5452416607 0.0225602596 722.5764 68 -552.0278550062 0.358E-03 0.5450694983 0.0225573677 729.0406 71 -552.0278316698 0.344E-03 0.5449927238 0.0225502480 731.5644 74 -552.0277973122 0.335E-03 0.5447145976 0.0225464792 765.0409 78 -552.0277842834 0.325E-03 0.5447936213 0.0225383798 774.9854 79 -552.0277466828 0.323E-03 0.5445481161 0.0225325679 787.0494 82 -552.0277352303 0.317E-03 0.5445713059 0.0225264051 798.8847 84 -552.0277073502 0.305E-03 0.5445687952 0.0225152512 836.6586 91 -552.0277849009 0.291E-03 0.5451621571 0.0225227787 845.9194 95 -552.0276995960 0.286E-03 0.5445386753 0.0225130892 870.0755 103 -552.0275907284 0.275E-03 0.5440608770 0.0224871833 880.3784 104 -552.0275494599 0.275E-03 0.5438452775 0.0224791493 897.2644 107 -552.0275249813 0.271E-03 0.5436889127 0.0224744675 899.7574 111 -552.0275045558 0.263E-03 0.5436072518 0.0224702072 909.5534 115 -552.0274516301 0.257E-03 0.5433483276 0.0224598832 919.4989 119 -552.0273807754 0.253E-03 0.5429489351 0.0224469630 960.1824 124 -552.0274282769 0.246E-03 0.5434331191 0.0224474604 975.9695 128 -552.0273343181 0.245E-03 0.5430222968 0.0224263913 993.2407 137 -552.0274186299 0.226E-03 0.5433382239 0.0224479155 997.9407 139 -552.0274368657 0.224E-03 0.5433921984 0.0224533104 1003.5394 140 -552.0274487930 0.223E-03 0.5434850351 0.0224543703 1009.6754 143 -552.0274524923 0.215E-03 0.5435794530 0.0224524202 1011.6145 144 -552.0274673351 0.214E-03 0.5436831515 0.0224544528 1017.3725 145 -552.0274599065 0.213E-03 0.5436170042 0.0224538288 1029.3456 147 -552.0274872113 0.211E-03 0.5438362033 0.0224568038 1034.8504 148 -552.0274903236 0.209E-03 0.5438374284 0.0224578651 1038.6541 151 -552.0274701130 0.205E-03 0.5436246097 0.0224578740 1050.3565 153 -552.0274826669 0.202E-03 0.5436780077 0.0224607691 1052.2826 154 -552.0274608346 0.202E-03 0.5435256546 0.0224575325 1071.4200 156 -552.0274146340 0.202E-03 0.5433063782 0.0224474896 1081.6534 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.721390 GB ] [ VIRT MEM : 10.262714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2869.048477 s ] [ CPU TIME: 201819.597883 s ] <<<<< .. * Number of generators 1310552 .. >>>>> [ RES MEM : 4.721390 GB ] [ VIRT MEM : 10.262714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2869.051780 s ] [ CPU TIME: 201819.835534 s ] <<<<< .. * Number of selectors 1310552 * Number of comb teeth 100 * pt2_n_tasks_max 132 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8503273746084167 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.91965663 # PT2 -0.10773880 0.00020168 # rPT2 -0.10537370 0.00019725 # # E+PT2 -552.02739543 0.00020168 # E+rPT2 -552.02503034 0.00019725 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 6.440954507328528E-003 E = -551.919656633688 Variance = 0.543180185239526 PT norm = 0.149815965152802 PT2 = -0.107738796888774 rPT2 = -0.105373702738264 E+PT2 = -552.027395430576 +/- 2.016753911539547E-004 E+rPT2 = -552.025030336426 +/- 1.972481903526277E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.59078427678 Vee = 404.135876104410 Vecp = 0.000000000000000E+000 T = 551.834600595554 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1076 -552.05521568 -0.1121 -552.04656524 -0.1204 -552.05174498 -0.1382 -552.04778973 -0.1685 -552.04585255 -0.2085 -552.04680776 -0.2575 -552.04595464 =========== =================== * Number of unique beta determinants 304715 * Number of unique alpha determinants 313351 .. >>>>> [ RES MEM : 4.777172 GB ] [ VIRT MEM : 10.699253 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2929.121543 s ] [ CPU TIME: 206055.604392 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 72 * Memory(Gb) 4.402374565601349 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.9196566341 0.006441 0.296E-03 2 -551.9208647729 0.006832 0.110E-04 3 -551.9208856573 0.006859 0.261E-05 4 -551.9208883107 0.006882 0.162E-06 5 -551.9208886810 0.006896 0.252E-07 6 -551.9208887322 0.006903 0.561E-08 7 -551.9208887431 0.006908 0.120E-08 8 -551.9208887457 0.006911 0.199E-09 9 -551.9208887463 0.006913 0.398E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.129292 GB ] [ VIRT MEM : 13.635208 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3445.808420 s ] [ CPU TIME: 242018.282459 s ] <<<<< .. .. >>>>> [ RES MEM : 4.785690 GB ] [ VIRT MEM : 10.704044 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3446.046573 s ] [ CPU TIME: 242025.209085 s ] <<<<< .. * Energy of state 1 -551.9208887462891 * S^2 of state 1 0.6912788110671405E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 4.530388 GB ] [ VIRT MEM : 10.199638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3478.909884 s ] [ CPU TIME: 242507.821281 s ] <<<<< .. * Number of generators 2620468 .. >>>>> [ RES MEM : 4.530388 GB ] [ VIRT MEM : 10.199638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3478.916021 s ] [ CPU TIME: 242508.261916 s ] <<<<< .. * Number of selectors 2620468 * Number of comb teeth 100 * pt2_n_tasks_max 263 * PT2 Energy denominator -551.9208887462891 .. >>>>> [ RES MEM : 4.834160 GB ] [ VIRT MEM : 10.505630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3480.577654 s ] [ CPU TIME: 242609.314518 s ] <<<<< .. * Number of generators 2620468 .. >>>>> [ RES MEM : 4.834160 GB ] [ VIRT MEM : 10.505630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3480.583714 s ] [ CPU TIME: 242609.749992 s ] <<<<< .. * Number of selectors 2620468 * Number of comb teeth 100 * pt2_n_tasks_max 263 * Number of tasks 3037219 * Number of fragmented tasks 16619 * Number of threads for PT2 72 * Memory (Gb) 27.19994787260890 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0275698805 0.826E-03 0.5417857431 0.0221092402 343.2026 4 -552.0267044556 0.110E-02 0.5370136002 0.0219375103 380.5686 5 -552.0276161853 0.128E-02 0.5430540850 0.0220642697 393.6776 6 -552.0277351100 0.109E-02 0.5429920689 0.0220991764 443.3407 7 -552.0271572699 0.109E-02 0.5400293349 0.0219836899 470.2611 8 -552.0271745970 0.918E-03 0.5410103229 0.0219437697 519.6243 9 -552.0268542171 0.822E-03 0.5386829371 0.0219093006 613.4075 13 -552.0269514064 0.559E-03 0.5381581751 0.0219840219 631.1815 14 -552.0270179156 0.521E-03 0.5382349349 0.0220007156 676.8955 15 -552.0268492842 0.514E-03 0.5376569797 0.0219553408 695.3626 18 -552.0268724751 0.456E-03 0.5372705277 0.0219770509 721.7051 19 -552.0269540167 0.439E-03 0.5374247744 0.0220020406 756.9580 20 -552.0269704432 0.431E-03 0.5370976098 0.0220177781 817.5206 22 -552.0268044650 0.411E-03 0.5361590703 0.0219858247 843.3257 25 -552.0269735159 0.476E-03 0.5371419587 0.0220185309 881.9446 27 -552.0269167245 0.445E-03 0.5368772383 0.0220060165 926.8644 28 -552.0272363940 0.532E-03 0.5383418003 0.0220756065 942.0176 29 -552.0272350206 0.513E-03 0.5383818663 0.0220749250 969.5017 30 -552.0272463912 0.495E-03 0.5383353900 0.0220816715 1016.5396 31 -552.0271932959 0.482E-03 0.5380436175 0.0220706390 1018.9956 32 -552.0275009031 0.552E-03 0.5396016856 0.0221339731 1042.3371 33 -552.0275987035 0.544E-03 0.5401149578 0.0221542520 1073.3126 34 -552.0274256271 0.556E-03 0.5393879674 0.0221131003 1090.1326 35 -552.0274592255 0.554E-03 0.5397372982 0.0221113324 1104.2707 37 -552.0276042015 0.555E-03 0.5404150399 0.0221426515 1122.0175 38 -552.0276309163 0.541E-03 0.5406524153 0.0221439426 1138.2467 40 -552.0276563875 0.523E-03 0.5410443823 0.0221382680 1144.0132 41 -552.0277347300 0.516E-03 0.5414346229 0.0221545960 1227.1964 43 -552.0276777206 0.497E-03 0.5412125858 0.0221396568 1259.0606 44 -552.0276647855 0.481E-03 0.5409354100 0.0221447704 1263.5296 46 -552.0275653655 0.473E-03 0.5404131205 0.0221262055 1273.8686 47 -552.0275637429 0.465E-03 0.5405660570 0.0221189109 1287.3126 48 -552.0276228609 0.459E-03 0.5408862194 0.0221307319 1308.9506 49 -552.0275234765 0.460E-03 0.5404146768 0.0221088909 1330.0572 51 -552.0275220768 0.438E-03 0.5400521736 0.0221228934 1387.3230 54 -552.0276050281 0.416E-03 0.5404080464 0.0221415375 1395.0716 55 -552.0275912962 0.408E-03 0.5402204852 0.0221423050 1412.8861 58 -552.0275975931 0.382E-03 0.5400792200 0.0221500426 1495.8985 60 -552.0275761377 0.369E-03 0.5399772804 0.0221446368 1501.0291 62 -552.0275112970 0.363E-03 0.5394654450 0.0221377144 1506.1856 63 -552.0275595847 0.360E-03 0.5396768656 0.0221491235 1508.5430 69 -552.0274876706 0.339E-03 0.5395354012 0.0221272025 1568.9938 73 -552.0275322672 0.328E-03 0.5398621743 0.0221313933 1583.6269 74 -552.0275560556 0.325E-03 0.5399529749 0.0221375892 1598.6386 76 -552.0274732731 0.330E-03 0.5393967273 0.0221259330 1599.7240 77 -552.0274815305 0.322E-03 0.5394616836 0.0221265493 1640.6721 82 -552.0274134329 0.306E-03 0.5389571760 0.0221176456 1656.0047 84 -552.0274672029 0.303E-03 0.5391118400 0.0221336280 1701.9540 85 -552.0273913762 0.309E-03 0.5387063470 0.0221190555 1732.1511 91 -552.0273100437 0.287E-03 0.5381390237 0.0221076024 1770.4396 97 -552.0273241580 0.280E-03 0.5382681138 0.0221080324 1782.6076 98 -552.0272918820 0.278E-03 0.5380997618 0.0221016793 1822.5208 101 -552.0272055317 0.278E-03 0.5376931303 0.0220833936 1859.3813 104 -552.0271424777 0.273E-03 