From 6da1471c4765232946db92be654be7a55bdf6a89 Mon Sep 17 00:00:00 2001 From: 2487 Date: Mon, 16 Nov 2020 08:38:49 +0100 Subject: [PATCH] update olympe --- benzene/cc-pvdz/benzene.localized.nofci.out | 3967 +++++++++++++++++++ furan/cc-pvdz/furan.localized.nofci.out | 1 + furan/cc-pvdz/furan.restart.nofci.out | 454 +++ furan/cc-pvdz/run_restart.sh | 16 + 4 files changed, 4438 insertions(+) create mode 100644 furan/cc-pvdz/furan.restart.nofci.out create mode 100644 furan/cc-pvdz/run_restart.sh diff --git a/benzene/cc-pvdz/benzene.localized.nofci.out b/benzene/cc-pvdz/benzene.localized.nofci.out index 8b86d9b..954ab8a 100644 --- a/benzene/cc-pvdz/benzene.localized.nofci.out +++ b/benzene/cc-pvdz/benzene.localized.nofci.out @@ -433,3 +433,3970 @@ Summary at N_det = 5 .. >>>>> [ RES MEM : 10.268970 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.608470 s ] [ CPU TIME: 1230.655058 s ] <<<<< .. + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 10.269600 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42.812512 s ] [ CPU TIME: 1279.753799 s ] <<<<< .. + +* Energy of state 1 -230.7516384188810 +* 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 : 10.269768 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.055506 s ] [ CPU TIME: 1304.225810 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 10.269768 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 44.055901 s ] [ CPU TIME: 1304.254615 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7516384188810 + +.. >>>>> [ RES MEM : 13.700886 GB ] [ VIRT MEM : 36.993805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.265324 s ] [ CPU TIME: 1335.845468 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 13.700886 GB ] [ VIRT MEM : 36.993805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 48.265612 s ] [ CPU TIME: 1335.845706 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) 0.7062585465610028E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -231.4027955124 0.00 2.3335883594 0.1899597252 0.5278 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.701134 GB ] [ VIRT MEM : 36.993805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.735230 s ] [ CPU TIME: 1384.611729 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 13.701134 GB ] [ VIRT MEM : 36.993805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 58.735525 s ] [ CPU TIME: 1384.611973 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 0.5097691769768928E-01 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.75163842 +# PT2 -0.65115709 0.00000000 +# rPT2 -0.54720935 0.00000000 +# +# E+PT2 -231.40279551 0.00000000 +# E+rPT2 -231.29884777 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -230.751638418881 + Variance = 2.33358835940587 + PT norm = 0.435843693560030 + PT2 = -0.651157093510398 + rPT2 = -0.547209354831042 + E+PT2 = -231.402795512391 +/- 0.000000000000000E+000 + E+rPT2 = -231.298847773712 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.073294140629 + Vee = 279.698576328587 + Vecp = 0.000000000000000E+000 + T = 230.743260832314 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5739 -231.38308443 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.701141 GB ] [ VIRT MEM : 36.993805 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 63.717020 s ] [ CPU TIME: 1436.514017 s ] <<<<< .. + +* Energy of state 1 -230.7856721893058 +* S^2 of state 1 0.000000000000000 +* Saved determinants 10 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 10 +* Number of unique alpha determinants 10 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.701321 GB ] [ VIRT MEM : 36.993843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.247878 s ] [ CPU TIME: 1456.372206 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 13.701321 GB ] [ VIRT MEM : 36.993843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 65.248270 s ] [ CPU TIME: 1456.401210 s ] <<<<< .. + +* Number of selectors 10 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.7856721893058 + +.. >>>>> [ RES MEM : 13.701321 GB ] [ VIRT MEM : 36.993843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.710000 s ] [ CPU TIME: 1486.245677 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 13.701321 GB ] [ VIRT MEM : 36.993843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 67.710289 s ] [ CPU TIME: 1486.245915 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) 0.7116737589240074E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 9 -231.3980307487 0.00 2.2258550202 0.1766573191 0.5413 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.701603 GB ] [ VIRT MEM : 36.993843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.991028 s ] [ CPU TIME: 1537.734157 s ] <<<<< .. + +* Number of generators 10 + +.. >>>>> [ RES MEM : 13.701603 GB ] [ VIRT MEM : 36.993843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 76.991319 s ] [ CPU TIME: 1537.734396 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 0.1086362438845150 + +Summary at N_det = 10 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.78567219 +# PT2 -0.61235856 0.00000000 +# rPT2 -0.52042217 0.00000000 +# +# E+PT2 -231.39803075 0.00000000 +# E+rPT2 -231.30609436 0.00000000 +# ============ ============================= + + N_det = 10 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -230.785672189306 + Variance = 2.22585502018270 + PT norm = 0.420306220658787 + PT2 = -0.612358559369508 + rPT2 = -0.520422173403172 + E+PT2 = -231.398030748675 +/- 0.000000000000000E+000 + E+rPT2 = -231.306094362709 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.121051897356 + Vee = 279.654495911623 + Vecp = 0.000000000000000E+000 + T = 230.801065235581 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5472 -231.44688131 + -0.5739 -231.41609706 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.701603 GB ] [ VIRT MEM : 36.993843 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 82.021763 s ] [ CPU TIME: 1592.806828 s ] <<<<< .. + +* Energy of state 1 -230.8213376974238 +* S^2 of state 1 0.6213431454103575E-02 +* Saved determinants 20 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 16 +* Number of unique alpha determinants 16 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.701706 GB ] [ VIRT MEM : 36.993889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.374911 s ] [ CPU TIME: 1628.923422 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 13.701706 GB ] [ VIRT MEM : 36.993889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 85.375298 s ] [ CPU TIME: 1628.951497 s ] <<<<< .. + +* Number of selectors 20 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8213376974238 + +.. >>>>> [ RES MEM : 13.701706 GB ] [ VIRT MEM : 36.993889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.849034 s ] [ CPU TIME: 1658.738539 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 13.701706 GB ] [ VIRT MEM : 36.993889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87.849323 s ] [ CPU TIME: 1658.738775 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) 0.7225041836500167E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 19 -231.3977646755 0.00 2.1422834259 0.1623630282 0.6140 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.701744 GB ] [ VIRT MEM : 36.993889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.668557 s ] [ CPU TIME: 1714.163397 s ] <<<<< .. + +* Number of generators 20 + +.. >>>>> [ RES MEM : 13.701744 GB ] [ VIRT MEM : 36.993889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 96.668890 s ] [ CPU TIME: 1714.163677 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 0.1665417266364343 + +Summary at N_det = 20 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.82133770 +# PT2 -0.57642698 0.00000000 +# rPT2 -0.49590959 0.00000000 +# +# E+PT2 -231.39776468 0.00000000 +# E+rPT2 -231.31724729 0.00000000 +# ============ ============================= + + N_det = 20 + N_states = 1 + + * State 1 + < S^2 > = 6.213431454103575E-003 + E = -230.821337697424 + Variance = 2.14228342585510 + PT norm = 0.402942959041483 + PT2 = -0.576426978125089 + rPT2 = -0.495909594610336 + E+PT2 = -231.397764675549 +/- 0.000000000000000E+000 + E+rPT2 = -231.317247292034 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.169777085616 + Vee = 279.615185849643 + Vecp = 0.000000000000000E+000 + T = 230.853434977702 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.5204 -231.54288021 + -0.5472 -231.49361795 + -0.5739 -231.45677217 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.702122 GB ] [ VIRT MEM : 36.993889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 101.755456 s ] [ CPU TIME: 1790.167181 s ] <<<<< .. + +* Energy of state 1 -230.8579362131992 +* S^2 of state 1 0.9013424240379457E-02 +* Saved determinants 40 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 34 +* Number of unique alpha determinants 34 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.702240 GB ] [ VIRT MEM : 36.993946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.410026 s ] [ CPU TIME: 1830.996810 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 13.702240 GB ] [ VIRT MEM : 36.993946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 103.410410 s ] [ CPU TIME: 1831.024955 s ] <<<<< .. + +* Number of selectors 40 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8579362131992 + +.. >>>>> [ RES MEM : 13.702240 GB ] [ VIRT MEM : 36.993946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.930718 s ] [ CPU TIME: 1871.713366 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 13.702240 GB ] [ VIRT MEM : 36.993946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 105.930967 s ] [ CPU TIME: 1871.713612 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) 0.7441650331020355E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 39 -231.4023884747 0.00 2.0483989303 0.1518747882 0.7748 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.702660 GB ] [ VIRT MEM : 36.993946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.534991 s ] [ CPU TIME: 1952.082079 s ] <<<<< .. + +* Number of generators 40 + +.. >>>>> [ RES MEM : 13.702660 GB ] [ VIRT MEM : 36.993946 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 115.535283 s ] [ CPU TIME: 1952.082319 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 0.2230452436455853 + +Summary at N_det = 40 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.85793621 +# PT2 -0.54445226 0.00000000 +# rPT2 -0.47266618 0.00000000 +# +# E+PT2 -231.40238847 0.00000000 +# E+rPT2 -231.33060240 0.00000000 +# ============ ============================= + + N_det = 40 + N_states = 1 + + * State 1 + < S^2 > = 9.013424240379457E-003 + E = -230.857936213199 + Variance = 2.04839893029974 + PT norm = 0.389711159960792 + PT2 = -0.544452261472299 + rPT2 = -0.472666184771741 + E+PT2 = -231.402388474671 +/- 0.000000000000000E+000 + E+rPT2 = -231.330602397971 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.130960070334 + Vee = 279.523352423221 + Vecp = 0.000000000000000E+000 + T = 230.869852873066 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4959 -231.60218505 + -0.5204 -231.57243309 + -0.5472 -231.53037301 + -0.5739 -231.49353113 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.703568 GB ] [ VIRT MEM : 37.005829 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 120.764131 s ] [ CPU TIME: 2033.588556 s ] <<<<< .. + +* Energy of state 1 -230.8919299153163 +* S^2 of state 1 0.1301827644806566E-02 +* Saved determinants 80 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 47 +* Number of unique alpha determinants 46 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.703808 GB ] [ VIRT MEM : 37.006012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.545621 s ] [ CPU TIME: 2076.655911 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 13.703808 GB ] [ VIRT MEM : 37.006012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 