0.5372913768 0.0220730310 1872.4160 105 -552.0272047145 0.277E-03 0.5376627980 0.0220835925 1889.6135 107 -552.0271796251 0.273E-03 0.5375361462 0.0220780845 1896.3067 110 -552.0271995009 0.272E-03 0.5376886438 0.0220803171 1923.1000 113 -552.0271729474 0.266E-03 0.5374802203 0.0220788460 1926.6867 114 -552.0271782186 0.264E-03 0.5375384220 0.0220787829 1947.1436 115 -552.0271990826 0.262E-03 0.5376109398 0.0220842627 1964.7486 120 -552.0272161581 0.256E-03 0.5377088624 0.0220865015 2005.5246 122 -552.0272058496 0.250E-03 0.5377581389 0.0220805699 2007.4040 123 -552.0272504706 0.252E-03 0.5380050229 0.0220895727 2018.0937 124 -552.0272358314 0.250E-03 0.5379153848 0.0220868978 2052.3966 136 -552.0271187780 0.234E-03 0.5372684904 0.0220645961 2062.4054 137 -552.0271140148 0.232E-03 0.5372750572 0.0220624738 2080.3503 139 -552.0271277014 0.229E-03 0.5373974696 0.0220632152 2105.6557 142 -552.0271487607 0.219E-03 0.5375337982 0.0220662930 2109.4551 143 -552.0272025093 0.224E-03 0.5377898127 0.0220779397 2137.8580 147 -552.0272082139 0.222E-03 0.5377455826 0.0220812810 2147.0228 148 -552.0272460657 0.224E-03 0.5379489355 0.0220881278 2161.6214 149 -552.0272205509 0.224E-03 0.5377826983 0.0220841004 2167.7204 152 -552.0272595364 0.225E-03 0.5380308693 0.0220903963 2202.1055 154 -552.0272774798 0.222E-03 0.5381281764 0.0220940033 2209.2770 157 -552.0272753879 0.220E-03 0.5380814961 0.0220942348 2228.1653 158 -552.0272930107 0.220E-03 0.5381888502 0.0220974928 2239.7802 159 -552.0272955345 0.218E-03 0.5382037205 0.0220982149 2252.5531 160 -552.0273218119 0.219E-03 0.5383395645 0.0221033751 2270.0091 163 -552.0273207841 0.215E-03 0.5383544428 0.0221025150 2297.2319 168 -552.0273292628 0.209E-03 0.5383953530 0.0221042344 2312.5792 169 -552.0273347192 0.208E-03 0.5383906716 0.0221063466 2335.4104 172 -552.0273272029 0.204E-03 0.5383528030 0.0221047193 2346.9754 174 -552.0273393114 0.203E-03 0.5384481000 0.0221062675 2357.8987 175 -552.0273255954 0.202E-03 0.5383573561 0.0221041544 2374.3043 179 -552.0273493655 0.197E-03 0.5383995531 0.0221121372 2385.6705 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 6.689869 GB ] [ VIRT MEM : 11.994785 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5876.664710 s ] [ CPU TIME: 409951.938469 s ] <<<<< .. * Number of generators 2620468 .. >>>>> [ RES MEM : 6.689869 GB ] [ VIRT MEM : 11.994785 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5876.670959 s ] [ CPU TIME: 409952.381056 s ] <<<<< .. * Number of selectors 2620468 * Number of comb teeth 100 * pt2_n_tasks_max 263 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8520582405859443 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.92088875 # PT2 -0.10646062 0.00019695 # rPT2 -0.10415747 0.00019269 # # E+PT2 -552.02734937 0.00019695 # E+rPT2 -552.02504622 0.00019269 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 6.912788110671405E-003 E = -551.920888746289 Variance = 0.538399553131625 PT norm = 0.148701503657800 PT2 = -0.106460619196369 rPT2 = -0.104157474823695 E+PT2 = -552.027349365485 +/- 1.969465225766374E-004 E+rPT2 = -552.025046221113 +/- 1.926858271324975E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.59118700351 Vee = 404.132886512975 Vecp = 0.000000000000000E+000 T = 551.836760801123 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1054 -552.02640658 -0.1076 -552.04615272 -0.1121 -552.04503836 -0.1204 -552.05046593 -0.1382 -552.04760292 -0.1685 -552.04589315 -0.2085 -552.04677039 =========== =================== * Number of unique beta determinants 549951 * Number of unique alpha determinants 581775 .. >>>>> [ RES MEM : 6.253143 GB ] [ VIRT MEM : 12.573963 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6043.491218 s ] [ CPU TIME: 421496.783241 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 72 * Memory(Gb) 8.671903222799301 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.9208887466 0.006913 0.304E-03 2 -551.9221794678 0.007348 0.107E-04 3 -551.9222004221 0.007372 0.275E-05 4 -551.9222031362 0.007383 0.155E-06 5 -551.9222035113 0.007384 0.224E-07 6 -551.9222035716 0.007388 0.627E-08 7 -551.9222035841 0.007391 0.123E-08 8 -551.9222035870 0.007392 0.198E-09 9 -551.9222035875 0.007392 0.431E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 10.779987 GB ] [ VIRT MEM : 18.275002 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7502.620788 s ] [ CPU TIME: 522574.690321 s ] <<<<< .. .. >>>>> [ RES MEM : 5.936394 GB ] [ VIRT MEM : 12.257408 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7503.114701 s ] [ CPU TIME: 522581.793008 s ] <<<<< .. * Energy of state 1 -551.9222035874953 * S^2 of state 1 0.7392304989745100E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 5.982502 GB ] [ VIRT MEM : 12.331150 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7571.972594 s ] [ CPU TIME: 523550.132612 s ] <<<<< .. * Number of generators 5240528 .. >>>>> [ RES MEM : 5.982502 GB ] [ VIRT MEM : 12.331150 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7571.984757 s ] [ CPU TIME: 523551.006611 s ] <<<<< .. * Number of selectors 5240528 * Number of comb teeth 100 * pt2_n_tasks_max 525 * PT2 Energy denominator -551.9222035874953 .. >>>>> [ RES MEM : 6.961105 GB ] [ VIRT MEM : 13.312939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7575.852625 s ] [ CPU TIME: 523756.479523 s ] <<<<< .. * Number of generators 5240528 .. >>>>> [ RES MEM : 6.961105 GB ] [ VIRT MEM : 13.312939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 7575.864206 s ] [ CPU TIME: 523756.491017 s ] <<<<< .. * Number of selectors 5240528 * Number of comb teeth 100 * pt2_n_tasks_max 525 * Number of tasks 5934171 * Number of fragmented tasks 16743 * Number of threads for PT2 72 * Memory (Gb) 27.47585442125797 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0279522425 0.163E-02 0.5333365302 0.0220390675 618.8412 4 -552.0269946567 0.156E-02 0.5285482664 0.0218408618 734.8444 5 -552.0271281222 0.118E-02 0.5295549062 0.0218399478 835.5110 6 -552.0277828050 0.116E-02 0.5335905405 0.0219388068 933.2725 7 -552.0280294135 0.100E-02 0.5358984530 0.0219452475 1001.0334 8 -552.0274219535 0.105E-02 0.5324842691 0.0218277964 1145.1936 9 -552.0275571448 0.934E-03 0.5332662427 0.0218502796 1215.7594 10 -552.0276329834 0.836E-03 0.5346564082 0.0218222543 1232.2129 11 -552.0275414316 0.760E-03 0.5346378742 0.0217913590 1242.8604 12 -552.0278529431 0.762E-03 0.5355729039 0.0218756937 1330.9451 13 -552.0280887996 0.734E-03 0.5371936166 0.0219111737 1396.4649 14 -552.0281863629 0.686E-03 0.5380563321 0.0219178769 1450.9935 15 -552.0281989446 0.637E-03 0.5384204848 0.0219116502 1571.4256 18 -552.0282860952 0.556E-03 0.5391873271 0.0219141534 1609.2149 19 -552.0281487962 0.544E-03 0.5381071553 0.0219016734 1739.5031 20 -552.0281862512 0.541E-03 0.5379195942 0.0219240166 1822.7381 22 -552.0277357633 0.622E-03 0.5358551105 0.0218258469 1838.1989 23 -552.0277011231 0.591E-03 0.5353088656 0.0218347668 1870.0129 24 -552.0278633431 0.589E-03 0.5361466566 0.0218673426 1930.5805 25 -552.0277189752 0.583E-03 0.5354978727 0.0218327664 2010.0159 27 -552.0276977583 0.556E-03 0.5354383855 0.0218313634 2136.4629 28 -552.0276977458 0.541E-03 0.5354204600 0.0218328482 2150.5723 29 -552.0276754128 0.522E-03 0.5352122679 0.0218332326 2220.2523 30 -552.0277518176 0.510E-03 0.5355789342 0.0218503417 2288.2409 31 -552.0277444316 0.494E-03 0.5357706142 0.0218410542 2295.1639 32 -552.0276409222 0.485E-03 0.5351744128 0.0218207095 2390.4797 33 -552.0278058448 0.499E-03 0.5361523015 0.0218495845 2406.1504 34 -552.0277318572 0.490E-03 0.5357546156 0.0218351394 2516.6200 35 -552.0278882297 0.497E-03 0.5365200029 0.0218691622 2542.9799 37 -552.0277248874 0.498E-03 0.5356911962 0.0218360930 2546.1636 38 -552.0278010932 0.491E-03 0.5361006405 0.0218488482 2562.2319 39 -552.0278548134 0.481E-03 0.5361192808 0.0218700102 2657.0979 41 -552.0277885126 0.489E-03 0.5356653873 0.0218612628 2724.4246 42 -552.0278356079 0.479E-03 0.5360209199 0.0218665521 2803.6757 43 -552.0277166329 0.483E-03 0.5353482102 0.0218462258 2852.7022 45 -552.0276417664 0.463E-03 0.5347211669 0.0218402567 2881.9339 46 -552.0277012545 0.457E-03 0.5351743897 0.0218483570 2900.2374 47 -552.0276823332 0.446E-03 0.5351252469 0.0218424771 2972.9577 49 -552.0276937787 0.429E-03 0.5350153293 0.0218506370 3040.9950 50 -552.0276970720 0.406E-03 0.5349227802 0.0218566407 3067.9648 51 -552.0276520292 0.400E-03 0.5347929061 0.0218440365 3072.9747 52 -552.0276674649 0.393E-03 0.5350186842 0.0218425558 3110.8061 54 -552.0276985191 0.366E-03 0.5350254247 0.0218545291 3147.7124 55 -552.0276537504 0.362E-03 0.5348837484 0.0218415834 3200.7851 56 -552.0276510190 0.356E-03 0.5349487038 0.0218395171 3207.2194 58 -552.0277474548 0.340E-03 0.5354303999 0.0218592981 3259.0342 60 -552.0277814458 0.344E-03 0.5356505287 0.0218648731 3270.0413 61 -552.0277097401 0.345E-03 0.5352449698 0.0218524934 3275.5597 62 -552.0277343225 0.341E-03 0.5353872285 0.0218571739 3343.8219 67 -552.0277979738 0.317E-03 0.5357626507 0.0218685258 3364.7590 68 -552.0278380447 0.315E-03 0.5359946585 0.0218763436 3416.3640 69 -552.0278478895 0.311E-03 0.5360011775 0.0218799896 3460.0560 71 -552.0278404399 0.333E-03 0.5360892154 0.0218739329 3480.2303 72 -552.0278074899 0.330E-03 0.5359363250 0.0218664776 3501.1335 73 -552.0278546910 0.329E-03 0.5361492863 0.0218773571 3516.1289 74 -552.0278151364 0.327E-03 0.5359758035 0.0218697611 3558.1445 75 -552.0277966089 0.323E-03 0.5358851006 0.0218653694 3561.4712 77 -552.0277591685 0.316E-03 0.5356952811 0.0218574813 3592.9844 78 -552.0277660530 0.301E-03 0.5356376530 0.0218629367 3674.4193 81 -552.0277361926 0.292E-03 0.5355197875 0.0218557771 3697.2613 82 -552.0277193166 0.288E-03 0.5353686200 0.0218546598 3733.3050 84 -552.0277469595 0.276E-03 0.5354232517 0.0218618639 3774.1130 85 -552.0277024366 0.276E-03 0.5351660279 0.0218537607 3778.2335 87 -552.0276753964 0.270E-03 0.5350132614 0.0218488838 3822.0380 88 -552.0276447217 0.269E-03 0.5348139026 0.0218442329 3830.0578 89 -552.0277034594 0.272E-03 0.5350622543 0.0218578237 3885.7405 91 -552.0277123713 0.267E-03 0.5349520672 0.0218651127 3924.4670 92 -552.0276927833 0.265E-03 0.5349030532 0.0218595746 3987.6372 97 -552.0274412987 0.280E-03 0.5332946825 0.0218221613 4044.0759 101 -552.0274259290 0.271E-03 0.5332852360 0.0218158782 4114.0965 103 -552.0273971395 0.269E-03 0.5330966917 0.0218120091 4146.0440 105 -552.0273753913 0.268E-03 0.5329547042 0.0218080256 4153.1099 109 -552.0273757955 0.261E-03 0.5329103473 0.0218094680 4210.8971 110 -552.0273628665 0.259E-03 0.5327909841 0.0218084592 4251.8603 113 -552.0273648150 0.257E-03 0.5327728481 0.0218097235 4273.3954 114 -552.0273914547 0.256E-03 0.5328787662 0.0218166391 4310.2215 117 -552.0273556165 0.250E-03 0.5327189575 0.0218083627 4346.3747 118 -552.0273609095 0.248E-03 0.5327507488 0.0218088784 4360.7365 119 -552.0273605400 0.246E-03 0.5327404057 0.0218088203 4382.3710 120 -552.0273368993 0.245E-03 0.5325544105 0.0218058244 4385.5999 123 -552.0273468508 0.245E-03 0.5326421187 0.0218067331 4477.2073 124 -552.0273385634 0.243E-03 0.5326492818 0.0218029275 4506.9523 134 -552.0274224002 0.232E-03 0.5331225801 0.0218180586 4544.5788 136 -552.0273972287 0.229E-03 0.5329353118 0.0218148810 4568.7949 137 -552.0273683362 0.229E-03 0.5327860803 0.0218093331 4587.9312 138 -552.0273694861 0.228E-03 0.5327882743 0.0218095730 4647.8233 142 -552.0273772477 0.219E-03 0.5329465144 0.0218065845 4662.1302 144 -552.0273572443 0.216E-03 0.5328090461 0.0218038137 4671.4903 145 -552.0273269875 0.217E-03 0.5326734446 0.0217970394 4685.4012 146 -552.0273378240 0.216E-03 0.5326978695 0.0218005768 4724.4624 148 -552.0273406712 0.211E-03 0.5327086066 0.0218014347 4736.1052 149 -552.0273534980 0.210E-03 0.5327881958 0.0218033691 4756.3261 150 -552.0273490785 0.209E-03 0.5327859865 0.0218017857 4775.3457 151 -552.0273302010 0.208E-03 0.5326760048 0.0217982395 4780.4397 152 -552.0273330844 0.207E-03 0.5326903238 0.0217986583 4804.3491 153 -552.0273152238 0.206E-03 0.5325608989 0.0217962660 4821.6766 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.415886 GB ] [ VIRT MEM : 13.666416 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12418.513844 s ] [ CPU TIME: 861112.491970 s ] <<<<< .. * Number of generators 5240528 .. >>>>> [ RES MEM : 8.415886 GB ] [ VIRT MEM : 13.666416 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12418.525594 s ] [ CPU TIME: 861112.503635 s ] <<<<< .. * Number of selectors 5240528 * Number of comb teeth 100 * pt2_n_tasks_max 525 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8538932531729670 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.92220359 # PT2 -0.10511164 0.00020630 # rPT2 -0.10286947 0.00020190 # # E+PT2 -552.02731522 0.00020630 # E+rPT2 -552.02507305 0.00020190 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 7.392304989745100E-003 E = -551.922203587495 Variance = 0.532560898854737 PT norm = 0.147635584992989 PT2 = -0.105111636271205 rPT2 = -0.102869466030823 E+PT2 = -552.027315223767 +/- 2.063021847930804E-004 E+rPT2 = -552.025073053526 +/- 2.019014863007135E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.59174516493 Vee = 404.129766586145 Vecp = 0.000000000000000E+000 T = 551.839124048169 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1042 -552.02721608 -0.1054 -552.02683004 -0.1076 -552.04012151 -0.1121 -552.04283733 -0.1204 -552.04893519 -0.1382 -552.04715916 -0.1685 -552.04576094 =========== =================== * Number of unique beta determinants 965572 * Number of unique alpha determinants 1008904 .. >>>>> [ RES MEM : 9.017071 GB ] [ VIRT MEM : 16.052765 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12963.220461 s ] [ CPU TIME: 898906.759726 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 72 * Memory(Gb) 16.88683358207345 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.9222035880 0.007392 0.321E-03 2 -551.9235863657 0.007948 0.111E-04 3 -551.9236086758 0.007994 0.302E-05 4 -551.9236114663 0.008018 0.106E-06 5 -551.9236117539 0.008028 0.144E-07 6 -551.9236117867 0.008035 0.423E-08 7 -551.9236117948 0.008041 0.839E-09 8 -551.9236117969 0.008044 0.145E-09 9 -551.9236117973 0.008045 0.234E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 18.511311 GB ] [ VIRT MEM : 27.896023 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17784.228639 s ] [ CPU TIME: 1233469.543220 s ] <<<<< .. .. >>>>> [ RES MEM : 8.823925 GB ] [ VIRT MEM : 15.862804 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17785.174815 s ] [ CPU TIME: 1233477.035172 s ] <<<<< .. * Energy of state 1 -551.9236117972656 * S^2 of state 1 0.8045274754328070E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.036312 GB ] [ VIRT MEM : 14.189243 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17920.320878 s ] [ CPU TIME: 1235255.516225 s ] <<<<< .. * Number of generators 10479004 .. >>>>> [ RES MEM : 8.036312 GB ] [ VIRT MEM : 14.189243 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17920.343959 s ] [ CPU TIME: 1235257.174318 s ] <<<<< .. * Number of selectors 10479004 * Number of comb teeth 100 * pt2_n_tasks_max 950 * PT2 Energy denominator -551.9236117972656 .. >>>>> [ RES MEM : 9.931404 GB ] [ VIRT MEM : 16.087528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17927.710312 s ] [ CPU TIME: 1235598.407659 s ] <<<<< .. * Number of generators 10479004 .. >>>>> [ RES MEM : 9.931404 GB ] [ VIRT MEM : 16.087528 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17927.732363 s ] [ CPU TIME: 1235598.429596 s ] <<<<< .. * Number of selectors 10479004 * Number of comb teeth 100 * pt2_n_tasks_max 950 * Number of tasks 11594029 * Number of fragmented tasks 16845 * Number of threads for PT2 72 * Memory (Gb) 28.02398216381669 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0276366208 0.168E-02 0.5265084413 0.0215926451 1389.8819 4 -552.0278870997 0.113E-02 0.5287086621 0.0215998836 1676.6911 5 -552.0270487943 0.124E-02 0.5253881651 0.0213874826 1965.8936 6 -552.0273928952 0.114E-02 0.5274529773 0.0214499143 2250.4638 7 -552.0267604411 0.116E-02 0.5243692587 0.0213224681 2432.7984 8 -552.0267565879 0.981E-03 0.5247069714 0.0212913468 2704.6956 9 -552.0263303679 0.937E-03 0.5215606341 0.0212404607 2932.6329 10 -552.0261001879 0.868E-03 0.5205306439 0.0211917928 3040.2629 12 -552.0259674263 0.761E-03 0.5193910751 0.0211884721 3342.5060 13 -552.0259492701 0.694E-03 0.5184441880 0.0212242630 3374.4550 14 -552.0263011623 0.735E-03 0.5199726073 0.0213018045 3592.6321 15 -552.0260627482 0.725E-03 0.5186547375 0.0212606483 3800.4399 17 -552.0260495601 0.701E-03 0.5182284377 0.0212663286 3827.5809 18 -552.0259985101 0.662E-03 0.5183532805 0.0212410481 4000.3185 19 -552.0260849666 0.632E-03 0.5189671098 0.0212521885 4223.3439 20 -552.0260586249 0.581E-03 0.5188123838 0.0212540200 4486.4486 22 -552.0259158499 0.550E-03 0.5184933887 0.0212085478 4569.5473 23 -552.0259800081 0.522E-03 0.5189404513 0.0212174149 4640.6038 24 -552.0262741128 0.581E-03 0.5203384015 0.0212809873 4771.8977 25 -552.0264806482 0.595E-03 0.5216382971 0.0213112423 4863.6750 27 -552.0264058873 0.557E-03 0.5215113238 0.0212933394 5129.7518 28 -552.0264594244 0.539E-03 0.5219585384 0.0212985773 5362.2320 29 -552.0265012158 0.512E-03 0.5219407080 0.0213165236 5444.1885 30 -552.0267303185 0.546E-03 0.5230791980 0.0213609639 5704.7816 32 -552.0267185459 0.515E-03 0.5229990585 0.0213638927 5885.2903 33 -552.0268349599 0.509E-03 0.5236159329 0.0213851605 5969.0200 34 -552.0268233484 0.494E-03 0.5234374847 0.0213872923 6212.1251 35 -552.0268023117 0.480E-03 0.5232038433 0.0213877927 6301.6660 36 -552.0268454564 0.475E-03 0.5232417475 0.0214015917 6340.3559 37 -552.0268448819 0.462E-03 0.5231587083 0.0214035928 6384.8783 38 -552.0268506608 0.450E-03 0.5229948958 0.0214110246 6394.6799 39 -552.0268596573 0.438E-03 0.5227536332 0.0214240278 6441.9422 40 -552.0268739824 0.427E-03 0.5228963304 0.0214239489 6552.0450 41 -552.0271226251 0.439E-03 0.5242548639 0.0214693464 6690.5924 42 -552.0271823814 0.433E-03 0.5247527796 0.0214750327 6836.3621 43 -552.0272888495 0.436E-03 0.5253289303 0.0214942048 6987.0359 44 -552.0273861897 0.437E-03 0.5256590129 