122.546032 s ] [ CPU TIME: 2076.685531 s ] <<<<< .. + +* Number of selectors 80 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.8919299153163 + +.. >>>>> [ RES MEM : 13.703808 GB ] [ VIRT MEM : 37.006012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.042162 s ] [ CPU TIME: 2117.354063 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 13.703808 GB ] [ VIRT MEM : 37.006012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 125.042450 s ] [ CPU TIME: 2117.354299 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) 0.7874867320060730E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 4 -231.3372398023 0.762E-01 1.8567713692 0.1162292284 1.0158 + 76 -231.4013341523 0.00 1.9624681055 0.1394504323 1.2774 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.706070 GB ] [ VIRT MEM : 37.006012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.716500 s ] [ CPU TIME: 2236.556617 s ] <<<<< .. + +* Number of generators 80 + +.. >>>>> [ RES MEM : 13.706070 GB ] [ VIRT MEM : 37.006012 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 134.716793 s ] [ CPU TIME: 2236.556858 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 0.2751292351202042 + +Summary at N_det = 80 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.89192992 +# PT2 -0.50940424 0.00000000 +# rPT2 -0.44706134 0.00000000 +# +# E+PT2 -231.40133415 0.00000000 +# E+rPT2 -231.33899126 0.00000000 +# ============ ============================= + + N_det = 80 + N_states = 1 + + * State 1 + < S^2 > = 1.301827644806566E-003 + E = -230.891929915316 + Variance = 1.96246810552743 + PT norm = 0.373430625871121 + PT2 = -0.509404236958520 + rPT2 = -0.447061339836494 + E+PT2 = -231.401334152275 +/- 0.000000000000000E+000 + E+rPT2 = -231.338991255153 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.145246656320 + Vee = 279.468246216387 + Vecp = 0.000000000000000E+000 + T = 230.905251963769 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4727 -231.48546095 + -0.4959 -231.53805988 + -0.5204 -231.54570302 + -0.5472 -231.52762775 + -0.5739 -231.50279207 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.707275 GB ] [ VIRT MEM : 37.006081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 139.755499 s ] [ CPU TIME: 2308.800334 s ] <<<<< .. + +* Energy of state 1 -230.9241063367976 +* S^2 of state 1 0.7802530340534659E-02 +* Saved determinants 160 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 94 +* Number of unique alpha determinants 94 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.707458 GB ] [ VIRT MEM : 37.006081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.322363 s ] [ CPU TIME: 2340.817230 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 13.707458 GB ] [ VIRT MEM : 37.006081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 141.322749 s ] [ CPU TIME: 2340.845467 s ] <<<<< .. + +* Number of selectors 160 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9241063367976 + +.. >>>>> [ RES MEM : 13.707458 GB ] [ VIRT MEM : 37.006081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.819229 s ] [ CPU TIME: 2381.518693 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 13.707458 GB ] [ VIRT MEM : 37.006081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 143.819517 s ] [ CPU TIME: 2381.518929 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) 0.8741301298141480E-02 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.3117577660 0.109 1.7535498615 0.0967829760 1.0705 + 154 -231.4033780053 0.00 1.8817495399 0.1289146289 2.0064 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.707924 GB ] [ VIRT MEM : 37.006081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.699221 s ] [ CPU TIME: 2551.824046 s ] <<<<< .. + +* Number of generators 160 + +.. >>>>> [ RES MEM : 13.707924 GB ] [ VIRT MEM : 37.006081 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 154.699514 s ] [ CPU TIME: 2551.824286 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 0.3222545859752756 + +Summary at N_det = 160 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.92410634 +# PT2 -0.47927167 0.00000000 +# rPT2 -0.42454199 0.00000000 +# +# E+PT2 -231.40337801 0.00000000 +# E+rPT2 -231.34864833 0.00000000 +# ============ ============================= + + N_det = 160 + N_states = 1 + + * State 1 + < S^2 > = 7.802530340534659E-003 + E = -230.924106336798 + Variance = 1.88174953992077 + PT norm = 0.359046833797543 + PT2 = -0.479271668456220 + rPT2 = -0.424541994765522 + E+PT2 = -231.403378005254 +/- 0.000000000000000E+000 + E+rPT2 = -231.348648331563 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.148660127126 + Vee = 279.419292619663 + Vecp = 0.000000000000000E+000 + T = 230.925442609818 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4471 -231.53070667 + -0.4727 -231.50695980 + -0.4959 -231.53049074 + -0.5204 -231.53786670 + -0.5472 -231.52735273 + -0.5739 -231.50906898 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.716515 GB ] [ VIRT MEM : 37.011696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 159.800157 s ] [ CPU TIME: 2628.828255 s ] <<<<< .. + +* Energy of state 1 -230.9726125317765 +* S^2 of state 1 0.1976547358029221E-01 +* Saved determinants 320 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 139 +* Number of unique alpha determinants 140 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.716721 GB ] [ VIRT MEM : 37.011696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 161.324196 s ] [ CPU TIME: 2659.885836 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 13.716721 GB ] [ VIRT MEM : 37.011696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 161.324584 s ] [ CPU TIME: 2659.913848 s ] <<<<< .. + +* Number of selectors 320 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -230.9726125317765 + +.. >>>>> [ RES MEM : 13.716721 GB ] [ VIRT MEM : 37.011696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163.820562 s ] [ CPU TIME: 2700.048069 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 13.716721 GB ] [ VIRT MEM : 37.011696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 163.820864 s ] [ CPU TIME: 2700.048319 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) 0.1047416925430298E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.3187281401 0.951E-01 1.5663991323 0.0852377759 1.3006 + 172 -231.4018977288 0.392E-02 1.7312956390 0.1127115899 2.3112 + 288 -231.4032137928 0.277E-02 1.7571103936 0.1123146514 3.3313 + 313 -231.4028899044 0.00 1.7473813548 0.1125153063 3.4512 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.716839 GB ] [ VIRT MEM : 37.011696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.533042 s ] [ CPU TIME: 2980.046861 s ] <<<<< .. + +* Number of generators 320 + +.. >>>>> [ RES MEM : 13.716839 GB ] [ VIRT MEM : 37.011696 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 175.533335 s ] [ CPU TIME: 2980.047101 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 0.3929624623335921 + +Summary at N_det = 320 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -230.97261253 +# PT2 -0.43027737 0.00000000 +# rPT2 -0.38676086 0.00000000 +# +# E+PT2 -231.40288990 0.00000000 +# E+rPT2 -231.35937339 0.00000000 +# ============ ============================= + + N_det = 320 + N_states = 1 + + * State 1 + < S^2 > = 1.976547358029221E-002 + E = -230.972612531776 + Variance = 1.74738135479464 + PT norm = 0.335433013080129 + PT2 = -0.430277372656686 + rPT2 = -0.386760856443062 + E+PT2 = -231.402889904433 +/- 0.000000000000000E+000 + E+rPT2 = -231.359373388220 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.166270228398 + Vee = 279.350245239802 + Vecp = 0.000000000000000E+000 + T = 230.963593895972 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.4245 -231.46916447 + -0.4471 -231.48843357 + -0.4727 -231.49135351 + -0.4959 -231.50813545 + -0.5204 -231.51797548 + -0.5472 -231.51558560 + -0.5739 -231.50522412 + =========== =================== + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 13.728573 GB ] [ VIRT MEM : 37.147038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 181.015728 s ] [ CPU TIME: 3078.886852 s ] <<<<< .. + +* Energy of state 1 -231.0258009192090 +* S^2 of state 1 0.1265929820460627E-01 +* Saved determinants 640 +-------------------------------------------------------------------------------- +* Number of unique beta determinants 222 +* Number of unique alpha determinants 222 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.728706 GB ] [ VIRT MEM : 37.147038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.619185 s ] [ CPU TIME: 3110.310839 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 13.728706 GB ] [ VIRT MEM : 37.147038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 182.619573 s ] [ CPU TIME: 3110.339227 s ] <<<<< .. + +* Number of selectors 640 +* Number of comb teeth 1 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.0258009192090 + +.. >>>>> [ RES MEM : 13.728706 GB ] [ VIRT MEM : 37.147038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.134320 s ] [ CPU TIME: 3150.965955 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 13.728706 GB ] [ VIRT MEM : 37.147038 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 185.134610 s ] [ CPU TIME: 3150.966192 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) 0.1393990516662598E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.3219359500 0.870E-01 1.3744443059 0.0717253089 1.7588 + 226 -231.4008737770 0.360E-02 1.5722332520 0.0955836468 2.9428 + 340 -231.4041148324 0.343E-02 1.6013000800 0.0957380609 3.9958 + 462 -231.4034160847 0.277E-02 1.5947440477 0.0957297285 5.0032 + 568 -231.4070044401 0.296E-02 1.6219335564 0.0961210655 6.0052 + 629 -231.4065686194 0.00 1.6105660445 0.0963212540 6.4366 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.726776 GB ] [ VIRT MEM : 37.158752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.005029 s ] [ CPU TIME: 3638.723952 s ] <<<<< .. + +* Number of generators 640 + +.. >>>>> [ RES MEM : 13.726776 GB ] [ VIRT MEM : 37.158752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 200.005332 s ] [ CPU TIME: 3638.724203 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 0.4663849506047681 + +Summary at N_det = 640 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.02580092 +# PT2 -0.38076770 0.00000000 +# rPT2 -0.34731398 0.00000000 +# +# E+PT2 -231.40656862 0.00000000 +# E+rPT2 -231.37311490 0.00000000 +# ============ ============================= + + N_det = 640 + N_states = 1 + + * State 1 + < S^2 > = 1.265929820460627E-002 + E = -231.025800919209 + Variance = 1.61056604451397 + PT norm = 0.310356656188569 + PT2 = -0.380767700147843 + rPT2 = -0.347313981868456 + E+PT2 = -231.406568619357 +/- 0.000000000000000E+000 + E+rPT2 = -231.373114901077 +/- 0.000000000000000E+000 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.190200180213 + Vee = 279.285456328027 + Vecp = 0.000000000000000E+000 + T = 230.999124372129 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3868 -231.49410344 + -0.4245 -231.48282195 + -0.4471 -231.48895851 + -0.4727 -231.49041733 + -0.4959 -231.50044332 + -0.5204 -231.50802591 + -0.5472 -231.50820834 + =========== =================== + +* Number of unique alpha determinants 359 +* Number of unique beta determinants 358 +.. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. + +.. >>>>> [ RES MEM : 13.727062 GB ] [ VIRT MEM : 37.158752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.271331 s ] [ CPU TIME: 3727.737147 s ] <<<<< .. + +.. >>>>> [ IO READ: state_following ] <<<<< .. + +.. >>>>> [ RES MEM : 13.727062 GB ] [ VIRT MEM : 37.158752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.272569 s ] [ CPU TIME: 3727.809136 s ] <<<<< .. + +.. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. + +.. >>>>> [ RES MEM : 13.727062 GB ] [ VIRT MEM : 37.158752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.273839 s ] [ CPU TIME: 3727.899372 s ] <<<<< .. + +.. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 13.727062 GB ] [ VIRT MEM : 37.158752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.274674 s ] [ CPU TIME: 3727.959645 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.727062 GB ] [ VIRT MEM : 37.158752 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.275055 s ] [ CPU TIME: 3727.986897 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) 0.2882659435272217E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.0258718299 0.012694 0.156E-01 + 2 -231.0827085768 0.017164 0.227E-03 + 3 -231.0834507304 0.017652 0.920E-05 + 4 -231.0834829164 0.017757 0.619E-06 + 5 -231.0834841311 0.017796 0.891E-07 + 6 -231.0834842233 0.017808 0.168E-08 + 7 -231.0834842297 0.017811 0.115E-09 + 8 -231.0834842301 0.017811 0.423E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.729374 GB ] [ VIRT MEM : 37.188473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.331611 s ] [ CPU TIME: 3732.019996 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.729374 GB ] [ VIRT MEM : 37.188473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 205.332033 s ] [ CPU TIME: 3732.050234 s ] <<<<< .. + +* Energy of state 1 -231.0834842301263 +* S^2 of state 1 0.1781149376859261E-01 +* Saved determinants 1280 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.729469 GB ] [ VIRT MEM : 37.188473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.865946 s ] [ CPU TIME: 3764.979810 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 13.729469 GB ] [ VIRT MEM : 37.188473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 206.866348 s ] [ CPU TIME: 3765.009219 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 50 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.0834842301263 + +.. >>>>> [ RES MEM : 13.729469 GB ] [ VIRT MEM : 37.188473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.363905 s ] [ CPU TIME: 3805.677625 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 13.729469 GB ] [ VIRT MEM : 37.188473 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 209.364208 s ] [ CPU TIME: 3805.677876 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 50 +* pt2_n_tasks_max 1 +* Number of tasks 1280 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.2087283730506897E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.4128769587 0.614E-03 1.4582571122 0.0802961838 2.9167 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.730610 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.157231 s ] [ CPU TIME: 4092.815657 s ] <<<<< .. + +* Number of generators 1280 + +.. >>>>> [ RES MEM : 13.730610 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 221.157527 s ] [ CPU TIME: 4092.815901 s ] <<<<< .. + +* Number of selectors 1280 +* Number of comb teeth 50 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.5422153867501331 + +Summary at N_det = 1280 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.08348423 +# PT2 -0.32948375 0.00034900 +# rPT2 -0.30498907 0.00032305 +# +# E+PT2 -231.41296798 0.00034900 +# E+rPT2 -231.38847330 0.00032305 +# ============ ============================= + + N_det = 1280 + N_states = 1 + + * State 1 + < S^2 > = 1.781149376859261E-002 + E = -231.083484230126 + Variance = 1.45870616810614 + PT norm = 0.283395995543599 + PT2 = -0.329483747916080 + rPT2 = -0.304989072038156 + E+PT2 = -231.412967978042 +/- 3.489982816848579E-004 + E+rPT2 = -231.388473302164 +/- 3.230528447827620E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.190147253328 + Vee = 279.202119662611 + Vecp = 0.000000000000000E+000 + T = 231.024724799744 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3473 -231.49914441 + -0.3868 -231.49693963 + -0.4245 -231.49000068 + -0.4471 -231.49204656 + -0.4727 -231.49236793 + -0.4959 -231.49836859 + -0.5204 -231.50363286 + =========== =================== + +* Number of unique alpha determinants 647 +* Number of unique beta determinants 648 + +.. >>>>> [ RES MEM : 13.730675 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225.553478 s ] [ CPU TIME: 4161.247104 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) 0.5433950573205948E-02 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.0835466997 0.017808 0.151E-01 + 2 -231.1382865959 0.020329 0.240E-03 + 3 -231.1390893415 0.020521 0.126E-04 + 4 -231.1391358434 0.020611 0.120E-05 + 5 -231.1391392345 0.020629 0.601E-07 + 6 -231.1391394430 0.020629 0.353E-08 + 7 -231.1391394547 0.020628 0.235E-09 + 8 -231.1391394554 0.020628 0.987E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.733215 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225.598200 s ] [ CPU TIME: 4164.457404 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.733215 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 225.598620 s ] [ CPU TIME: 4164.487868 s ] <<<<< .. + +* Energy of state 1 -231.1391394554482 +* S^2 of state 1 0.2062811121234618E-01 +* Saved determinants 2560 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.733448 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226.983769 s ] [ CPU TIME: 4203.009857 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 13.733448 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 226.984179 s ] [ CPU TIME: 4203.039554 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.1391394554482 + +.. >>>>> [ RES MEM : 13.733448 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229.170531 s ] [ CPU TIME: 4241.645041 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 13.733448 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 229.170838 s ] [ CPU TIME: 4241.645295 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 +* Number of tasks 2560 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.3473619818687439E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.4237328220 0.101E-03 1.3312925749 0.0662422520 4.9457 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.750793 GB ] [ VIRT MEM : 37.197159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.228481 s ] [ CPU TIME: 4675.082853 s ] <<<<< .. + +* Number of generators 2560 + +.. >>>>> [ RES MEM : 13.750793 GB ] [ VIRT MEM : 37.197159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 243.228827 s ] [ CPU TIME: 4675.083136 s ] <<<<< .. + +* Number of selectors 2560 +* Number of comb teeth 64 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6097818896413556 + +Summary at N_det = 2560 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.13913946 +# PT2 -0.28445512 0.00014761 +# rPT2 -0.26678354 0.00013844 +# +# E+PT2 -231.42359457 0.00014761 +# E+rPT2 -231.40592300 0.00013844 +# ============ ============================= + + N_det = 2560 + N_states = 1 + + * State 1 + < S^2 > = 2.062811121234618E-002 + E = -231.139139455448 + Variance = 1.32949357229247 + PT norm = 0.257370116910287 + PT2 = -0.284455117129357 + rPT2 = -0.266783541524032 + E+PT2 = -231.423594572578 +/- 1.476112337025684E-004 + E+rPT2 = -231.405922996972 +/- 1.384409888397065E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.194007579065 + Vee = 279.126717318312 + Vecp = 0.000000000000000E+000 + T = 231.048332244458 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.3050 -231.52777162 + -0.3473 -231.51373803 + -0.3868 -231.50742408 + -0.4245 -231.50029214 + -0.4471 -231.49984158 + -0.4727 -231.49890206 + -0.4959 -231.50216653 + =========== =================== + +* Number of unique alpha determinants 1141 +* Number of unique beta determinants 1142 + +.. >>>>> [ RES MEM : 13.751240 GB ] [ VIRT MEM : 37.197159 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 248.267652 s ] [ CPU TIME: 4748.965790 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) 0.1028838381171227E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.1391569159 0.020638 0.162E-01 + 2 -231.2013734526 0.018449 0.382E-03 + 3 -231.2027383111 0.018689 0.661E-04 + 4 -231.2028290911 0.018448 0.854E-05 + 5 -231.2028407763 0.018480 0.295E-06 + 6 -231.2028416821 0.018471 0.150E-07 + 7 -231.2028417389 0.018468 0.125E-08 + 8 -231.2028417435 0.018468 0.114E-09 + 9 -231.2028417440 0.018468 0.774E-11 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.757328 GB ] [ VIRT MEM : 37.383183 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 248.352352 s ] [ CPU TIME: 4755.040448 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.755878 GB ] [ VIRT MEM : 37.380882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 248.353031 s ] [ CPU TIME: 4755.089369 s ] <<<<< .. + +* Energy of state 1 -231.2028417439765 +* S^2 of state 1 0.1846768718126990E-01 +* Saved determinants 5120 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.757332 GB ] [ VIRT MEM : 37.381367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.968483 s ] [ CPU TIME: 4789.599235 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.757332 GB ] [ VIRT MEM : 37.381367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 249.968902 s ] [ CPU TIME: 4789.629334 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 81 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -231.2028417439765 + +.. >>>>> [ RES MEM : 13.757027 GB ] [ VIRT MEM : 37.380619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.461558 s ] [ CPU TIME: 4830.386362 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.757027 GB ] [ VIRT MEM : 37.380619 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 252.461875 s ] [ CPU TIME: 4830.386627 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 81 +* pt2_n_tasks_max 1 +* Number of tasks 5120 +* Number of fragmented tasks 0 +* Number of threads for PT2 72 +* Memory (Gb) 0.6246259212493897E-01 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.4389777167 0.751E-03 1.1837285951 0.0517951637 9.2471 + 10 -231.4387419827 0.276E-03 1.1822779982 0.0517542088 10.3322 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.808723 GB ] [ VIRT MEM : 37.426128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.947491 s ] [ CPU TIME: 5674.199514 s ] <<<<< .. + +* Number of generators 5120 + +.. >>>>> [ RES MEM : 13.808723 GB ] [ VIRT MEM : 37.426128 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 271.947801 s ] [ CPU TIME: 5674.199772 s ] <<<<< .. + +* Number of selectors 5120 +* Number of comb teeth 81 +* pt2_n_tasks_max 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.6817085164945721 + +Summary at N_det = 5120 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.20284174 +# PT2 -0.23601064 0.00023303 +# rPT2 -0.22439188 0.00022156 +# +# E+PT2 -231.43885239 0.00023303 +# E+rPT2 -231.42723362 0.00022156 +# ============ ============================= + + N_det = 5120 + N_states = 1 + + * State 1 + < S^2 > = 1.846768718126990E-002 + E = -231.202841743977 + Variance = 1.18263696995183 + PT norm = 0.227549764524281 + PT2 = -0.236010642784173 + rPT2 = -0.224391879159154 + E+PT2 = -231.438852386761 +/- 2.330341661349813E-004 + E+rPT2 = -231.427233623136 +/- 2.215619339469116E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.181216963768 + Vee = 279.029587610301 + Vecp = 0.000000000000000E+000 + T = 231.068969048643 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2668 -231.54003721 + -0.3050 -231.53494411 + -0.3473 -231.52496360 + -0.3868 -231.51811427 + -0.4245 -231.51116905 + -0.4471 -231.50925906 + -0.4727 -231.50743264 + =========== =================== + +* Number of unique alpha determinants 2076 +* Number of unique beta determinants 2078 + +.. >>>>> [ RES MEM : 13.810757 GB ] [ VIRT MEM : 37.427681 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 276.398276 s ] [ CPU TIME: 5744.969921 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) 0.1984363421797752E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.2028876971 0.018465 0.151E-01 + 2 -231.2612064438 0.015221 0.346E-03 + 3 -231.2624509211 0.016009 0.305E-04 + 4 -231.2625333685 0.016015 