0.0215197086 6996.6741 45 -552.0274143040 0.423E-03 0.5258538386 0.0215235428 7018.7560 46 -552.0275259927 0.429E-03 0.5263851314 0.0215499428 7110.6469 47 -552.0274827038 0.422E-03 0.5260849619 0.0215443862 7262.7649 48 -552.0275841024 0.431E-03 0.5266916754 0.0215602986 7374.7019 50 -552.0276992016 0.423E-03 0.5273164608 0.0215820748 7482.4638 51 -552.0276134016 0.416E-03 0.5270495491 0.0215593285 7626.9191 53 -552.0275091107 0.406E-03 0.5265393129 0.0215358645 7650.4150 54 -552.0275171540 0.406E-03 0.5265521692 0.0215380130 7702.6448 55 -552.0275339672 0.399E-03 0.5266910585 0.0215383058 7824.4626 56 -552.0275039060 0.393E-03 0.5265817265 0.0215311735 7850.9856 58 -552.0275808167 0.384E-03 0.5269908157 0.0215470238 7961.9139 60 -552.0276913980 0.375E-03 0.5274507399 0.0215730108 8004.0719 61 -552.0276826486 0.369E-03 0.5275418207 0.0215669324 8029.0939 62 -552.0276477094 0.365E-03 0.5273240821 0.0215616962 8125.0739 65 -552.0277364917 0.367E-03 0.5277721115 0.0215787963 8159.7725 67 -552.0277893206 0.357E-03 0.5280966539 0.0215873874 8293.3950 68 -552.0277613155 0.353E-03 0.5280894373 0.0215774849 8384.2107 69 -552.0277644196 0.348E-03 0.5282293516 0.0215730216 8386.1497 71 -552.0277764799 0.339E-03 0.5285357110 0.0215690052 8474.4259 72 -552.0277600182 0.334E-03 0.5284832901 0.0215653665 8490.1070 73 -552.0277365493 0.331E-03 0.5282440616 0.0215656847 8512.5970 74 -552.0277101708 0.327E-03 0.5280891727 0.0215611019 8573.1521 75 -552.0276495793 0.328E-03 0.5277370453 0.0215498490 8667.0939 76 -552.0276449263 0.324E-03 0.5276895226 0.0215493467 8704.2801 77 -552.0276344823 0.320E-03 0.5275907004 0.0215480855 8782.0932 78 -552.0276703765 0.310E-03 0.5277658764 0.0215551440 8795.2264 79 -552.0276646276 0.306E-03 0.5277273962 0.0215540338 8812.9809 80 -552.0276231793 0.305E-03 0.5275227454 0.0215447400 8966.9561 82 -552.0275993683 0.299E-03 0.5274496262 0.0215377896 9002.9719 84 -552.0275542455 0.296E-03 0.5271189322 0.0215330345 9048.8537 85 -552.0275219112 0.294E-03 0.5269334958 0.0215267634 9056.0019 86 -552.0275755271 0.295E-03 0.5271571420 0.0215386990 9184.5464 87 -552.0275485616 0.293E-03 0.5270239324 0.0215332173 9250.5296 91 -552.0275554402 0.286E-03 0.5269966208 0.0215365083 9402.1843 92 -552.0276041978 0.287E-03 0.5271864772 0.0215481296 9470.2177 93 -552.0276160891 0.293E-03 0.5271808907 0.0215536980 9475.3405 94 -552.0275500379 0.297E-03 0.5268318360 0.0215406400 9482.1609 95 -552.0275990091 0.298E-03 0.5270788668 0.0215515270 9524.9544 96 -552.0276611015 0.302E-03 0.5274118421 0.0215637449 9549.0113 97 -552.0276469371 0.299E-03 0.5274219534 0.0215581651 9624.8554 98 -552.0276383888 0.296E-03 0.5273279019 0.0215583129 9656.6070 100 -552.0276118072 0.291E-03 0.5271543482 0.0215537772 9658.4639 101 -552.0276853194 0.294E-03 0.5276217369 0.0215658765 9723.0310 103 -552.0276910746 0.292E-03 0.5276171754 0.0215679462 9757.4370 104 -552.0276762172 0.289E-03 0.5275171848 0.0215654706 9870.1790 107 -552.0276186608 0.284E-03 0.5271863088 0.0215557713 9915.8437 109 -552.0276816475 0.285E-03 0.5274105387 0.0215725405 9974.4096 110 -552.0276733361 0.282E-03 0.5273277490 0.0215729628 9984.0369 111 -552.0276255750 0.274E-03 0.5269682903 0.0215675471 10069.1754 113 -552.0276504556 0.279E-03 0.5270311199 0.0215750951 10207.3518 114 -552.0276765024 0.278E-03 0.5271022273 0.0215825031 10219.7709 117 -552.0276668738 0.271E-03 0.5271599067 0.0215765933 10226.9229 118 -552.0276740679 0.269E-03 0.5271900740 0.0215784038 10239.6937 119 -552.0276825313 0.267E-03 0.5271738892 0.0215821520 10342.6624 120 -552.0276655767 0.265E-03 0.5270919225 0.0215786521 10347.8034 122 -552.0276348615 0.263E-03 0.5269602112 0.0215721974 10396.5709 123 -552.0276512784 0.257E-03 0.5270071291 0.0215777422 10530.8716 126 -552.0276432650 0.251E-03 0.5269421492 0.0215763618 10544.9669 127 -552.0276335419 0.249E-03 0.5269352995 0.0215729310 10584.6344 128 -552.0276541139 0.248E-03 0.5270438828 0.0215764465 10607.2933 131 -552.0276725755 0.243E-03 0.5271809082 0.0215787718 10686.3303 132 -552.0276559382 0.241E-03 0.5270733708 0.0215768406 10725.2057 134 -552.0276744679 0.238E-03 0.5272136505 0.0215791842 10743.9570 135 -552.0276612171 0.236E-03 0.5271926208 0.0215749616 10764.6440 136 -552.0276811976 0.235E-03 0.5273229698 0.0215777636 10802.2550 137 -552.0276828595 0.234E-03 0.5272980974 0.0215792507 10824.3489 138 -552.0276918203 0.232E-03 0.5273337110 0.0215816285 10838.6513 139 -552.0276943819 0.231E-03 0.5273397068 0.0215819649 10853.7459 140 -552.0277128195 0.230E-03 0.5274482123 0.0215854458 10887.9928 142 -552.0276565107 0.229E-03 0.5272582759 0.0215701711 10923.4839 143 -552.0276384393 0.228E-03 0.5271393600 0.0215678579 10941.5916 144 -552.0276588716 0.227E-03 0.5272091927 0.0215733358 10995.3919 146 -552.0276593574 0.224E-03 0.5272227752 0.0215729972 11052.6086 147 -552.0276251559 0.225E-03 0.5270040674 0.0215674938 11067.1996 148 -552.0276308618 0.221E-03 0.5270878737 0.0215665871 11068.9029 149 -552.0276213674 0.220E-03 0.5269954561 0.0215660384 11122.6096 150 -552.0276228150 0.218E-03 0.5270147870 0.0215657324 11143.1763 151 -552.0275855013 0.220E-03 0.5268339360 0.0215581225 11152.3142 152 -552.0275914793 0.219E-03 0.5268342396 0.0215604510 11235.6862 153 -552.0275890068 0.217E-03 0.5268502144 0.0215591571 11266.6146 154 -552.0276037647 0.216E-03 0.5269530213 0.0215612189 11282.6209 155 -552.0275964847 0.214E-03 0.5269202582 0.0215596535 11350.0259 156 -552.0276137719 0.213E-03 0.5270253364 0.0215625297 11378.1364 157 -552.0276000721 0.212E-03 0.5269641472 0.0215592984 11419.1660 158 -552.0276122698 0.211E-03 0.5270432336 0.0215611122 11436.3585 159 -552.0276418966 0.212E-03 0.5272436492 0.0215651857 11438.8561 160 -552.0276588328 0.211E-03 0.5273511316 0.0215679331 11476.7355 163 -552.0276738993 0.208E-03 0.5275265082 0.0215672087 11554.9150 164 -552.0276860463 0.207E-03 0.5276026306 0.0215694210 11586.3584 168 -552.0277541074 0.201E-03 0.5281084347 0.0215771450 11588.7485 169 -552.0277367065 0.201E-03 0.5279979293 0.0215742363 11616.8592 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.353943 GB ] [ VIRT MEM : 17.579639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29587.196010 s ] [ CPU TIME: 2057946.434216 s ] <<<<< .. * Number of generators 10479004 .. >>>>> [ RES MEM : 12.353943 GB ] [ VIRT MEM : 17.579639 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29587.218046 s ] [ CPU TIME: 2057946.456138 s ] <<<<< .. * Number of selectors 10479004 * Number of comb teeth 100 * pt2_n_tasks_max 950 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8553288429693744 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.92361180 # PT2 -0.10412491 0.00020076 # rPT2 -0.10192594 0.00019652 # # E+PT2 -552.02773671 0.00020076 # E+rPT2 -552.02553773 0.00019652 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 8.045274754328070E-003 E = -551.923611797266 Variance = 0.527997929336352 PT norm = 0.146881708566390 PT2 = -0.104124909281173 rPT2 = -0.101925935071678 E+PT2 = -552.027736706547 +/- 2.007578706373757E-004 E+rPT2 = -552.025537732337 +/- 1.965181418065671E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.59184502148 Vee = 404.126181897170 Vecp = 0.000000000000000E+000 T = 551.841400383921 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1029 -552.07573515 -0.1042 -552.04669167 -0.1054 -552.03830900 -0.1076 -552.04284710 -0.1121 -552.04364703 -0.1204 -552.04872963 -0.1382 -552.04717514 =========== =================== * Number of unique beta determinants 1651246 * Number of unique alpha determinants 1710965 .. >>>>> [ RES MEM : 13.492935 GB ] [ VIRT MEM : 21.724510 GB ] <<<<< .. .. >>>>> [ WALL TIME: 31694.454274 s ] [ CPU TIME: 2203342.236451 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20971520 * Number of threads for diagonalization 72 * Memory(Gb) 32.86708074063063 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.9236117977 0.008045 0.444E-03 2 -551.9255641049 0.008879 0.183E-04 3 -551.9255954528 0.008912 0.461E-05 4 -551.9255999173 0.008927 0.122E-06 5 -551.9256002845 0.008923 0.277E-07 6 -551.9256003326 0.008920 0.610E-08 7 -551.9256003488 0.008917 0.156E-08 8 -551.9256003533 0.008916 0.284E-09 9 -551.9256003539 0.008916 0.428E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 32.857674 GB ] [ VIRT MEM : 45.773350 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50550.469137 s ] [ CPU TIME: 3508394.610644 s ] <<<<< .. .. >>>>> [ RES MEM : 13.326565 GB ] [ VIRT MEM : 21.552139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50552.377368 s ] [ CPU TIME: 3508402.471910 s ] <<<<< .. * Energy of state 1 -551.9256003539376 * S^2 of state 1 0.8915654531209578E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.841282 GB ] [ VIRT MEM : 18.075943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50829.617391 s ] [ CPU TIME: 3511882.527276 s ] <<<<< .. * Number of generators 20956538 .. >>>>> [ RES MEM : 12.841282 GB ] [ VIRT MEM : 18.075943 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50829.662941 s ] [ CPU TIME: 3511885.799459 s ] <<<<< .. * Number of selectors 20956538 * Number of comb teeth 100 * pt2_n_tasks_max 950 * PT2 Energy denominator -551.9256003539376 .. >>>>> [ RES MEM : 16.438103 GB ] [ VIRT MEM : 21.673443 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50845.745668 s ] [ CPU TIME: 3512588.498147 s ] <<<<< .. * Number of generators 20956538 .. >>>>> [ RES MEM : 16.438103 GB ] [ VIRT MEM : 21.673443 GB ] <<<<< .. .. >>>>> [ WALL TIME: 50845.789148 s ] [ CPU TIME: 3512588.541463 s ] <<<<< .. * Number of selectors 20956538 * Number of comb teeth 100 * pt2_n_tasks_max 950 * Number of tasks 22076941 * Number of fragmented tasks 16967 * Number of threads for PT2 72 * Memory (Gb) 29.08899375520647 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0257912697 0.190E-02 0.5078055131 0.0207411092 2509.7940 4 -552.0269401605 0.187E-02 0.5151813509 0.0209202287 3010.1519 5 -552.0266762485 0.144E-02 0.5148580289 0.0208329509 3384.8309 6 -552.0265360337 0.116E-02 0.5136966511 0.0208265361 3968.4743 7 -552.0268435814 0.103E-02 0.5160494583 0.0208595067 4346.4878 8 -552.0268682854 0.888E-03 0.5161734188 0.0208628234 4850.3151 9 -552.0266984881 0.782E-03 0.5146265032 0.0208610817 5310.4192 10 -552.0269264900 0.735E-03 0.5147436988 0.0209513119 5506.2679 12 -552.0275194173 0.733E-03 0.5185999055 0.0210338520 5910.2339 13 -552.0275752214 0.699E-03 0.5189089758 0.0210477657 6132.8890 14 -552.0274164878 0.666E-03 0.5180179102 0.0210160161 6569.4652 15 -552.0274815369 0.623E-03 0.5186173432 0.0210286873 6826.4518 16 -552.0274064024 0.587E-03 0.5176091918 0.0210372926 7004.5486 18 -552.0275083020 0.500E-03 0.5187279580 0.0210265573 7192.0728 19 -552.0276049628 0.483E-03 0.5189531221 0.0210567509 7673.5727 20 -552.0275818015 0.458E-03 0.5182778864 0.0210761547 8067.2504 21 -552.0275699917 0.413E-03 0.5178537220 0.0210928195 8071.6594 22 -552.0276049041 0.395E-03 0.5181683786 0.0210943011 8358.1391 24 -552.0274636410 0.395E-03 0.5172782070 0.0210729308 8659.5657 25 -552.0275496108 0.389E-03 0.5178307778 0.0210863206 8914.0962 27 -552.0275495656 0.372E-03 0.5183315948 0.0210722025 9267.8565 28 -552.0275287701 0.359E-03 0.5179536741 0.0210765481 9656.8101 29 -552.0274885872 0.349E-03 0.5179760613 0.0210616499 9983.4519 30 -552.0275570600 0.343E-03 0.5185229373 0.0210700228 10367.1871 31 -552.0275783438 0.333E-03 0.5188378174 0.0210679129 10392.7019 32 -552.0275916419 0.322E-03 0.5187998944 0.0210725493 10814.1587 33 -552.0275258468 0.320E-03 0.5183913475 0.0210614008 11011.6174 34 -552.0275246368 0.311E-03 0.5181745622 0.0210707853 11294.4566 35 -552.0275309701 0.302E-03 0.5181626129 0.0210730032 11439.2409 36 -552.0275364230 0.294E-03 0.5181993614 0.0210751005 11658.9099 38 -552.0276947518 0.302E-03 0.5189126394 0.0211109056 11742.6211 39 -552.0276765585 0.295E-03 0.5189915907 0.0211004319 11891.8338 40 -552.0276964981 0.288E-03 0.5189718926 0.0211087057 12143.9589 41 -552.0275227258 0.319E-03 0.5180475892 0.0210738020 12362.7289 42 -552.0274988701 0.312E-03 0.5179612011 0.0210659368 12607.0920 43 -552.0275573302 0.310E-03 0.5183034784 0.0210757552 12955.4759 46 -552.0276319482 0.284E-03 0.5187306600 0.0210880307 13128.4240 47 -552.0276498268 0.279E-03 0.5188772087 0.0210894596 13359.7595 48 -552.0276809379 0.282E-03 0.5189732801 0.0210994095 13429.6251 49 -552.0277082603 0.278E-03 0.5192663270 0.0210989311 13586.0180 50 -552.0277650299 0.278E-03 0.5194595861 0.0211138677 13796.8399 51 -552.0276984279 0.263E-03 0.5189672961 0.0211067066 13936.6730 53 -552.0276826498 0.253E-03 0.5188163286 0.0211049244 13949.5769 54 -552.0276311171 0.253E-03 0.5184761300 0.0210976233 14216.5974 56 -552.0275850658 0.251E-03 0.5184188342 0.0210813958 14233.1372 57 -552.0275647546 0.248E-03 0.5184122548 0.0210744911 14242.9870 58 -552.0274857875 0.256E-03 0.5179529926 0.0210607890 14425.6561 60 -552.0273849784 0.261E-03 0.5172143266 0.0210494579 14527.7107 61 -552.0273775947 0.257E-03 0.5172193699 0.0210476926 14616.0341 63 -552.0274407176 0.257E-03 0.5174948294 0.0210622581 14862.3790 64 -552.0274379362 0.253E-03 0.5174860899 0.0210609748 14986.1030 67 -552.0274361930 0.238E-03 0.5174289100 0.0210631993 15046.8690 68 -552.0274495050 0.235E-03 0.5175406286 0.0210637952 15225.8839 70 -552.0275152950 0.233E-03 0.5177681457 0.0210796406 15336.2704 72 -552.0274038339 0.237E-03 0.5171825295 0.0210574825 15403.2000 73 -552.0274034072 0.234E-03 0.5171627938 0.0210578550 15439.6119 74 -552.0274345875 0.233E-03 0.5173573846 0.0210628650 15671.0740 76 -552.0274253006 0.236E-03 0.5173501285 0.0210598116 15890.2780 77 -552.0274197649 0.233E-03 0.5173505907 0.0210578087 15897.2200 78 -552.0273713385 0.233E-03 0.5169584567 0.0210539185 16001.6810 80 -552.0274036417 0.228E-03 0.5172064884 0.0210581735 16214.1649 82 -552.0273759440 0.224E-03 0.5169882381 0.0210557391 16361.9419 83 -552.0273893423 0.221E-03 0.5170473442 0.0210584328 16422.8570 85 -552.0273156072 0.215E-03 0.5166611352 0.0210441972 16600.3670 87 -552.0273637565 0.214E-03 0.5169651587 0.0210519675 16754.7655 89 -552.0274130834 0.217E-03 0.5171555068 0.0210648217 16843.5580 91 -552.0274455727 0.217E-03 0.5174693018 0.0210665183 17070.2140 93 -552.0273708644 0.219E-03 0.5170629682 0.0210518671 17255.6720 94 -552.0273701539 0.212E-03 0.5170512167 0.0210523053 17339.7760 97 -552.0273300082 0.211E-03 0.5168849435 0.0210431874 17386.3559 98 -552.0273201320 0.209E-03 0.5168043137 0.0210428063 17548.9842 100 -552.0273523746 0.211E-03 0.5170071214 0.0210479740 17660.3860 101 -552.0273730858 0.211E-03 0.5172596367 0.0210469305 17699.4759 103 -552.0273777196 0.219E-03 0.5172430855 0.0210497504 17805.7840 105 -552.0274360023 0.218E-03 0.5175287091 0.0210618509 17870.4849 106 -552.0274424095 0.216E-03 0.5175906725 0.0210621602 17981.4030 109 -552.0274039501 0.215E-03 0.5174234556 0.0210532398 18111.5240 110 -552.0274044139 0.213E-03 0.5174558034 0.0210523606 18255.6970 112 -552.0273888344 0.211E-03 0.5173516708 0.0210496451 18281.1942 114 -552.0274409515 0.216E-03 0.5175891786 0.0210622105 18446.5260 115 -552.0274264424 0.215E-03 0.5174465215 0.0210617892 18463.8050 116 -552.0273996898 0.214E-03 0.5173248348 0.0210556023 18549.5870 117 -552.0273809647 0.213E-03 0.5172153439 0.0210520877 18620.6570 118 -552.0273775886 0.212E-03 0.5172194940 0.0210506001 18655.6125 119 -552.0273969839 0.211E-03 0.5172692602 0.0210561136 18763.1354 121 -552.0274096091 0.210E-03 0.5174110285 0.0210563307 18924.9281 123 -552.0274479640 0.210E-03 0.5176287901 0.0210633053 18935.9062 124 -552.0274026740 0.209E-03 0.5173038768 0.0210573129 19020.5023 125 -552.0273825497 0.209E-03 0.5171915480 0.0210534570 19105.5550 126 -552.0273580925 0.208E-03 0.5170377976 0.0210494645 19216.2009 127 -552.0273600070 0.207E-03 0.5170255695 0.0210504570 19223.9600 128 -552.0273555689 0.205E-03 0.5170068950 0.0210494490 19323.5399 131 -552.0273450262 0.201E-03 0.5170235746 0.0210450468 19392.8579 132 -552.0273477450 0.199E-03 0.5170442487 0.0210452165 19452.7971 135 -552.0273388600 0.198E-03 0.5169691319 0.0210438729 19474.7826 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.811554 GB ] [ VIRT MEM : 23.358006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 70396.452742 s ] [ CPU TIME: 4905847.547086 s ] <<<<< .. * Number of generators 20956538 .. >>>>> [ RES MEM : 17.811554 GB ] [ VIRT MEM : 23.358006 GB ] <<<<< .. .. >>>>> [ WALL TIME: 70396.497052 s ] [ CPU TIME: 4905847.590665 s ] <<<<< .. * Number of selectors 20956538 * Number of comb teeth 100 * pt2_n_tasks_max 950 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8585116994384473 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.92560035 # PT2 -0.10173851 0.00019801 # rPT2 -0.09964166 0.00019393 # # E+PT2 -552.02733886 0.00019801 # E+rPT2 -552.02524201 0.00019393 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 8.915654531209578E-003 E = -551.925600353938 Variance = 0.516969131945910 PT norm = 0.145065064219184 PT2 = -0.101738506047793 rPT2 = -9.964165963126032E-002 E+PT2 = -552.027338859985 +/- 1.980083381768440E-004 E+rPT2 = -552.025242013569 +/- 1.939273555629004E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.59217035096 Vee = 404.121330169745 Vecp = 0.000000000000000E+000 T = 551.844588884155 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1019 -552.01234256 -0.1029 -552.02717734 -0.1042 -552.03067444 -0.1054 -552.03097866 -0.1076 -552.03652958 -0.1121 -552.04022589 -0.1204 -552.04650155 =========== =================== * Number of unique beta determinants 2769799 * Number of unique alpha determinants 2837610 .. >>>>> [ RES MEM : 23.741192 GB ] [ VIRT MEM : 34.017242 GB ] <<<<< .. .. >>>>> [ WALL TIME: 79109.230568 s ] [ CPU TIME: 5499159.674361 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41938486 * Number of threads for diagonalization 72 * Memory(Gb) 64.00182540342212 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.9255999489 0.008916 0.715E-03 2 -551.9286934954 0.010116 0.422E-04 3 -551.9287551979 0.010150 0.923E-05 4 -551.9287652584 0.010170 0.278E-06 5 -551.9287661341 0.010156 0.848E-07 6 -551.9287662812 0.010140 0.176E-07 7 -551.9287663289 0.010128 0.460E-08 