0.424E-05 + 5 -231.2625419552 0.016046 0.393E-06 + 6 -231.2625430319 0.016046 0.307E-07 + 7 -231.2625431338 0.016047 0.233E-08 + 8 -231.2625431421 0.016046 0.179E-09 + 9 -231.2625431427 0.016046 0.135E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.824596 GB ] [ VIRT MEM : 37.658314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 276.593004 s ] [ CPU TIME: 5758.940234 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.818592 GB ] [ VIRT MEM : 37.649872 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 276.594295 s ] [ CPU TIME: 5759.033415 s ] <<<<< .. + +* Energy of state 1 -231.2625431427475 +* S^2 of state 1 0.1604584048997788E-01 +* Saved determinants 10240 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.817917 GB ] [ VIRT MEM : 37.649670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 278.204114 s ] [ CPU TIME: 5806.294603 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.817917 GB ] [ VIRT MEM : 37.649670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 278.204526 s ] [ CPU TIME: 5806.324784 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 97 +* pt2_n_tasks_max 2 +* PT2 Energy denominator -231.2625431427475 + +.. >>>>> [ RES MEM : 13.816498 GB ] [ VIRT MEM : 37.649670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.375045 s ] [ CPU TIME: 5845.209161 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.816498 GB ] [ VIRT MEM : 37.649670 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 280.375360 s ] [ CPU TIME: 5845.209425 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 97 +* pt2_n_tasks_max 2 +* Number of tasks 10591 +* Number of fragmented tasks 351 +* Number of threads for PT2 72 +* Memory (Gb) 0.1179516196250916 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.4545000302 0.254E-03 1.0509495517 0.0387337414 9.5739 + 6 -231.4546595824 0.231E-03 1.0521729533 0.0387531649 10.6376 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.959873 GB ] [ VIRT MEM : 37.782871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 300.597230 s ] [ CPU TIME: 6742.638717 s ] <<<<< .. + +* Number of generators 10240 + +.. >>>>> [ RES MEM : 13.959873 GB ] [ VIRT MEM : 37.782871 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 300.597548 s ] [ CPU TIME: 6742.638982 s ] <<<<< .. + +* Number of selectors 10240 +* Number of comb teeth 97 +* pt2_n_tasks_max 2 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.7449847875273248 + +Summary at N_det = 10240 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.26254314 +# PT2 -0.19211644 0.00023095 +# rPT2 -0.18494908 0.00022234 +# +# E+PT2 -231.45465958 0.00023095 +# E+rPT2 -231.44749222 0.00022234 +# ============ ============================= + + N_det = 10240 + N_states = 1 + + * State 1 + < S^2 > = 1.604584048997788E-002 + E = -231.262543142748 + Variance = 1.05217295332037 + PT norm = 0.196858235458473 + PT2 = -0.192116439633576 + rPT2 = -0.184949077539534 + E+PT2 = -231.454659582381 +/- 2.309540853801204E-004 + E+rPT2 = -231.447492220287 +/- 2.223377922603088E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.308536238437 + Vee = 279.034170289675 + Vecp = 0.000000000000000E+000 + T = 231.132004245167 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.2244 -231.54248570 + -0.2668 -231.54135123 + -0.3050 -231.53819527 + -0.3473 -231.53132569 + -0.3868 -231.52550988 + -0.4245 -231.51945972 + -0.4471 -231.51707681 + =========== =================== + +* Number of unique alpha determinants 4046 +* Number of unique beta determinants 4048 + +.. >>>>> [ RES MEM : 13.961369 GB ] [ VIRT MEM : 37.778965 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 304.957951 s ] [ CPU TIME: 6816.658226 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) 0.3924364224076271E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.2625570504 0.016048 0.124E-01 + 2 -231.3133473851 0.010058 0.351E-03 + 3 -231.3145684097 0.010373 0.510E-04 + 4 -231.3146575428 0.010327 0.762E-05 + 5 -231.3146705170 0.010351 0.546E-06 + 6 -231.3146724226 0.010364 0.627E-07 + 7 -231.3146726710 0.010370 0.697E-08 + 8 -231.3146727002 0.010371 0.956E-09 + 9 -231.3146727043 0.010371 0.143E-09 + 10 -231.3146727049 0.010371 0.153E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 13.988876 GB ] [ VIRT MEM : 38.070194 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 305.534446 s ] [ CPU TIME: 6858.042026 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 13.969677 GB ] [ VIRT MEM : 38.047043 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 305.537059 s ] [ CPU TIME: 6858.230145 s ] <<<<< .. + +* Energy of state 1 -231.3146727048843 +* S^2 of state 1 0.1037092310029850E-01 +* Saved determinants 20480 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 13.974339 GB ] [ VIRT MEM : 38.050953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 307.102772 s ] [ CPU TIME: 6901.613926 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.974339 GB ] [ VIRT MEM : 38.050953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 307.103232 s ] [ CPU TIME: 6901.647135 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* PT2 Energy denominator -231.3146727048843 + +.. >>>>> [ RES MEM : 13.975018 GB ] [ VIRT MEM : 38.050953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 309.285139 s ] [ CPU TIME: 6940.708141 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 13.975018 GB ] [ VIRT MEM : 38.050953 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 309.285482 s ] [ CPU TIME: 6940.708429 s ] <<<<< .. + +* Number of selectors 20480 +* Number of comb teeth 100 +* pt2_n_tasks_max 3 +* Number of tasks 21144 +* Number of fragmented tasks 332 +* Number of threads for PT2 72 +* Memory (Gb) 0.2288920342922211 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.4702147080 0.959E-03 0.9355423959 0.0285087690 13.0131 + 6 -231.4699842443 0.348E-03 0.9336411252 0.0284798904 14.2731 + 7 -231.4698314313 0.332E-03 0.9319529037 0.0284707180 15.6054 + 8 -231.4698249910 0.296E-03 0.9325568984 0.0284542335 17.8889 + 9 -231.4700392059 0.359E-03 0.9336619714 0.0284921298 19.5282 + 12 -231.4700630377 0.307E-03 0.9338281978 0.0284936863 20.8010 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.237309 GB ] [ VIRT MEM : 38.278458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 338.607753 s ] [ CPU TIME: 8498.625086 s ] <<<<< .. + +* Number of generators 20480 + +.. >>>>> [ RES MEM : 14.237309 GB ] [ VIRT MEM : 38.278458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 338.608109 s ] [ CPU TIME: 8498.625389 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 0.7968197786093243 + +Summary at N_det = 20480 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.31467270 +# PT2 -0.15536581 0.00028328 +# rPT2 -0.15106251 0.00027543 +# +# E+PT2 -231.47003852 0.00028328 +# E+rPT2 -231.46573521 0.00027543 +# ============ ============================= + + N_det = 20480 + N_states = 1 + + * State 1 + < S^2 > = 1.037092310029850E-002 + E = -231.314672704884 + Variance = 0.933861624174668 + PT norm = 0.168780625298688 + PT2 = -0.155365811634291 + rPT2 = -0.151062509122299 + E+PT2 = -231.470038516519 +/- 2.832797753367002E-004 + E+rPT2 = -231.465735214007 +/- 2.754335281090773E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.281130335950 + Vee = 278.949772900417 + Vecp = 0.000000000000000E+000 + T = 231.136866169801 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1849 -231.54706043 + -0.2244 -231.54484241 + -0.2668 -231.54333447 + -0.3050 -231.54085227 + -0.3473 -231.53571573 + -0.3868 -231.53088888 + -0.4245 -231.52573755 + =========== =================== + +* Number of unique alpha determinants 7725 +* Number of unique beta determinants 7728 + +.. >>>>> [ RES MEM : 14.239021 GB ] [ VIRT MEM : 38.278458 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 343.288162 s ] [ CPU TIME: 8592.975498 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) 0.7727557793259621E-01 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.3146815062 0.010366 0.862E-02 + 2 -231.3522013560 0.006294 0.295E-03 + 3 -231.3531474215 0.006441 0.547E-04 + 4 -231.3532295398 0.006416 0.695E-05 + 5 -231.3532434685 0.006416 0.466E-06 + 6 -231.3532452947 0.006417 0.590E-07 + 7 -231.3532455452 0.006419 0.955E-08 + 8 -231.3532455880 0.006420 0.157E-08 + 9 -231.3532455949 0.006421 0.217E-09 + 10 -231.3532455958 0.006421 0.245E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.282524 GB ] [ VIRT MEM : 38.323318 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 344.926326 s ] [ CPU TIME: 8710.628288 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.262463 GB ] [ VIRT MEM : 38.295479 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 344.929159 s ] [ CPU TIME: 8710.832240 s ] <<<<< .. + +* Energy of state 1 -231.3532455957700 +* S^2 of state 1 0.6420783580429086E-02 +* Saved determinants 40960 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.251625 GB ] [ VIRT MEM : 38.280743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.711925 s ] [ CPU TIME: 8762.521734 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 14.251625 GB ] [ VIRT MEM : 38.280743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 346.712409 s ] [ CPU TIME: 8762.556331 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* PT2 Energy denominator -231.3532455957700 + +.. >>>>> [ RES MEM : 14.252220 GB ] [ VIRT MEM : 38.280743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 348.883673 s ] [ CPU TIME: 8801.504994 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 14.252220 GB ] [ VIRT MEM : 38.280743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 348.884077 s ] [ CPU TIME: 8801.505341 s ] <<<<< .. + +* Number of selectors 40960 +* Number of comb teeth 100 +* pt2_n_tasks_max 5 +* Number of tasks 48304 +* Number of fragmented tasks 6249 +* Number of threads for PT2 72 +* Memory (Gb) 0.4507726848125458 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.4828798609 0.899E-03 0.8461849630 0.0216152346 14.7526 + 4 -231.4835161902 0.921E-03 0.8493767592 0.0217404643 15.8823 + 5 -231.4834560166 0.700E-03 0.8500351853 0.0217100551 17.3943 + 6 -231.4834513926 0.563E-03 0.8486220877 0.0217368071 19.6303 + 7 -231.4836543764 0.517E-03 0.8491972530 0.0217836715 21.0913 + 8 -231.4835292104 0.463E-03 0.8490155193 0.0217536068 23.2902 + 9 -231.4835146048 0.406E-03 0.8489479550 0.0217499845 25.4854 + 11 -231.4836009170 0.335E-03 0.8490567256 0.0217715754 27.3912 + 12 -231.4835900729 0.325E-03 0.8484989452 0.0217822546 30.0831 + 14 -231.4834745464 0.338E-03 0.8478270915 0.0217614326 31.2493 + 15 -231.4834742166 0.295E-03 0.8473538284 0.0217708759 32.8753 + 18 -231.4835261014 0.224E-03 0.8481452888 0.0217692706 35.8370 + 19 -231.4835581726 0.215E-03 0.8490013863 0.0217628902 37.5944 + 20 -231.4836321030 0.230E-03 0.8498813567 0.0217675345 40.1463 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.484989 GB ] [ VIRT MEM : 38.460884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.498756 s ] [ CPU TIME: 11715.095961 s ] <<<<< .. + +* Number of generators 40960 + +.. >>>>> [ RES MEM : 14.484989 GB ] [ VIRT MEM : 38.460884 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 397.499202 s ] [ CPU TIME: 11715.096351 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 0.8317922929515577 + +Summary at N_det = 40960 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.35324560 +# PT2 -0.13037928 0.00022493 +# rPT2 -0.12760297 0.00022014 +# +# E+PT2 -231.48362488 0.00022493 +# E+rPT2 -231.48084856 0.00022014 +# ============ ============================= + + N_det = 40960 + N_states = 1 + + * State 1 + < S^2 > = 6.420783580429086E-003 + E = -231.353245595770 + Variance = 0.850291995735330 + PT norm = 0.147504088926231 + PT2 = -0.130379284448816 + rPT2 = -0.127602968445498 + E+PT2 = -231.483624880219 +/- 2.249298794366472E-004 + E+rPT2 = -231.480848564216 +/- 