8 -551.9287663406 0.010122 0.100E-08 9 -551.9287663430 0.010121 0.224E-09 10 -551.9287663435 0.010120 0.389E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 64.361443 GB ] [ VIRT MEM : 82.130783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165453.394217 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 23.428623 GB ] [ VIRT MEM : 33.698147 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165457.325859 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -551.9287663435483 * S^2 of state 1 0.1012003300073003E-01 * Saved determinants 41938486 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 22.311676 GB ] [ VIRT MEM : 27.700031 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165997.961213 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41894212 .. >>>>> [ RES MEM : 22.311676 GB ] [ VIRT MEM : 27.700031 GB ] <<<<< .. .. >>>>> [ WALL TIME: 165998.051878 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41894212 * Number of comb teeth 100 * pt2_n_tasks_max 950 * PT2 Energy denominator -551.9287663435483 .. >>>>> [ RES MEM : 29.809574 GB ] [ VIRT MEM : 35.201836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 166032.627345 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41894212 .. >>>>> [ RES MEM : 29.809574 GB ] [ VIRT MEM : 35.201836 GB ] <<<<< .. .. >>>>> [ WALL TIME: 166032.714329 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41894212 * Number of comb teeth 100 * pt2_n_tasks_max 950 * Number of tasks 43015575 * Number of fragmented tasks 17127 * Number of threads for PT2 72 * Memory (Gb) 31.21820655927062 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0270436320 0.215E-02 0.5021411364 0.0202610947 4293.5614 4 -552.0270298081 0.136E-02 0.5026486003 0.0202333805 5241.8422 5 -552.0271133284 0.103E-02 0.5020248332 0.0202851162 6084.9592 6 -552.0273198591 0.901E-03 0.5042715573 0.0202715699 7034.6029 7 -552.0275606132 0.795E-03 0.5048066007 0.0203528509 7736.7888 8 -552.0272462797 0.808E-03 0.5029196071 0.0202933824 8575.2451 9 -552.0274794895 0.768E-03 0.5048781622 0.0203059389 9467.2996 10 -552.0280298044 0.888E-03 0.5083424873 0.0203820366 9698.8385 11 -552.0278543627 0.821E-03 0.5074625770 0.0203524218 9877.9807 12 -552.0279900127 0.761E-03 0.5075477929 0.0204045404 10502.1357 13 -552.0280755420 0.707E-03 0.5070152606 0.0204601964 10841.1323 14 -552.0279804846 0.660E-03 0.5064107046 0.0204431935 11558.9647 15 -552.0280562772 0.619E-03 0.5069802939 0.0204495421 12117.3359 16 -552.0280926823 0.579E-03 0.5076532352 0.0204366700 12264.0247 17 -552.0280977100 0.552E-03 0.5076716888 0.0204359208 12596.7439 18 -552.0279727703 0.535E-03 0.5067876527 0.0204220084 12897.9792 19 -552.0276728367 0.590E-03 0.5050542876 0.0203722912 13596.7264 20 -552.0276582621 0.560E-03 0.5052340695 0.0203609544 14347.5520 21 -552.0276499671 0.555E-03 0.5048406046 0.0203750022 14592.6424 22 -552.0278843010 0.579E-03 0.5067523499 0.0203981883 14735.6358 23 -552.0278994035 0.553E-03 0.5068542828 0.0204007288 14923.7716 24 -552.0279740089 0.540E-03 0.5073433077 0.0204089620 15353.7629 25 -552.0281008476 0.533E-03 0.5079797945 0.0204354019 15663.2229 26 -552.0280401658 0.515E-03 0.5075682000 0.0204322278 15782.7355 27 -552.0279584263 0.503E-03 0.5069238581 0.0204218598 16463.4159 28 -552.0278718823 0.492E-03 0.5060707410 0.0204185380 17089.0519 29 -552.0277886141 0.459E-03 0.5055764516 0.0204022285 17705.6727 30 -552.0278659010 0.450E-03 0.5060516521 0.0204125685 18287.9223 31 -552.0277435295 0.453E-03 0.5051964575 0.0203986987 18420.7487 32 -552.0276986080 0.440E-03 0.5049238387 0.0203901460 19025.5460 33 -552.0277355284 0.435E-03 0.5051277795 0.0203963608 19283.8708 34 -552.0276955220 0.424E-03 0.5049141381 0.0203883805 19900.0973 35 -552.0277749653 0.419E-03 0.5053961876 0.0203997973 20072.9446 36 -552.0276967408 0.409E-03 0.5051515770 0.0203777642 20283.6081 37 -552.0277633332 0.404E-03 0.5056693882 0.0203886138 20524.6740 38 -552.0277635792 0.393E-03 0.5054927188 0.0203950328 20766.4732 40 -552.0277464625 0.379E-03 0.5053608336 0.0203930584 20960.2061 41 -552.0279385908 0.400E-03 0.5064578526 0.0204250900 21510.9499 42 -552.0279162903 0.391E-03 0.5064200493 0.0204185099 22046.1263 43 -552.0278777014 0.383E-03 0.5061343393 0.0204126282 22512.0740 44 -552.0277833109 0.386E-03 0.5055494367 0.0203973575 22761.5682 45 -552.0277489319 0.371E-03 0.5053143167 0.0203939821 22817.6772 46 -552.0277801997 0.364E-03 0.5053641751 0.0204068608 23016.2049 47 -552.0277818421 0.356E-03 0.5052837357 0.0204114082 23427.5322 48 -552.0277347638 0.347E-03 0.5050737885 0.0203986546 23658.1113 49 -552.0277307602 0.340E-03 0.5051434600 0.0203951433 23747.9837 50 -552.0277472023 0.334E-03 0.5051771343 0.0203993826 24083.2172 51 -552.0278930970 0.351E-03 0.5059615595 0.0204259979 24459.1489 52 -552.0278830428 0.344E-03 0.5059940938 0.0204208772 24497.3899 53 -552.0278566693 0.338E-03 0.5058019913 0.0204179058 24659.3982 54 -552.0279287369 0.330E-03 0.5061285055 0.0204337473 24809.6412 55 -552.0278848949 0.327E-03 0.5059829785 0.0204217174 24892.6756 56 -552.0278593117 0.322E-03 0.5058662488 0.0204156899 25234.9070 58 -552.0279019015 0.314E-03 0.5061292220 0.0204219291 25367.6884 59 -552.0279763836 0.309E-03 0.5065531934 0.0204351936 25596.8728 61 -552.0280340078 0.301E-03 0.5067671568 0.0204501459 25744.7581 62 -552.0280666828 0.298E-03 0.5068856153 0.0204582377 25867.4810 63 -552.0280573397 0.294E-03 0.5068367986 0.0204562769 26174.3162 64 -552.0281135082 0.294E-03 0.5071389728 0.0204659260 26348.0460 65 -552.0280495128 0.297E-03 0.5067386834 0.0204556991 26378.3358 67 -552.0281114930 0.294E-03 0.5069515740 0.0204711881 26614.1310 68 -552.0280893784 0.290E-03 0.5068975145 0.0204650728 26740.0079 69 -552.0281668868 0.296E-03 0.5072396618 0.0204826821 26844.9239 70 -552.0281489046 0.293E-03 0.5070629424 0.0204819684 26999.2805 71 -552.0280842957 0.296E-03 0.5069008873 0.0204616923 27153.4473 72 -552.0281708993 0.305E-03 0.5073357198 0.0204793269 27272.0016 73 -552.0282526336 0.311E-03 0.5079034822 0.0204905280 27510.2518 74 -552.0282584548 0.307E-03 0.5079869303 0.0204903801 27726.6355 75 -552.0282472195 0.303E-03 0.5078341024 0.0204911741 27908.8564 76 -552.0282318181 0.300E-03 0.5078865772 0.0204838669 27943.2689 77 -552.0282141736 0.296E-03 0.5077228483 0.0204830526 28068.1093 78 -552.0283234212 0.289E-03 0.5083913129 0.0205005122 28215.4251 79 -552.0283169693 0.285E-03 0.5084892188 0.0204952300 28422.9629 80 -552.0282625292 0.287E-03 0.5081387091 0.0204867276 28579.9541 81 -552.0282526122 0.284E-03 0.5081621855 0.0204822820 28873.2322 83 -552.0282684546 0.271E-03 0.5082237917 0.0204861510 29014.1900 85 -552.0282952430 0.266E-03 0.5083454327 0.0204920584 29175.1881 86 -552.0283116272 0.263E-03 0.5084355496 0.0204950273 29295.7890 87 -552.0283397440 0.261E-03 0.5086051269 0.0204992960 29550.6099 88 -552.0283044655 0.261E-03 0.5084825874 0.0204906785 29642.1229 89 -552.0282844724 0.259E-03 0.5083593067 0.0204869663 29654.8357 90 -552.0283063470 0.257E-03 0.5085584561 0.0204888388 29845.9190 91 -552.0282428239 0.262E-03 0.5082568992 0.0204753593 29979.3830 92 -552.0282576361 0.258E-03 0.5084023511 0.0204755917 30139.7812 93 -552.0282662338 0.255E-03 0.5084474558 0.0204773449 30272.0170 94 -552.0282423435 0.253E-03 0.5083107434 0.0204733238 30462.5624 95 -552.0281938748 0.255E-03 0.5080916345 0.0204627135 30472.6089 96 -552.0281734464 0.253E-03 0.5079960340 0.0204588529 30514.3885 97 -552.0281929096 0.252E-03 0.5081368351 0.0204614684 30672.8079 98 -552.0282002520 0.249E-03 0.5081772739 0.0204626544 30901.2330 100 -552.0282128935 0.246E-03 0.5081881299 0.0204662988 30939.6612 101 -552.0282011547 0.244E-03 0.5081385226 0.0204635623 31147.2047 103 -552.0282386414 0.245E-03 0.5083744038 0.0204692245 31210.9861 104 -552.0282251031 0.243E-03 0.5082625614 0.0204676031 31428.6569 105 -552.0282285537 0.240E-03 0.5083077491 0.0204670521 31652.7302 106 -552.0282474608 0.239E-03 0.5083815061 0.0204714960 31674.7750 107 -552.0282142323 0.239E-03 0.5081174741 0.0204679586 31891.2377 109 -552.0282237502 0.235E-03 0.5082335170 0.0204675657 32045.9102 111 -552.0281772545 0.234E-03 0.5079636464 0.0204592371 32123.5422 112 -552.0281574735 0.233E-03 0.5078771487 0.0204546371 32417.0673 114 -552.0281600293 0.229E-03 0.5077901573 0.0204583948 32509.7793 115 -552.0281810960 0.228E-03 0.5079062293 0.0204622827 32686.0532 116 -552.0281737499 0.226E-03 0.5078883851 0.0204600738 32758.9794 118 -552.0281724710 0.223E-03 0.5079526938 0.0204571738 32762.3079 119 -552.0281776769 0.221E-03 0.5079591143 0.0204583531 32875.1813 120 -552.0282037057 0.221E-03 0.5081297548 0.0204620550 33020.2592 121 -552.0281924917 0.219E-03 0.5080983257 0.0204590341 33144.4479 122 -552.0281809000 0.218E-03 0.5080481052 0.0204562026 33184.3141 123 -552.0281824592 0.216E-03 0.5079550091 0.0204600386 33373.2575 124 -552.0281744231 0.214E-03 0.5078803592 0.0204594185 33499.2851 125 -552.0281717397 0.212E-03 0.5078534965 0.0204592693 33610.4620 126 -552.0281812852 0.211E-03 0.5078805598 0.0204616862 33768.4021 127 -552.0281772422 0.209E-03 0.5078776610 0.0204603794 33791.2901 128 -552.0281714214 0.208E-03 0.5077908996 0.0204613522 33915.5046 129 -552.0281743021 0.206E-03 0.5078288486 0.0204608204 33947.9755 131 -552.0281928051 0.204E-03 0.5078863924 0.0204655253 34068.0091 132 -552.0282141218 0.203E-03 0.5079875845 0.0204699529 34090.8523 133 -552.0281934988 0.203E-03 0.5078295807 0.0204674741 34156.8852 134 -552.0281917259 0.202E-03 0.5079064017 0.0204639764 34243.7167 135 -552.0281543308 0.204E-03 0.5076994091 0.0204568712 34262.4513 136 -552.0281277390 0.204E-03 0.5075493595 0.0204519819 34390.8396 137 -552.0281281660 0.202E-03 0.5075377787 0.0204521486 34539.6791 138 -552.0281166932 0.201E-03 0.5074457551 0.0204510973 34607.6399 139 -552.0281246211 0.200E-03 0.5074531607 0.0204537545 34689.4404 141 -552.0281681417 0.200E-03 0.5076537319 0.0204628403 34748.6885 142 -552.0281425615 0.195E-03 0.5075156014 0.0204580214 34815.9432 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 29.887245 GB ] [ VIRT MEM : 35.620293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 201125.019111 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 41894212 .. >>>>> [ RES MEM : 29.887245 GB ] [ VIRT MEM : 35.620293 GB ] <<<<< .. .. >>>>> [ WALL TIME: 201125.112261 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 41894212 * Number of comb teeth 100 * pt2_n_tasks_max 950 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8618957178131542 Summary at N_det = 41938486 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.92876634 # PT2 -0.09937622 0.00019471 # rPT2 -0.09738394 0.00019081 # # E+PT2 -552.02814256 0.00019471 # E+rPT2 -552.02615028 0.00019081 # ============ ============================= N_det = 41938486 N_states = 1 * State 1 < S^2 > = 1.012003300073003E-002 E = -551.928766343548 Variance = 0.507515601372279 PT norm = 0.143031539935135 PT2 = -9.937621795551042E-002 rPT2 = -9.738393532111565E-002 E+PT2 = -552.028142561504 +/- 1.947125813574325E-004 E+rPT2 = -552.026150278869 +/- 1.908090066137221E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.59196589553 Vee = 404.113036937942 Vecp = 0.000000000000000E+000 T = 551.849511670918 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0996 -552.06532709 -0.1019 -552.03903086 -0.1029 -552.04084469 -0.1042 -552.03972229 -0.1054 -552.03803748 -0.1076 -552.03971145 -0.1121 -552.04121878 =========== =================== * Number of unique beta determinants 4264523 * Number of unique alpha determinants 4286302 .. >>>>> [ RES MEM : 44.342007 GB ] [ VIRT MEM : 57.028294 GB ] <<<<< .. .. >>>>> [ WALL TIME: 237243.453934 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 83777822 * Number of threads for diagonalization 72 * Memory(Gb) 123.7689538262784 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -551.9285033167 0.010324 0.151E-02 2 -551.9347443222 0.012012 0.138E-03 3 -551.9349137271 0.012083 0.234E-04 4 -551.9349433945 0.012126 0.119E-05 5 -551.9349467302 0.012080 0.321E-06 6 -551.9349473812 0.012048 0.709E-07 7 -551.9349475626 0.012025 0.170E-07 8 -551.9349476031 0.012019 0.337E-08 9 -551.9349476110 0.012016 0.681E-09 10 -551.9349476126 0.012016 0.108E-09 11 -551.9349476129 0.012016 0.213E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 129.006508 GB ] [ VIRT MEM : 152.906300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 625067.851480 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 43.492085 GB ] [ VIRT MEM : 56.155304 GB ] <<<<< .. .. >>>>> [ WALL TIME: 625077.031039 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -551.9349476128958 * S^2 of state 1 0.1201615351555385E-01 * Saved determinants 83777822 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 41.492374 GB ] [ VIRT MEM : 47.265911 GB ] <<<<< .. .. >>>>> [ WALL TIME: 626185.483895 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 83696508 .. >>>>> [ RES MEM : 41.492374 GB ] [ VIRT MEM : 47.265911 GB ] <<<<< .. .. >>>>> [ WALL TIME: 626185.662354 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 83696508 * Number of comb teeth 100 * pt2_n_tasks_max 950 * PT2 Energy denominator -551.9349476128958 .. >>>>> [ RES MEM : 55.841236 GB ] [ VIRT MEM : 61.618774 GB ] <<<<< .. .. >>>>> [ WALL TIME: 626267.534068 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 83696508 .. >>>>> [ RES MEM : 55.841236 GB ] [ VIRT MEM : 61.618774 GB ] <<<<< .. .. >>>>> [ WALL TIME: 626267.706761 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 83696508 * Number of comb teeth 100 * pt2_n_tasks_max 950 * Number of tasks 84828891 * Number of fragmented tasks 17507 * Number of threads for PT2 72 * Memory (Gb) 35.46760575905442 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -552.0262377755 0.150E-02 0.4674393715 0.0187784544 8107.8548 4 -552.0264414988 0.983E-03 0.4700002946 0.0187491816 9726.9904 5 -552.0274710233 0.133E-02 0.4759013524 0.0189375447 11450.6633 6 -552.0274780609 0.972E-03 0.4757323207 0.0189337385 13064.7941 7 -552.0281092372 0.105E-02 0.4795021302 0.0190417230 14622.3362 8 -552.0286069001 0.111E-02 0.4822905428 0.0191234008 16313.8484 9 -552.0283243938 0.104E-02 0.4809461369 0.0190581123 17778.4645 10 -552.0282020557 0.931E-03 0.4806656182 0.0190148122 18154.2884 11 -552.0281018585 0.846E-03 0.4799502487 0.0190065855 18578.6199 12 -552.0282937455 0.795E-03 0.4804095238 0.0190701432 19801.6220 13 -552.0284887174 0.770E-03 0.4807545912 0.0191338335 20512.6228 14 -552.0282162392 0.764E-03 0.4793772463 0.0190776119 21652.2959 15 -552.0281693722 0.712E-03 0.4790199135 0.0190751316 22806.3204 16 -552.0280929695 0.669E-03 0.4786135403 0.0190579093 22989.5829 17 -552.0281943046 0.619E-03 0.4795268366 0.0190653826 23277.8940 18 -552.0281019242 0.590E-03 0.4791460687 0.0190467778 24353.8106 19 -552.0282107687 0.569E-03 0.4799647315 0.0190663912 25609.6497 20 -552.0282952966 0.526E-03 0.4804486253 0.0190815567 26990.0959 21 -552.0281638803 0.517E-03 0.4796311804 0.0190606772 27197.2177 22 -552.0282984980 0.511E-03 0.4806425867 0.0190802079 27723.2795 23 -552.0282276354 0.514E-03 0.4805681189 0.0190603338 28147.3858 24 -552.0281806436 0.494E-03 0.4802903932 0.0190497206 28958.8774 25 -552.0281908850 0.474E-03 0.4805902974 0.0190451663 29465.3295 26 -552.0280596552 0.474E-03 0.4796568367 0.0190309980 29727.2183 27 -552.0279973662 0.460E-03 0.4792154767 0.0190230437 31014.0467 28 -552.0281271920 0.443E-03 0.4797438115 0.0190556178 32260.6611 29 -552.0280575102 0.433E-03 0.4792727637 0.0190460376 33333.0875 30 -552.0281705802 0.434E-03 0.4799065275 0.0190644336 34351.6519 31 -552.0279942660 0.455E-03 0.4789323450 0.0190318590 34640.7594 32 -552.0278807112 0.447E-03 0.4781013613 0.0190178714 35657.6945 33 -552.0281504207 0.511E-03 0.4793892401 0.0190746834 36504.7697 34 -552.0280213879 0.513E-03 0.4787238013 0.0190505450 37319.4707 35 -552.0281360415 0.508E-03 0.4791470770 0.0190816707 37984.3153 36 -552.0281777113 0.495E-03 0.4794180704 0.0190866783 38318.1892 37 -552.0282036014 0.482E-03 0.4793597088 0.0190973890 38571.8860 38 -552.0282398336 0.471E-03 0.4795158061 0.0191058036 38770.2816 39 -552.0282959777 0.462E-03 0.4798463638 0.0191151281 39100.6540 40 -552.0284147021 0.483E-03 0.4803081900 0.0191451734 39708.3874 41 -552.0285618385 0.493E-03 0.4811275969 0.0191700999 40614.3983 42 -552.0286920069 0.499E-03 0.4818948523 0.0191905284 41529.7554 43 -552.0286918724 0.487E-03 0.4817537633 0.0191950500 42630.2907 44 -552.0288208012 0.473E-03 0.4821402225 0.0192303903 42976.4793 45 -552.0288911151 0.468E-03 0.4826790421 0.0192369752 43169.9076 46 -552.0287118052 0.487E-03 0.4815436688 0.0192107635 43314.0127 47 -552.0286331437 0.483E-03 0.4812062653 0.0191930505 44329.1185 48 -552.0285802593 0.475E-03 0.4809139510 0.0191828120 44622.8075 49 -552.0284621310 0.469E-03 0.4804236105 0.0191534314 44987.0370 50 -552.0284913417 0.460E-03 0.4806422534 0.0191569533 45620.8871 51 -552.0284358919 0.454E-03 0.4803384654 0.0191463549 46083.6306 52 -552.0283687723 0.445E-03 0.4799526117 0.0191351935 46423.4197 53 -552.0283691855 0.437E-03 0.4799506304 0.0191357340 46786.0684 54 -552.0283567809 0.429E-03 0.4798190017 0.0191354765 47033.3326 55 -552.0283456559 0.421E-03 0.4796787106 0.0191359530 47291.5572 56 -552.0283227363 0.414E-03 0.4795343386 0.0191317403 47475.6038 57 -552.0282727251 0.412E-03 0.4793166132 0.0191199074 47624.6799 58 -552.0283005747 0.405E-03 0.4794479397 0.0191255055 47958.3130 59 -552.0283991963 0.410E-03 0.4799861949 0.0191435614 48254.5069 61 -552.0284491517 0.405E-03 0.4802153766 0.0191548937 48641.0631 62 -552.0284428868 0.399E-03 0.4801567601 0.0191543687 48829.2066 63 -552.0284667853 0.393E-03 0.4802022668 0.0191623380 49414.0215 64 -552.0285020339 0.378E-03 0.4804041322 0.0191677661 49654.2689 66 -552.0285987199 0.373E-03 0.4807478640 0.0191939266 49667.9425 67 -552.0286157949 0.368E-03 0.4807759615 0.0191990107 49980.1482 68 -552.0285719088 0.365E-03 0.4805305685 0.0191906079 50269.6805 69 -552.0286362687 0.365E-03 0.4809190916 0.0192018504 50608.5655 70 -552.0286212527 0.360E-03 0.4808301842 0.0192002206 50840.6266 71 -552.0285611703 0.360E-03 0.4804455170 0.0191913041 