2.201401889076320E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.267264461001 + Vee = 278.888866342365 + Vecp = 0.000000000000000E+000 + T = 231.145333962019 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1511 -231.56305428 + -0.1849 -231.55410756 + -0.2244 -231.54983738 + -0.2668 -231.54727545 + -0.3050 -231.54463755 + -0.3473 -231.54016598 + -0.3868 -231.53585637 + =========== =================== + +* Number of unique alpha determinants 14854 +* Number of unique beta determinants 14862 + +.. >>>>> [ RES MEM : 14.491310 GB ] [ VIRT MEM : 38.464794 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 404.719669 s ] [ CPU TIME: 11835.948366 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) 0.1526718102395535 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.3532510395 0.006422 0.573E-02 + 2 -231.3799122560 0.004326 0.275E-03 + 3 -231.3806166721 0.004439 0.565E-04 + 4 -231.3806945350 0.004440 0.419E-05 + 5 -231.3807060033 0.004433 0.324E-06 + 6 -231.3807074929 0.004429 0.525E-07 + 7 -231.3807077396 0.004429 0.943E-08 + 8 -231.3807077825 0.004430 0.143E-08 + 9 -231.3807077887 0.004430 0.204E-09 + 10 -231.3807077896 0.004430 0.306E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 14.573837 GB ] [ VIRT MEM : 38.563522 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 409.788165 s ] [ CPU TIME: 12199.971787 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 14.533703 GB ] [ VIRT MEM : 38.507851 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 409.793646 s ] [ CPU TIME: 12200.365836 s ] <<<<< .. + +* Energy of state 1 -231.3807077896143 +* S^2 of state 1 0.4430190341062336E-02 +* Saved determinants 81920 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 14.503017 GB ] [ VIRT MEM : 38.472652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412.387193 s ] [ CPU TIME: 12273.911442 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 14.503017 GB ] [ VIRT MEM : 38.472652 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 412.387781 s ] [ CPU TIME: 12273.953451 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* PT2 Energy denominator -231.3807077896143 + +.. >>>>> [ RES MEM : 14.512394 GB ] [ VIRT MEM : 38.482441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.616172 s ] [ CPU TIME: 12313.544725 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 14.512394 GB ] [ VIRT MEM : 38.482441 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 414.616659 s ] [ CPU TIME: 12313.545153 s ] <<<<< .. + +* Number of selectors 81920 +* Number of comb teeth 100 +* pt2_n_tasks_max 9 +* Number of tasks 100000 +* Number of fragmented tasks 7858 +* Number of threads for PT2 72 +* Memory (Gb) 0.8945339858531952 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.4934921673 0.899E-03 0.7841957621 0.0173120240 21.4284 + 4 -231.4940524878 0.860E-03 0.7902976672 0.0173556073 27.4115 + 6 -231.4936140698 0.689E-03 0.7853113204 0.0173253973 32.7504 + 8 -231.4936173174 0.497E-03 0.7837364488 0.0173536364 38.7772 + 9 -231.4938566991 0.499E-03 0.7858290168 0.0173798980 41.3093 + 12 -231.4940850828 0.618E-03 0.7879036080 0.0174092616 45.0663 + 14 -231.4942590756 0.554E-03 0.7896091720 0.0174277720 50.5022 + 15 -231.4941167575 0.531E-03 0.7886216004 0.0174051452 51.6263 + 18 -231.4942287430 0.444E-03 0.7893082643 0.0174244586 53.1117 + 19 -231.4942857452 0.418E-03 0.7895488693 0.0174352556 57.0550 + 20 -231.4942215373 0.402E-03 0.7888628655 0.0174296937 60.8858 + 23 -231.4943514001 0.368E-03 0.7900276256 0.0174453821 62.1703 + 24 -231.4943552366 0.352E-03 0.7900703324 0.0174450130 64.9353 + 26 -231.4943147245 0.327E-03 0.7897437969 0.0174399978 66.5663 + 27 -231.4943931225 0.325E-03 0.7903518294 0.0174506735 70.2296 + 29 -231.4942807218 0.322E-03 0.7893660060 0.0174377891 73.6592 + 30 -231.4942804788 0.311E-03 0.7891729892 0.0174408178 76.9819 + 32 -231.4943959128 0.282E-03 0.7898241615 0.0174606831 79.4373 + 33 -231.4943426630 0.281E-03 0.7892232649 0.0174567133 81.0826 + 34 -231.4942696648 0.282E-03 0.7885678423 0.0174485255 83.1146 + 36 -231.4942237781 0.289E-03 0.7880264922 0.0174451639 84.6903 + 37 -231.4941588565 0.288E-03 0.7874470430 0.0174375192 88.0013 + 39 -231.4940052971 0.289E-03 0.7863529160 0.0174151412 89.0703 + 40 -231.4939935760 0.281E-03 0.7863684877 0.0174115084 90.4033 + 42 -231.4940974190 0.286E-03 0.7871786906 0.0174246752 94.4756 + 44 -231.4940379003 0.286E-03 0.7868801537 0.0174141649 96.6443 + 47 -231.4940461584 0.271E-03 0.7869909028 0.0174140874 99.4993 + 49 -231.4940440309 0.260E-03 0.7869165204 0.0174150024 100.8033 + 50 -231.4940443845 0.235E-03 0.7866919527 0.0174191254 102.4188 + 51 -231.4940413009 0.230E-03 0.7866195989 0.0174195629 104.6603 + 54 -231.4940268006 0.241E-03 0.7863817051 0.0174196029 108.5804 + 58 -231.4939844080 0.215E-03 0.7859507136 0.0174157161 110.8953 + 61 -231.4939957940 0.201E-03 0.7859409386 0.0174190321 114.5502 + 63 -231.4940046380 0.197E-03 0.7858960330 0.0174224076 116.0552 + 67 -231.4939560241 0.184E-03 0.7855798921 0.0174152632 117.2835 + 68 -231.4939758980 0.183E-03 0.7858148736 0.0174165703 119.4973 + 69 -231.4939988576 0.182E-03 0.7859757859 0.0174197612 121.4804 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.331272 GB ] [ VIRT MEM : 39.200314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 544.753061 s ] [ CPU TIME: 21071.374589 s ] <<<<< .. + +* Number of generators 81920 + +.. >>>>> [ RES MEM : 15.331272 GB ] [ VIRT MEM : 39.200314 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 544.753550 s ] [ CPU TIME: 21071.375020 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 0.8553670090409733 + +Summary at N_det = 81920 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.38070779 +# PT2 -0.11327817 0.00017940 +# rPT2 -0.11133869 0.00017633 +# +# E+PT2 -231.49398596 0.00017940 +# E+rPT2 -231.49204648 0.00017633 +# ============ ============================= + + N_det = 81920 + N_states = 1 + + * State 1 + < S^2 > = 4.430190341062336E-003 + E = -231.380707789614 + Variance = 0.785794441573850 + PT norm = 0.131983531801714 + PT2 = -0.113278174236577 + rPT2 = -0.111338692878256 + E+PT2 = -231.493985963851 +/- 1.794035429016314E-004 + E+rPT2 = -231.492046482493 +/- 1.763319024076053E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.282945293420 + Vee = 278.848916991928 + Vecp = 0.000000000000000E+000 + T = 231.173501951030 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1276 -231.56870293 + -0.1511 -231.56548428 + -0.1849 -231.55828567 + -0.2244 -231.55369328 + -0.2668 -231.55071105 + -0.3050 -231.54799360 + -0.3473 -231.54392169 + =========== =================== + +* Number of unique beta determinants 28446 +* Number of unique alpha determinants 28426 + +.. >>>>> [ RES MEM : 15.347984 GB ] [ VIRT MEM : 39.203281 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 557.074849 s ] [ CPU TIME: 21298.841509 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) 0.3014436326920986 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.3807082697 0.004430 0.366E-02 + 2 -231.3989452572 0.003015 0.202E-03 + 3 -231.3994701306 0.003055 0.425E-04 + 4 -231.3995339191 0.003043 0.389E-05 + 5 -231.3995446130 0.003025 0.299E-06 + 6 -231.3995460123 0.003022 0.516E-07 + 7 -231.3995462710 0.003022 0.116E-07 + 8 -231.3995463256 0.003022 0.190E-08 + 9 -231.3995463336 0.003022 0.243E-09 + 10 -231.3995463347 0.003022 0.305E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 15.538544 GB ] [ VIRT MEM : 39.426949 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 640.005674 s ] [ CPU TIME: 22595.180661 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 15.458046 GB ] [ VIRT MEM : 39.316101 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 640.020689 s ] [ CPU TIME: 22596.259428 s ] <<<<< .. + +* Energy of state 1 -231.3995463346758 +* S^2 of state 1 0.3021964000898352E-02 +* Saved determinants 163840 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 15.389416 GB ] [ VIRT MEM : 39.242367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.452421 s ] [ CPU TIME: 22680.105910 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 15.389416 GB ] [ VIRT MEM : 39.242367 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 643.453216 s ] [ CPU TIME: 22680.163275 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* PT2 Energy denominator -231.3995463346758 + +.. >>>>> [ RES MEM : 15.410805 GB ] [ VIRT MEM : 39.262882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 645.666051 s ] [ CPU TIME: 22721.578384 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 15.410805 GB ] [ VIRT MEM : 39.262882 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 645.666733 s ] [ CPU TIME: 22721.579003 s ] <<<<< .. + +* Number of selectors 163840 +* Number of comb teeth 100 +* pt2_n_tasks_max 17 +* Number of tasks 197178 +* Number of fragmented tasks 9271 +* Number of threads for PT2 72 +* Memory (Gb) 1.782056587934494 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5010907318 0.338E-03 0.7331359814 0.0147321238 41.3841 + 4 -231.5016605015 0.664E-03 0.7360145052 0.0148344056 47.5474 + 5 -231.5014090838 0.560E-03 0.7343867194 0.0147961933 51.5517 + 6 -231.5018449292 0.541E-03 0.7365855518 0.0148752288 54.1512 + 7 -231.5018819171 0.457E-03 0.7367153433 0.0148810946 57.1862 + 8 -231.5013576016 0.671E-03 0.7338969425 0.0147890986 62.8792 + 9 -231.5014733896 0.604E-03 0.7349361180 0.0148048969 69.6832 + 11 -231.5019140967 0.587E-03 0.7383751308 0.0148670205 72.4122 + 12 -231.5018822848 0.527E-03 0.7387742221 0.0148493752 74.5613 + 14 -231.5018478181 0.477E-03 0.7387825996 0.0148411051 80.0042 + 15 -231.5020653100 0.496E-03 0.7402235502 0.0148744110 87.3222 + 18 -231.5016948496 0.436E-03 0.7370743854 0.0148313188 91.5264 + 19 -231.5017206207 0.401E-03 0.7376335973 0.0148268408 96.7436 + 20 -231.5016618965 0.385E-03 0.7374772798 0.0148130054 100.3582 + 23 -231.5013748342 0.399E-03 0.7349095417 0.0147814481 102.7074 + 24 -231.5014049116 0.383E-03 0.7351170189 0.0147851282 106.1002 + 26 -231.5013880525 0.366E-03 0.7352368891 0.0147799152 111.1942 + 27 -231.5015303558 0.380E-03 0.7368449682 0.0147914027 117.1538 + 28 -231.5015300448 0.353E-03 0.7370531419 0.0147872871 120.7932 + 29 -231.5014749242 0.345E-03 0.7367817919 0.0147769996 123.5256 + 30 -231.5014843290 0.333E-03 0.7368041410 0.0147791218 125.1185 + 32 -231.5015434953 0.352E-03 0.7374480975 0.0147848710 129.7267 + 34 -231.5015910427 0.359E-03 0.7381523130 0.0147860093 134.9062 + 35 -231.5016294163 0.351E-03 0.7384861585 0.0147912527 138.3073 + 36 -231.5016529498 0.346E-03 0.7389892232 0.0147893043 139.5941 + 38 -231.5016997651 0.330E-03 0.7393665201 0.0147955168 143.9862 + 39 -231.5017153164 0.322E-03 0.7396432347 0.0147942121 146.9615 + 41 -231.5016986124 0.308E-03 0.7393833760 0.0147941573 151.3632 + 42 -231.5016093847 0.303E-03 0.7387916941 0.0147804097 153.4452 + 43 -231.5015965487 0.296E-03 0.7387084913 0.0147780596 155.5942 + 46 -231.5015570687 0.259E-03 0.7385803157 0.0147706836 157.8502 + 47 -231.5015633094 0.243E-03 0.7386556423 0.0147710428 161.5484 + 48 -231.5015508393 0.238E-03 0.7385819933 0.0147689954 163.1558 + 49 -231.5015231723 0.243E-03 0.7383415003 0.0147660520 167.7342 + 50 -231.5015478188 0.239E-03 0.7386786039 0.0147672596 169.2412 + 51 -231.5016047007 0.241E-03 0.7391653127 0.0147738670 171.4454 + 52 -231.5015550672 0.215E-03 0.7388620479 0.0147662562 173.2864 + 53 -231.5015517671 0.210E-03 0.7388080774 0.0147664031 174.3854 + 54 -231.5015609007 0.207E-03 0.7388025866 0.0147687782 177.7742 + 58 -231.5015433566 0.196E-03 0.7385862134 0.0147673155 180.5512 + 61 -231.5015291899 0.188E-03 0.7385467926 0.0147643088 183.6112 + 63 -231.5015544724 0.184E-03 0.7387968071 0.0147670595 188.3332 + 65 -231.5016195314 0.180E-03 0.7392916836 0.0147760635 191.0426 + 69 -231.5015829357 0.180E-03 0.7389446948 0.0147721353 195.8534 + 70 -231.5015902170 0.177E-03 0.7390386724 0.0147728301 198.4278 + 74 -231.5015399603 0.177E-03 0.7386042127 0.0147664579 202.5074 + 75 -231.5015369562 0.175E-03 0.7385695581 0.0147661102 204.0403 + 76 -231.5015232893 0.173E-03 0.7384468749 0.0147647171 205.5825 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.306351 GB ] [ VIRT MEM : 39.879742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 860.241516 s ] [ CPU TIME: 37496.299560 s ] <<<<< .. + +* Number of generators 163840 + +.. >>>>> [ RES MEM : 16.306351 GB ] [ VIRT MEM : 39.879742 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 860.242205 s ] [ CPU TIME: 37496.300190 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 0.8707972420264146 + +Summary at N_det = 163840 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.39954633 +# PT2 -0.10197695 0.00017329 +# rPT2 -0.10049320 0.00017077 +# +# E+PT2 -231.50152329 0.00017329 +# E+rPT2 -231.50003954 0.00017077 +# ============ ============================= + + N_det = 163840 + N_states = 1 + + * State 1 + < S^2 > = 3.021964000898352E-003 + E = -231.399546334676 + Variance = 0.738446874867669 + PT norm = 0.121510152157764 + PT2 = -0.101976954624084 + rPT2 = -0.100493200943944 + E+PT2 = -231.501523289300 +/- 1.732868991597972E-004 + E+rPT2 = -231.500039535620 +/- 1.707655934854300E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.275752361864 + Vee = 278.813154108843 + Vecp = 0.000000000000000E+000 + T = 231.183233357497 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1113 -231.57410234 + -0.1276 -231.57090019 + -0.1511 -231.56758157 + -0.1849 -231.56123597 + -0.2244 -231.55664652 + -0.2668 -231.55350178 + -0.3050 -231.55076909 + =========== =================== + +* Number of unique beta determinants 54254 +* Number of unique alpha determinants 54409 + +.. >>>>> [ RES MEM : 16.362625 GB ] [ VIRT MEM : 39.910515 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 877.978577 s ] [ CPU TIME: 37953.894713 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) 0.5954275205731392 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.3995464688 0.003022 0.220E-02 + 2 -231.4114196414 0.002409 0.146E-03 + 3 -231.4118119149 0.002470 0.307E-04 + 4 -231.4118644780 0.002473 0.386E-05 + 5 -231.4118753509 0.002456 0.381E-06 + 6 -231.4118772719 0.002453 0.885E-07 + 7 -231.4118777496 0.002454 0.219E-07 + 8 -231.4118778580 0.002455 0.362E-08 + 9 -231.4118778745 0.002455 0.534E-09 + 10 -231.4118778769 0.002455 0.885E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 16.461475 GB ] [ VIRT MEM : 40.069656 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 987.005395 s ] [ CPU TIME: 41544.753420 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.154053 GB ] [ VIRT MEM : 39.701969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 987.081598 s ] [ CPU TIME: 41550.227369 s ] <<<<< .. + +* Energy of state 1 -231.4118778768666 +* S^2 of state 1 0.2454565996944565E-02 +* Saved determinants 327680 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.157902 GB ] [ VIRT MEM : 39.701969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 992.037637 s ] [ CPU TIME: 41654.080315 s ] <<<<< .. + +* Number of generators 327651 + +.. >>>>> [ RES MEM : 16.157902 GB ] [ VIRT MEM : 39.701969 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 992.038791 s ] [ CPU TIME: 41654.163521 s ] <<<<< .. + +* Number of selectors 327651 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* PT2 Energy denominator -231.4118778768666 + +.. >>>>> [ RES MEM : 16.149502 GB ] [ VIRT MEM : 39.684868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 994.451585 s ] [ CPU TIME: 41707.333799 s ] <<<<< .. + +* Number of generators 327651 + +.. >>>>> [ RES MEM : 16.149502 GB ] [ VIRT MEM : 39.684868 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 994.452604 s ] [ CPU TIME: 41707.334756 s ] <<<<< .. + +* Number of selectors 327651 +* Number of comb teeth 100 +* pt2_n_tasks_max 33 +* Number of tasks 380983 +* Number of fragmented tasks 10274 +* Number of threads for PT2 72 +* Memory (Gb) 3.557101006694138 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5049093489 0.100E-02 0.6929104355 0.0129298670 84.8450 + 5 -231.5053655537 0.491E-03 0.6936415220 0.0130543095 97.2400 + 7 -231.5070479387 0.116E-02 0.7088987863 0.0132484730 111.9550 + 9 -231.5072107009 0.910E-03 0.7097050749 0.0132738325 124.5030 + 11 -231.5075846941 0.817E-03 0.7135782172 0.0133066618 131.7700 + 12 -231.5075620362 0.736E-03 0.7136005765 0.0132995123 137.6410 + 15 -231.5074979578 0.567E-03 0.7138914804 0.0132809098 158.7075 + 19 -231.5072606661 0.513E-03 0.7117486721 0.0132511414 172.4870 + 22 -231.5072074436 0.469E-03 0.7113584825 0.0132451574 182.4600 + 23 -231.5069843007 0.501E-03 0.7093079986 0.0132198386 187.5904 + 26 -231.5068150483 0.483E-03 0.7079371663 0.0131976635 189.2200 + 27 -231.5068540211 0.467E-03 0.7084557007 0.0131979872 192.2112 + 28 -231.5068311419 0.464E-03 0.7080326629 0.0131989379 210.1946 + 30 -231.5069149007 0.437E-03 0.7086931619 0.0132079626 214.6421 + 32 -231.5069571953 0.433E-03 0.7096595769 0.0132025199 225.6970 + 34 -231.5069364061 0.410E-03 0.7091225137 0.0132066166 232.0840 + 37 -231.5069664156 0.377E-03 0.7091624273 0.0132131009 245.4130 + 41 -231.5070340002 0.339E-03 0.7095267271 0.0132236230 259.6460 + 42 -231.5070445072 0.331E-03 0.7096853578 0.0132237552 266.5460 + 45 -231.5071790855 0.329E-03 0.7106028596 0.0132442670 267.7910 + 46 -231.5071476024 0.318E-03 0.7106657930 0.0132349488 271.0130 + 48 -231.5070765262 0.324E-03 0.7100384872 0.0132261622 282.7590 + 49 -231.5069861764 0.330E-03 0.7092118834 0.0132162306 286.0616 + 52 -231.5071200324 0.301E-03 0.7102690798 0.0132338285 296.5768 + 56 -231.5069728039 0.301E-03 0.7089095792 0.0132172825 304.1533 + 58 -231.5070478823 0.290E-03 0.7095830635 0.0132255509 306.6510 + 59 -231.5071079272 0.292E-03 0.7101687349 0.0132317698 312.7025 + 62 -231.5070321407 0.281E-03 0.7094472913 0.0132236666 323.0695 + 63 -231.5070860480 0.282E-03 0.7099404525 0.0132296082 327.8960 + 68 -231.5070026091 0.252E-03 0.7093492310 0.0132172834 332.6441 + 69 -231.5070436069 0.252E-03 0.7097604163 0.0132213853 334.6880 + 71 -231.5070262487 0.249E-03 0.7095528179 0.0132202911 336.4457 + 73 -231.5070070547 0.237E-03 0.7094519241 0.0132172314 345.8680 + 78 -231.5070824017 0.236E-03 0.7100104291 0.0132279071 353.5663 + 80 -231.5070974883 0.235E-03 0.7100881157 0.0132301012 363.4460 + 82 -231.5070608106 0.232E-03 0.7097505343 0.0132263165 366.4580 + 84 -231.5070603160 0.226E-03 0.7097499866 0.0132260599 373.4790 + 86 -231.5070996560 0.209E-03 0.7101540387 0.0132292464 377.4190 + 87 -231.5070931702 0.207E-03 0.7101413854 0.0132276843 381.0430 + 93 -231.5069993694 0.205E-03 0.7091751648 0.0132183520 387.0333 + 97 -231.5069935678 0.200E-03 0.7091655990 0.0132170447 393.7238 + 98 -231.5070052877 0.198E-03 0.7092484745 0.0132187781 396.3574 + 105 -231.5070908476 0.192E-03 0.7100255453 0.0132280810 401.6450 + 107 -231.5070783924 0.189E-03 0.7099022558 0.0132265060 404.7400 + 108 -231.5070979029 0.188E-03 0.7101353920 0.0132280296 406.0210 + 110 -231.5070507569 0.188E-03 0.7096615581 0.0132233768 412.8658 + 111 -231.5070433023 0.187E-03 0.7095714589 0.0132227311 418.5023 + 112 -231.5070698610 0.187E-03 0.7097935869 0.0132260631 428.5161 + 118 -231.5070914804 0.170E-03 0.7099088508 0.0132296732 430.3172 + 122 -231.5070548305 0.166E-03 0.7094330168 0.0132276151 434.3510 + 123 -231.5070435025 0.165E-03 0.7092976551 0.0132268012 442.7505 + 127 -231.5070764023 0.159E-03 0.7095751706 0.0132308447 453.5939 + 128 -231.5070839537 0.158E-03 0.7096264958 0.0132318377 455.3419 + 129 -231.5070919456 0.157E-03 0.7096699060 0.0132331148 458.7788 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.110817 GB ] [ VIRT MEM : 40.228355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1463.148941 s ] [ CPU TIME: 74680.848776 s ] <<<<< .. + +* Number of generators 327651 + +.. >>>>> [ RES MEM : 17.110817 GB ] [ VIRT MEM : 40.228355 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1463.149995 s ] [ CPU TIME: 74680.849782 s ] <<<<< .. + +* Number of selectors 327651 +* 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 0.8800825843223382 + +Summary at N_det = 327680 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.41187788 +# PT2 -0.09521072 0.00015443 +# rPT2 -0.09396731 0.00015242 +# +# E+PT2 -231.50708860 0.00015443 +# E+rPT2 -231.50584519 0.00015242 +# ============ ============================= + + N_det = 327680 + N_states = 1 + + * State 1 + < S^2 > = 2.454565996944565E-003 + E = -231.411877876867 + Variance = 0.709651054904304 + PT norm = 0.115031966044465 + PT2 = -9.521071979789762E-002 + rPT2 = -9.396731114642110E-002 + E+PT2 = -231.507088596665 +/- 1.544338491363038E-004 + E+rPT2 = -231.505845188013 +/- 1.524170133797366E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.260219078244 + Vee = 278.779000092215 + Vecp = 0.000000000000000E+000 + T = 231.189522548315 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.1005 -231.58944169 + -0.1113 -231.57968672 + -0.1276 -231.57440516 + -0.1511 -231.57023156 + -0.1849 -231.56398277 + -0.2244 -231.55929282 + -0.2668 -231.55600477 + =========== =================== + +* Number of unique beta determinants 104362 +* Number of unique alpha determinants 105379 + +.. >>>>> [ RES MEM : 17.143360 GB ] [ VIRT MEM : 40.211239 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1491.338292 s ] [ CPU TIME: 75990.305705 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) 1.180571123957634 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4118778980 0.002455 0.119E-02 + 2 -231.4188943900 0.002387 0.799E-04 + 3 -231.4191327048 0.002460 0.173E-04 + 4 -231.4191635246 0.002467 0.245E-05 + 5 -231.4191702751 0.002454 0.227E-06 + 6 -231.4191714186 0.002452 0.473E-07 + 7 -231.4191716755 0.002454 0.128E-07 + 8 -231.4191717413 0.002455 0.280E-08 + 9 -231.4191717543 0.002455 0.518E-09 + 10 -231.4191717566 0.002455 0.896E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 17.722046 GB ] [ VIRT MEM : 40.909962 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1719.215616 s ] [ CPU TIME: 87591.754658 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.106972 GB ] [ VIRT MEM : 40.176064 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1719.295240 s ] [ CPU TIME: 87597.473718 s ] <<<<< .. + +* Energy of state 1 -231.4191717566201 +* S^2 of state 1 0.2454831241833057E-02 +* Saved determinants 655360 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.987804 GB ] [ VIRT MEM : 40.054554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1727.648536 s ] [ CPU TIME: 87730.130552 s ] <<<<< .. + +* Number of generators 655349 + +.. >>>>> [ RES MEM : 16.987804 GB ] [ VIRT MEM : 40.054554 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1727.650402 s ] [ CPU TIME: 87730.264822 s ] <<<<< .. + +* Number of selectors 655349 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* PT2 Energy denominator -231.4191717566201 + +.. >>>>> [ RES MEM : 17.095249 GB ] [ VIRT MEM : 40.148315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1730.080554 s ] [ CPU TIME: 87783.514752 s ] <<<<< .. + +* Number of generators 655349 + +.. >>>>> [ RES MEM : 17.095249 GB ] [ VIRT MEM : 40.148315 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 1730.082266 s ] [ CPU TIME: 87783.516402 s ] <<<<< .. + +* Number of selectors 655349 +* Number of comb teeth 100 +* pt2_n_tasks_max 66 +* Number of tasks 758487 +* Number of fragmented tasks 11022 +* Number of threads for PT2 72 +* Memory (Gb) 7.107228678576648 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5090521293 0.691E-03 0.6799080657 0.0122024954 165.7721 + 4 -231.5094220033 0.616E-03 0.6827402454 0.0122525536 178.7531 + 5 -231.5097442678 0.598E-03 0.6854162844 0.0122903498 184.1234 + 6 -231.5097969414 0.445E-03 0.6846720384 0.0123232648 194.4501 + 7 -231.5103430830 