51165.5856 72 -552.0285655938 0.355E-03 0.4804613430 0.0191923440 51366.2230 73 -552.0286229176 0.355E-03 0.4807627958 0.0192029459 51443.4354 74 -552.0285986905 0.351E-03 0.4807268625 0.0191951823 52050.3577 75 -552.0285897007 0.346E-03 0.4806273958 0.0191949810 52205.5234 76 -552.0286496879 0.347E-03 0.4809942174 0.0192053252 52465.0036 77 -552.0286997912 0.336E-03 0.4813364861 0.0192112788 52796.4050 78 -552.0287191763 0.333E-03 0.4814322629 0.0192150550 53124.1520 79 -552.0286931504 0.329E-03 0.4813308289 0.0192089216 53359.7386 80 -552.0287349533 0.328E-03 0.4816098748 0.0192156356 53824.0499 81 -552.0286490774 0.335E-03 0.4811714569 0.0191983993 54005.7092 82 -552.0286120259 0.333E-03 0.4809336528 0.0191920608 54359.6136 83 -552.0285948309 0.333E-03 0.4808050252 0.0191909585 54670.9697 84 -552.0286166719 0.330E-03 0.4808884665 0.0191957996 54733.5535 85 -552.0286401624 0.327E-03 0.4810423628 0.0191991937 54966.8490 86 -552.0286696354 0.324E-03 0.4812468496 0.0192030767 55264.6669 87 -552.0287460458 0.329E-03 0.4815907435 0.0192202354 55600.4698 88 -552.0287622695 0.326E-03 0.4816970575 0.0192225018 55741.4196 89 -552.0287231713 0.325E-03 0.4814898536 0.0192147330 55865.6357 90 -552.0287786878 0.326E-03 0.4818108217 0.0192244279 56137.3768 91 -552.0288004145 0.323E-03 0.4819807661 0.0192270744 56487.5043 92 -552.0288234340 0.315E-03 0.4821543211 0.0192295944 56667.2166 93 -552.0288871119 0.318E-03 0.4824015063 0.0192454453 56960.5715 94 -552.0288843916 0.314E-03 0.4823832033 0.0192453190 57205.4489 95 -552.0288611093 0.312E-03 0.4822389859 0.0192409140 57302.5216 96 -552.0288488469 0.309E-03 0.4821564876 0.0192390317 57398.6956 97 -552.0288496028 0.306E-03 0.4821424815 0.0192402804 57711.8036 98 -552.0288708122 0.303E-03 0.4822099291 0.0192461222 57865.0245 99 -552.0289167775 0.300E-03 0.4823811091 0.0192576196 58004.3277 100 -552.0289058712 0.297E-03 0.4822898370 0.0192563938 58127.8307 101 -552.0288898064 0.294E-03 0.4822597820 0.0192514628 58366.6316 103 -552.0289443757 0.291E-03 0.4825891979 0.0192608176 58718.6227 104 -552.0289289510 0.289E-03 0.4825534917 0.0192559265 59078.2168 105 -552.0289207564 0.286E-03 0.4825105240 0.0192540510 59376.2147 106 -552.0289489777 0.285E-03 0.4826078579 0.0192609642 59507.3315 107 -552.0289890292 0.285E-03 0.4828500092 0.0192680386 59564.3174 108 -552.0289905124 0.282E-03 0.4828554710 0.0192681419 59930.9716 110 -552.0290512431 0.276E-03 0.4832297972 0.0192782082 60115.3698 111 -552.0290503276 0.274E-03 0.4832335418 0.0192774391 60383.4634 112 -552.0290509491 0.271E-03 0.4832418384 0.0192773348 60657.1205 113 -552.0290480793 0.269E-03 0.4832128798 0.0192767554 60728.1531 114 -552.0290524272 0.266E-03 0.4832793468 0.0192763488 61051.7535 115 -552.0290263712 0.265E-03 0.4831007708 0.0192726272 61255.8227 116 -552.0290548694 0.265E-03 0.4831983742 0.0192801397 61458.9896 117 -552.0290653005 0.263E-03 0.4832281029 0.0192828198 61588.6561 118 -552.0290780854 0.261E-03 0.4833739841 0.0192825736 61591.4205 119 -552.0291008683 0.259E-03 0.4835110536 0.0192867439 61921.9681 120 -552.0290751646 0.259E-03 0.4834352843 0.0192799656 62105.1746 121 -552.0290809632 0.256E-03 0.4834725032 0.0192811683 62306.4495 122 -552.0290493263 0.253E-03 0.4833222381 0.0192750194 62419.5111 123 -552.0290852242 0.254E-03 0.4835037589 0.0192820790 62710.7936 124 -552.0290888226 0.252E-03 0.4835305777 0.0192831737 62936.8726 125 -552.0291084738 0.251E-03 0.4836264060 0.0192872336 63322.5506 126 -552.0291293750 0.250E-03 0.4837491149 0.0192907918 63454.5848 128 -552.0291276552 0.248E-03 0.4837617198 0.0192894059 63724.7104 129 -552.0291234790 0.247E-03 0.4837192050 0.0192889545 63769.8626 131 -552.0291488012 0.241E-03 0.4839406493 0.0192902933 63963.0597 132 -552.0291435813 0.239E-03 0.4838828722 0.0192900288 64027.5210 133 -552.0291590271 0.238E-03 0.4839774334 0.0192927180 64065.1415 134 -552.0291524294 0.236E-03 0.4839616993 0.0192911127 64305.9685 135 -552.0291533357 0.234E-03 0.4839430877 0.0192918446 64415.4861 136 -552.0291581894 0.232E-03 0.4840646357 0.0192897167 64596.8088 137 -552.0291806108 0.232E-03 0.4841699658 0.0192943319 64873.6736 138 -552.0291508583 0.232E-03 0.4840330214 0.0192880472 65009.0348 139 -552.0291563530 0.230E-03 0.4840835732 0.0192874442 65176.3661 141 -552.0292054053 0.229E-03 0.4843398780 0.0192973362 65204.3545 142 -552.0291989902 0.228E-03 0.4842588285 0.0192974820 65431.6196 143 -552.0292304419 0.228E-03 0.4844461164 0.0193028858 65669.7887 144 -552.0292580554 0.228E-03 0.4846329408 0.0193069790 65767.4142 145 -552.0292569720 0.227E-03 0.4846261936 0.0193066317 65863.2194 146 -552.0292504678 0.224E-03 0.4846422354 0.0193033702 65992.0838 147 -552.0292579807 0.222E-03 0.4846742265 0.0193049872 66226.3498 148 -552.0292590292 0.221E-03 0.4847089231 0.0193043642 66333.7126 149 -552.0292433545 0.220E-03 0.4845985258 0.0193023225 66700.2886 151 -552.0292586033 0.217E-03 0.4847111659 0.0193040779 66838.0451 152 -552.0292267764 0.218E-03 0.4845596809 0.0192975462 67049.8987 153 -552.0292158846 0.217E-03 0.4845153992 0.0192949670 67266.1256 154 -552.0292027469 0.216E-03 0.4844984061 0.0192911269 67457.9823 155 -552.0292332031 0.212E-03 0.4846660359 0.0192969015 67660.5716 156 -552.0292381844 0.211E-03 0.4846955591 0.0192982369 67826.5785 157 -552.0292099147 0.211E-03 0.4845360991 0.0192929066 68021.0875 158 -552.0292285531 0.211E-03 0.4846415126 0.0192961562 68095.0159 159 -552.0292159283 0.210E-03 0.4845636427 0.0192940463 68294.4844 160 -552.0292255389 0.209E-03 0.4846248566 0.0192952626 68430.1968 161 -552.0292145523 0.208E-03 0.4845690329 0.0192927568 68507.7437 162 -552.0292292649 0.207E-03 0.4846525858 0.0192951761 68578.4176 163 -552.0292356444 0.206E-03 0.4846049414 0.0192992151 68923.9375 165 -552.0292305563 0.205E-03 0.4845230071 0.0193002847 69060.1318 167 -552.0292016757 0.202E-03 0.4844181783 0.0192934677 69217.4268 168 -552.0292057869 0.201E-03 0.4844045171 0.0192958424 69410.2907 169 -552.0292117632 0.200E-03 0.4844227831 0.0192976967 69535.7034 170 -552.0292007394 0.199E-03 0.4843513960 0.0192959242 69767.3258 171 -552.0291840068 0.199E-03 0.4842522948 0.0192929799 69974.0225 172 -552.0291915269 0.198E-03 0.4842881867 0.0192948233 70199.7183 173 -552.0292018000 0.197E-03 0.4843684788 0.0192958908 70247.6787 174 -552.0291814410 0.197E-03 0.4842594952 0.0192920307 70411.2375 175 -552.0291820928 0.197E-03 0.4842643224 0.0192922620 70612.0626 176 -552.0291629832 0.197E-03 0.4841686075 0.0192883522 70755.0294 177 -552.0291711125 0.196E-03 0.4842325020 0.0192892673 70922.6561 179 -552.0291470991 0.195E-03 0.4841542877 0.0192833557 70943.4407 180 -552.0291484799 0.194E-03 0.4842289987 0.0192816593 71048.7896 181 -552.0291560613 0.193E-03 0.4843110704 0.0192817516 71332.9485 182 -552.0291497626 0.192E-03 0.4842838558 0.0192804653 71530.6468 183 -552.0291449373 0.191E-03 0.4842668465 0.0192791685 71583.2275 185 -552.0291539388 0.189E-03 0.4843135529 0.0192809774 71613.6902 186 -552.0291681439 0.188E-03 0.4843705580 0.0192843929 71728.0546 187 -552.0291787890 0.188E-03 0.4844513407 0.0192857846 71952.6808 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 57.749924 GB ] [ VIRT MEM : 64.456890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 698540.769211 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 83696508 .. >>>>> [ RES MEM : 57.749924 GB ] [ VIRT MEM : 64.456890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 698540.955403 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 83696508 * Number of comb teeth 100 * pt2_n_tasks_max 950 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8691264125238133 Summary at N_det = 83777822 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -551.93494761 # PT2 -0.09423118 0.00018763 # rPT2 -0.09244824 0.00018408 # # E+PT2 -552.02917879 0.00018763 # E+rPT2 -552.02739585 0.00018408 # ============ ============================= N_det = 83777822 N_states = 1 * State 1 < S^2 > = 1.201615351555385E-002 E = -551.934947612896 Variance = 0.484451340653791 PT norm = 0.138873268233092 PT2 = -9.423117609034939E-002 rPT2 = -9.244823925860916E-002 E+PT2 = -552.029178788986 +/- 1.876346792406800E-004 E+rPT2 = -552.027395852154 +/- 1.840844658780747E-004 ----- Energy components ================= State 1 --------- Vnn = 202.700650943125 Ven = -1710.59269124191 Vee = 404.097580970180 Vecp = 0.000000000000000E+000 T = 551.859511715712 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0974 -552.05072611 -0.0996 -552.05441484 -0.1019 -552.04765619 -0.1029 -552.04711324 -0.1042 -552.04571263 -0.1054 -552.04408097 -0.1076 -552.04390484 =========== =================== * Number of unique beta determinants 5701314 * Number of unique alpha determinants 5798595 .. >>>>> [ RES MEM : 84.522411 GB ] [ VIRT MEM : 99.324303 GB ] <<<<< .. .. >>>>> [ WALL TIME: 849787.746719 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 167555148 * Number of threads for diagonalization 72 * Memory(Gb) 239.3422721475363 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== Program exited with code 41. Wall time: 236:03:18