0.681E-03 0.6882590359 0.0124094840 206.1361 + 8 -231.5104670277 0.548E-03 0.6906507305 0.0123997406 236.6501 + 9 -231.5107055026 0.543E-03 0.6924271647 0.0124324887 238.5731 + 10 -231.5109600072 0.588E-03 0.6946685683 0.0124665178 246.5441 + 11 -231.5111986194 0.580E-03 0.6963456262 0.0125002371 253.0216 + 13 -231.5107791398 0.548E-03 0.6922358170 0.0124644896 254.5651 + 14 -231.5110235878 0.564E-03 0.6942879772 0.0124971954 275.3201 + 15 -231.5107161501 0.611E-03 0.6914985204 0.0124628257 297.4331 + 18 -231.5106574903 0.538E-03 0.6907812024 0.0124568714 306.6691 + 20 -231.5104545742 0.497E-03 0.6891886309 0.0124298057 334.7901 + 22 -231.5104040374 0.466E-03 0.6892639348 0.0124141206 351.8588 + 24 -231.5102995781 0.437E-03 0.6883096630 0.0124025442 364.9481 + 27 -231.5102995739 0.409E-03 0.6882961804 0.0124035856 386.6263 + 28 -231.5103571206 0.398E-03 0.6885655486 0.0124139989 411.4641 + 30 -231.5102798575 0.381E-03 0.6880488532 0.0124011778 423.3981 + 34 -231.5103629709 0.357E-03 0.6887950406 0.0124107134 442.9054 + 35 -231.5103631863 0.334E-03 0.6885153308 0.0124155986 457.3461 + 37 -231.5103610014 0.318E-03 0.6887436708 0.0124123958 465.2913 + 38 -231.5103705616 0.311E-03 0.6892212668 0.0124079057 469.5141 + 41 -231.5104232474 0.284E-03 0.6898518719 0.0124125454 476.4250 + 43 -231.5103790023 0.272E-03 0.6897104242 0.0124035803 487.7391 + 45 -231.5103610064 0.266E-03 0.6894352314 0.0124040831 514.7131 + 47 -231.5103393549 0.260E-03 0.6894294657 0.0123977160 519.2181 + 49 -231.5103248963 0.243E-03 0.6889884864 0.0124010924 537.0850 + 52 -231.5103943277 0.239E-03 0.6896504337 0.0124095018 539.9748 + 58 -231.5102888399 0.216E-03 0.6888317264 0.0123940136 558.6571 + 60 -231.5103170154 0.211E-03 0.6889770222 0.0123994104 563.2361 + 62 -231.5104013313 0.230E-03 0.6896941433 0.0124105221 576.1011 + 63 -231.5104308950 0.229E-03 0.6898490541 0.0124157176 602.9751 + 65 -231.5104053290 0.222E-03 0.6898937350 0.0124087285 608.2411 + 67 -231.5104261001 0.213E-03 0.6900191697 0.0124120884 620.4481 + 68 -231.5104373722 0.210E-03 0.6901022130 0.0124135694 632.2751 + 77 -231.5104602623 0.183E-03 0.6903397003 0.0124153399 633.5051 + 80 -231.5104344764 0.178E-03 0.6899906662 0.0124143482 654.1301 + 81 -231.5104146545 0.177E-03 0.6897666000 0.0124128320 657.4210 + 84 -231.5103680680 0.177E-03 0.6892748039 0.0124085807 662.8520 + 85 -231.5103904150 0.176E-03 0.6894671537 0.0124112005 667.2436 + 87 -231.5102940880 0.175E-03 0.6886755157 0.0123991721 694.7720 + 89 -231.5102683049 0.172E-03 0.6883804233 0.0123972581 696.5621 + 91 -231.5102249688 0.172E-03 0.6880023269 0.0123919775 698.2793 + 92 -231.5102126707 0.167E-03 0.6879005036 0.0123901852 708.5605 + 93 -231.5102050030 0.165E-03 0.6877837121 0.0123899821 710.7245 + 97 -231.5101609778 0.162E-03 0.6874300735 0.0123846915 712.0807 + 98 -231.5101398703 0.162E-03 0.6871954829 0.0123829325 735.1250 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.532902 GB ] [ VIRT MEM : 40.020863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2475.592145 s ] [ CPU TIME: 140593.517334 s ] <<<<< .. + +* Number of generators 655349 + +.. >>>>> [ RES MEM : 17.532902 GB ] [ VIRT MEM : 40.020863 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2475.593862 s ] [ CPU TIME: 140593.518988 s ] <<<<< .. + +* Number of selectors 655349 +* 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 0.8857483788499703 + +Summary at N_det = 655360 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.41917176 +# PT2 -0.09100931 0.00015376 +# rPT2 -0.08989575 0.00015188 +# +# E+PT2 -231.51018106 0.00015376 +# E+rPT2 -231.50906750 0.00015188 +# ============ ============================= + + N_det = 655360 + N_states = 1 + + * State 1 + < S^2 > = 2.454831241833057E-003 + E = -231.419171756620 + Variance = 0.687601595462798 + PT norm = 0.111297865091760 + PT2 = -9.100930628793368E-002 + rPT2 = -8.989574834590497E-002 + E+PT2 = -231.510181062908 +/- 1.537585809719935E-004 + E+rPT2 = -231.509067504966 +/- 1.518772449198899E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.242205735419 + Vee = 278.752160142999 + Vecp = 0.000000000000000E+000 + T = 231.191055274953 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0940 -231.58021281 + -0.1005 -231.58606585 + -0.1113 -231.58065556 + -0.1276 -231.57590018 + -0.1511 -231.57174806 + -0.1849 -231.56577426 + -0.2244 -231.56114391 + =========== =================== + +* Number of unique beta determinants 205164 +* Number of unique alpha determinants 202768 + +.. >>>>> [ RES MEM : 17.650749 GB ] [ VIRT MEM : 40.191292 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 2540.946320 s ] [ CPU TIME: 144528.547846 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) 2.344492126256227 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4191717629 0.002455 0.575E-03 + 2 -231.4230258917 0.002619 0.384E-04 + 3 -231.4231508633 0.002680 0.824E-05 + 4 -231.4231655935 0.002686 0.121E-05 + 5 -231.4231689145 0.002677 0.104E-06 + 6 -231.4231694479 0.002676 0.180E-07 + 7 -231.4231695424 0.002677 0.442E-08 + 8 -231.4231695663 0.002677 0.116E-08 + 9 -231.4231695721 0.002677 0.240E-09 + 10 -231.4231695732 0.002677 0.443E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 18.141197 GB ] [ VIRT MEM : 40.905399 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3136.987318 s ] [ CPU TIME: 181765.861491 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 16.910748 GB ] [ VIRT MEM : 39.439079 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3137.140483 s ] [ CPU TIME: 181771.781647 s ] <<<<< .. + +* Energy of state 1 -231.4231695731912 +* S^2 of state 1 0.2677250751924019E-02 +* Saved determinants 1310720 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.681995 GB ] [ VIRT MEM : 39.211540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3152.925051 s ] [ CPU TIME: 181985.093756 s ] <<<<< .. + +* Number of generators 1310631 + +.. >>>>> [ RES MEM : 16.681995 GB ] [ VIRT MEM : 39.211540 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3152.928460 s ] [ CPU TIME: 181985.338871 s ] <<<<< .. + +* Number of selectors 1310631 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* PT2 Energy denominator -231.4231695731912 + +.. >>>>> [ RES MEM : 16.911446 GB ] [ VIRT MEM : 39.412746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3156.174974 s ] [ CPU TIME: 182057.143454 s ] <<<<< .. + +* Number of generators 1310631 + +.. >>>>> [ RES MEM : 16.911446 GB ] [ VIRT MEM : 39.412746 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3156.178275 s ] [ CPU TIME: 182057.146690 s ] <<<<< .. + +* Number of selectors 1310631 +* Number of comb teeth 100 +* pt2_n_tasks_max 132 +* Number of tasks 1480035 +* Number of fragmented tasks 11447 +* Number of threads for PT2 72 +* Memory (Gb) 14.20748093489557 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5114273711 0.737E-03 0.6736374415 0.0118711952 338.2661 + 5 -231.5121016282 0.631E-03 0.6775724481 0.0119782759 386.7521 + 6 -231.5123323814 0.573E-03 0.6794466405 0.0120108876 399.1911 + 7 -231.5126433070 0.580E-03 0.6807594109 0.0120708910 408.7271 + 8 -231.5125137299 0.473E-03 0.6806245077 0.0120344967 465.4901 + 9 -231.5123233083 0.491E-03 0.6785055274 0.0120186592 469.3139 + 10 -231.5122123104 0.458E-03 0.6773043717 0.0120087787 474.0461 + 12 -231.5122984787 0.389E-03 0.6775662830 0.0120284104 549.2471 + 13 -231.5120148889 0.452E-03 0.6750701506 0.0119911501 569.6662 + 14 -231.5122261571 0.470E-03 0.6772890500 0.0120145668 571.0501 + 18 -231.5125629181 0.446E-03 0.6796146749 0.0120646621 613.1592 + 19 -231.5124325538 0.431E-03 0.6793890166 0.0120366651 627.9425 + 20 -231.5124410609 0.389E-03 0.6797844961 0.0120330104 650.7091 + 21 -231.5125478809 0.385E-03 0.6808633139 0.0120424499 685.7811 + 22 -231.5123959377 0.398E-03 0.6799203182 0.0120181700 695.4052 + 25 -231.5123851130 0.388E-03 0.6796319939 0.0120221219 714.7321 + 26 -231.5123264568 0.377E-03 0.6790815732 0.0120152283 752.9831 + 28 -231.5121727133 0.365E-03 0.6769667807 0.0120090436 754.6152 + 29 -231.5122046090 0.354E-03 0.6772525199 0.0120115603 823.5553 + 31 -231.5121792825 0.332E-03 0.6772676803 0.0120054135 870.4242 + 33 -231.5121798620 0.334E-03 0.6774565670 0.0120027488 903.7091 + 41 -231.5121780987 0.289E-03 0.6774316175 0.0119989532 959.3141 + 42 -231.5122085986 0.284E-03 0.6775610984 0.0120054838 960.6292 + 43 -231.5121752273 0.262E-03 0.6772977325 0.0120010184 1027.3712 + 46 -231.5120732367 0.247E-03 0.6765590589 0.0119876868 1074.0832 + 50 -231.5120585262 0.224E-03 0.6762915625 0.0119880475 1107.4172 + 58 -231.5120429825 0.227E-03 0.6763806775 0.0119835160 1146.7156 + 63 -231.5120637432 0.191E-03 0.6765150455 0.0119874311 1194.1122 + 69 -231.5122226640 0.188E-03 0.6781176975 0.0120031260 1238.5113 + 75 -231.5120838091 0.181E-03 0.6768463721 0.0119870593 1244.8153 + 77 -231.5120248808 0.185E-03 0.6761883313 0.0119822777 1255.4372 + 80 -231.5120562590 0.186E-03 0.6763298891 0.0119877269 1280.8172 + 83 -231.5120413268 0.184E-03 0.6762130473 0.0119853664 1307.6492 + 87 -231.5120019578 0.177E-03 0.6757617530 0.0119821277 1343.9112 + 88 -231.5119992646 0.175E-03 0.6757786502 0.0119813909 1349.3372 + 89 -231.5119932587 0.173E-03 0.6757219945 0.0119806101 1354.4511 + 91 -231.5120361600 0.172E-03 0.6761379006 0.0119851134 1389.5773 + 100 -231.5121516648 0.175E-03 0.6771950578 0.0119978222 1402.9514 + 104 -231.5121799430 0.162E-03 0.6775370467 0.0119995019 1461.7155 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.035728 GB ] [ VIRT MEM : 40.185612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4632.202949 s ] [ CPU TIME: 286958.279554 s ] <<<<< .. + +* Number of generators 1310631 + +.. >>>>> [ RES MEM : 18.035728 GB ] [ VIRT MEM : 40.185612 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4632.206119 s ] [ CPU TIME: 286958.282659 s ] <<<<< .. + +* Number of selectors 1310631 +* 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 0.8885064835339245 + +Summary at N_det = 1310720 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.42316957 +# PT2 -0.08901037 0.00016157 +# rPT2 -0.08795495 0.00015966 +# +# E+PT2 -231.51217994 0.00016157 +# E+rPT2 -231.51112453 0.00015966 +# ============ ============================= + + N_det = 1310720 + N_states = 1 + + * State 1 + < S^2 > = 2.677250751924019E-003 + E = -231.423169573191 + Variance = 0.677537046716960 + PT norm = 0.109542237804084 + PT2 = -8.901036976231648E-002 + rPT2 = -8.795495412640547E-002 + E+PT2 = -231.512179942953 +/- 1.615732191610170E-004 + E+rPT2 = -231.511124527318 +/- 1.596574097749604E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.236943264225 + Vee = 278.739685582508 + Vecp = 0.000000000000000E+000 + T = 231.194269547678 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0899 -231.60434683 + -0.0940 -231.58703269 + -0.1005 -231.58767966 + -0.1113 -231.58226035 + -0.1276 -231.57737029 + -0.1511 -231.57308899 + -0.1849 -231.56723183 + =========== =================== + +* Number of unique beta determinants 379679 +* Number of unique alpha determinants 391974 + +.. >>>>> [ RES MEM : 17.457130 GB ] [ VIRT MEM : 39.831562 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 4794.664257 s ] [ CPU TIME: 297542.781591 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) 4.634639110416174 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4231695744 0.002677 0.295E-03 + 2 -231.4254396896 0.003066 0.171E-04 + 3 -231.4254970941 0.003123 0.365E-05 + 4 -231.4255026291 0.003132 0.317E-06 + 5 -231.4255036101 0.003130 0.283E-07 + 6 -231.4255037678 0.003130 0.527E-08 + 7 -231.4255037945 0.003131 0.117E-08 + 8 -231.4255038008 0.003131 0.305E-09 + 9 -231.4255038024 0.003131 0.712E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 19.886440 GB ] [ VIRT MEM : 42.848984 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6159.773904 s ] [ CPU TIME: 388388.426212 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 17.542828 GB ] [ VIRT MEM : 39.917820 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6160.062797 s ] [ CPU TIME: 388395.363061 s ] <<<<< .. + +* Energy of state 1 -231.4255038023815 +* S^2 of state 1 0.3131030777733703E-02 +* Saved determinants 2621440 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 16.714073 GB ] [ VIRT MEM : 38.841282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6190.716717 s ] [ CPU TIME: 388746.882225 s ] <<<<< .. + +* Number of generators 2621098 + +.. >>>>> [ RES MEM : 16.714073 GB ] [ VIRT MEM : 38.841282 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6190.722838 s ] [ CPU TIME: 388747.321621 s ] <<<<< .. + +* Number of selectors 2621098 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* PT2 Energy denominator -231.4255038023815 + +.. >>>>> [ RES MEM : 17.102627 GB ] [ VIRT MEM : 39.160889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6194.313608 s ] [ CPU TIME: 388847.152630 s ] <<<<< .. + +* Number of generators 2621098 + +.. >>>>> [ RES MEM : 17.102627 GB ] [ VIRT MEM : 39.160889 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 6194.319386 s ] [ CPU TIME: 388847.158336 s ] <<<<< .. + +* Number of selectors 2621098 +* Number of comb teeth 100 +* pt2_n_tasks_max 263 +* Number of tasks 2908487 +* Number of fragmented tasks 11634 +* Number of threads for PT2 72 +* Memory (Gb) 28.40794604443014 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5128814990 0.296E-02 0.6637571925 0.0117805667 561.7666 + 4 -231.5130053255 0.199E-02 0.6670960621 0.0117730744 651.5003 + 5 -231.5136283604 0.156E-02 0.6751157859 0.0117995899 661.6324 + 6 -231.5134833690 0.134E-02 0.6733006284 0.0117930289 825.6251 + 8 -231.5139024026 0.105E-02 0.6762429926 0.0118536946 884.9894 + 9 -231.5139330919 0.920E-03 0.6766768602 0.0118561166 930.7035 + 10 -231.5135208674 0.897E-03 0.6733972010 0.0118012216 933.4231 + 12 -231.5136719299 0.788E-03 0.6738443851 0.0118412988 987.8117 + 13 -231.5134200780 0.760E-03 0.6712351676 0.0118137323 1028.6162 + 14 -231.5133873053 0.703E-03 0.6703437232 0.0118198139 1045.7390 + 15 -231.5135124666 0.666E-03 0.6713840810 0.0118347978 1185.5998 + 18 -231.5136278459 0.535E-03 0.6730821547 0.0118389890 1243.7731 + 19 -231.5133915431 0.550E-03 0.6707836739 0.0118147636 1273.8980 + 20 -231.5133188694 0.518E-03 0.6705171557 0.0118002809 1333.2594 + 21 -231.5131372318 0.525E-03 0.6689462309 0.0117776839 1369.9984 + 24 -231.5132004437 0.483E-03 0.6697169491 0.0117840509 1376.7872 + 25 -231.5130860941 0.477E-03 0.6687909975 0.0117685092 1472.3550 + 27 -231.5131912065 0.447E-03 0.6691304436 0.0117912167 1528.3501 + 28 -231.5133494602 0.459E-03 0.6704967146 0.0118114137 1541.7496 + 29 -231.5134087023 0.445E-03 0.6709420738 0.0118186724 1554.5640 + 30 -231.5133208232 0.439E-03 0.6700343879 0.0118104891 1672.9189 + 31 -231.5132600736 0.429E-03 0.6693978224 0.0118044107 1720.2751 + 32 -231.5134683939 0.465E-03 0.6712465303 0.0118286425 1756.9860 + 34 -231.5134297849 0.446E-03 0.6705410197 0.0118285375 1783.0000 + 35 -231.5134007679 0.431E-03 0.6702348892 0.0118255409 1804.0821 + 36 -231.5134332760 0.420E-03 0.6705646815 0.0118284354 1842.0710 + 37 -231.5134425141 0.408E-03 0.6707293415 0.0118284645 1863.5450 + 40 -231.5135114295 0.378E-03 0.6712969601 0.0118369724 1960.5329 + 41 -231.5134353765 0.380E-03 0.6705875982 0.0118288853 1999.8090 + 43 -231.5134007922 0.365E-03 0.6703900171 0.0118242566 2022.6757 + 44 -231.5133778888 0.357E-03 0.6700922756 0.0118229689 2062.3473 + 48 -231.5131358229 0.317E-03 0.6677918250 0.0117972626 2186.6890 + 51 -231.5131958577 0.303E-03 0.6684546964 0.0118021606 2196.2075 + 54 -231.5131132920 0.310E-03 0.6680663055 0.0117882834 2270.4250 + 59 -231.5131205351 0.301E-03 0.6681195408 0.0117888742 2294.1004 + 62 -231.5131095112 0.269E-03 0.6679593430 0.0117883096 2398.1471 + 68 -231.5131015474 0.251E-03 0.6678369543 0.0117889296 2548.4249 + 80 -231.5130980008 0.235E-03 0.6679281536 0.0117865166 2594.2861 + 82 -231.5130727192 0.231E-03 0.6676796559 0.0117838914 2598.7440 + 83 -231.5131254899 0.229E-03 0.6681045830 0.0117900990 2646.8909 + 84 -231.5131528192 0.228E-03 0.6683110274 0.0117938725 2659.2209 + 87 -231.5132059245 0.224E-03 0.6687647487 0.0118000044 2677.3970 + 88 -231.5131914342 0.222E-03 0.6686297383 0.0117983337 2693.5738 + 90 -231.5132368388 0.220E-03 0.6691431642 0.0118015467 2708.4364 + 93 -231.5132573561 0.217E-03 0.6691666585 0.0118063136 2735.3010 + 94 -231.5132264592 0.217E-03 0.6688803176 0.0118027457 2748.1309 + 95 -231.5132426375 0.215E-03 0.6689766287 0.0118051683 2769.0601 + 96 -231.5132231178 0.214E-03 0.6688073059 0.0118027727 2800.5291 + 97 -231.5132128613 0.212E-03 0.6687209680 0.0118016412 2802.9526 + 98 -231.5132003207 0.210E-03 0.6685776427 0.0118007173 2823.2480 + 100 -231.5131618514 0.193E-03 0.6681715769 0.0117969860 2887.7290 + 104 -231.5131480614 0.189E-03 0.6681253594 0.0117947120 2956.5502 + 111 -231.5131462273 0.180E-03 0.6681087817 0.0117945536 2982.9143 + 114 -231.5131916742 0.179E-03 0.6685235092 0.0117997838 3038.1273 + 118 -231.5131953272 0.170E-03 0.6684907567 0.0118016610 3064.9945 + 119 -231.5131780597 0.170E-03 0.6682927107 0.0118002787 3075.1530 + 120 -231.5131908363 0.169E-03 0.6683399451 0.0118027612 3095.9510 + 123 -231.5132057064 0.170E-03 0.6684569233 0.0118050260 3127.6261 + 124 -231.5131982584 0.169E-03 0.6684401104 0.0118035072 3137.4685 + 126 -231.5131781397 0.167E-03 0.6682361652 0.0118014485 3155.9231 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 18.972958 GB ] [ VIRT MEM : 40.659927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9367.704133 s ] [ CPU TIME: 612267.772190 s ] <<<<< .. + +* Number of generators 2621098 + +.. >>>>> [ RES MEM : 18.972958 GB ] [ VIRT MEM : 40.659927 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9367.709916 s ] [ CPU TIME: 612267.777900 s ] <<<<< .. + +* Number of selectors 2621098 +* 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 0.8903018540581576 + +Summary at N_det = 2621440 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.42550380 +# PT2 -0.08767434 0.00016711 +# rPT2 -0.08665172 0.00016516 +# +# E+PT2 -231.51317814 0.00016711 +# E+rPT2 -231.51215552 0.00016516 +# ============ ============================= + + N_det = 2621440 + N_states = 1 + + * State 1 + < S^2 > = 3.131030777733703E-003 + E = -231.425503802381 + Variance = 0.668236165209237 + PT norm = 0.108634471914131 + PT2 = -8.767433728488100E-002 + rPT2 = -8.665172145769609E-002 + E+PT2 = -231.513178139666 +/- 1.671124054266750E-004 + E+rPT2 = -231.512155523839 +/- 1.651632399581870E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.237291888704 + Vee = 278.733615698164 + Vecp = 0.000000000000000E+000 + T = 231.198353827311 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0880 -231.58070631 + -0.0899 -231.59544671 + -0.0940 -231.58754175 + -0.1005 -231.58781075 + -0.1113 -231.58292470 + -0.1276 -231.57818756 + -0.1511 -231.57393980 + =========== =================== + +* Number of unique beta determinants 696105 +* Number of unique alpha determinants 711726 + +.. >>>>> [ RES MEM : 18.043499 GB ] [ VIRT MEM : 40.426231 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 9762.720581 s ] [ CPU TIME: 639123.782590 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) 9.055798646062613 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4255038034 0.003131 0.254E-03 + 2 -231.4275468787 0.003637 0.138E-04 + 3 -231.4275924628 0.003693 0.296E-05 + 4 -231.4275966087 0.003702 0.184E-06 + 5 -231.4275972303 0.003701 0.182E-07 + 6 -231.4275973454 0.003702 0.478E-08 + 7 -231.4275973726 0.003702 0.118E-08 + 8 -231.4275973787 0.003702 0.254E-09 + 9 -231.4275973799 0.003702 0.547E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 23.157070 GB ] [ VIRT MEM : 46.715389 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13235.230721 s ] [ CPU TIME: 877160.077620 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 18.313499 GB ] [ VIRT MEM : 40.697796 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13235.774759 s ] [ CPU TIME: 877166.538208 s ] <<<<< .. + +* Energy of state 1 -231.4275973799491 +* S^2 of state 1 0.3701939815836588E-02 +* Saved determinants 5242880 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 17.647095 GB ] [ VIRT MEM : 39.136135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13297.783491 s ] [ CPU TIME: 877892.334648 s ] <<<<< .. + +* Number of generators 5241947 + +.. >>>>> [ RES MEM : 17.647095 GB ] [ VIRT MEM : 39.136135 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13297.795727 s ] [ CPU TIME: 877893.213719 s ] <<<<< .. + +* Number of selectors 5241947 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* PT2 Energy denominator -231.4275973799491 + +.. >>>>> [ RES MEM : 18.441826 GB ] [ VIRT MEM : 39.813213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13304.014758 s ] [ CPU TIME: 878109.640377 s ] <<<<< .. + +* Number of generators 5241947 + +.. >>>>> [ RES MEM : 18.441826 GB ] [ VIRT MEM : 39.813213 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 13304.026461 s ] [ CPU TIME: 878109.651994 s ] <<<<< .. + +* Number of selectors 5241947 +* Number of comb teeth 100 +* pt2_n_tasks_max 525 +* Number of tasks 5720350 +* Number of fragmented tasks 11763 +* Number of threads for PT2 72 +* Memory (Gb) 41.48089701939374 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5131047083 0.166E-02 0.6532820502 0.0114798570 919.6082 + 4 -231.5132090935 0.112E-02 0.6549713804 0.0114833981 1185.7315 + 5 -231.5131800329 0.875E-03 0.6547399130 0.0114732761 1302.1182 + 6 -231.5142298882 0.137E-02 0.6629561922 0.0116215516 1435.3612 + 7 -231.5146580662 0.123E-02 0.6651033141 0.0117014114 1701.1763 + 9 -231.5146279287 0.932E-03 0.6660713475 0.0116745180 1941.4662 + 12 -231.5145659473 0.719E-03 0.6658996869 0.0116592891 2132.3952 + 14 -231.5146669760 0.629E-03 0.6660392036 0.0116868033 2286.1733 + 15 -231.5145847061 0.591E-03 0.6650509279 0.0116817034 2380.9682 + 18 -231.5145610189 0.520E-03 0.6655385841 0.0116670905 2401.4693 + 19 -231.5145759603 0.492E-03 0.6653216866 0.0116739659 2516.0833 + 20 -231.5144257324 0.490E-03 0.6641900973 0.0116517703 2681.5042 + 21 -231.5145923219 0.463E-03 0.6657613594 0.0116697154 2694.9863 + 23 -231.5143174373 0.471E-03 0.6630314062 0.0116417705 2707.7117 + 24 -231.5143242855 0.462E-03 0.6628263309 0.0116487330 2839.6693 + 26 -231.5142549510 0.429E-03 0.6627065117 0.0116316554 2860.8877 + 27 -231.5143085384 0.416E-03 0.6627340674 0.0116451789 3065.5082 + 28 -231.5142383812 0.407E-03 0.6619807899 0.0116387577 3175.8433 + 29 -231.5142063635 0.394E-03 0.6616403601 0.0116363748 3218.2970 + 30 -231.5142634298 0.378E-03 0.6620498661 0.0116453704 3321.6533 + 31 -231.5142925199 0.366E-03 0.6623544088 0.0116472945 3360.3496 + 32 -231.5142757335 0.355E-03 0.6621685136 0.0116463177 3415.3523 + 33 -231.5141823277 0.352E-03 0.6614745198 0.0116315434 3535.2664 + 34 -231.5141664425 0.341E-03 0.6614235741 0.0116276173 3691.1022 + 35 -231.5141041551 0.335E-03 0.6606009649 0.0116249866 3711.8013 + 36 -231.5140579977 0.329E-03 0.6601540390 0.0116211511 3729.0093 + 39 -231.5140627708 0.314E-03 0.6606099556 0.0116155335 3751.5342 + 40 -231.5140343608 0.304E-03 0.6605491037 0.0116095011 3817.4752 + 41 -231.5139827510 0.301E-03 0.6600579964 0.0116040873 3957.6293 + 42 -231.5139805732 0.294E-03 0.6600903388 0.0116036727 4072.8743 + 43 -231.5139392566 0.288E-03 0.6595501382 0.0116018245 4153.1024 + 44 -231.5139905430 0.286E-03 0.6602842903 0.0116033563 4166.0692 + 46 -231.5139523526 0.274E-03 0.6601269717 0.0115959369 4209.6039 + 47 -231.5138847083 0.277E-03 0.6595390984 0.0115879104 4267.9152 + 48 -231.5138901922 0.271E-03 0.6595673258 0.0115885626 4370.9876 + 50 -231.5140341415 0.276E-03 0.6606844080 0.0116075286 4405.1862 + 52 -231.5141129881 0.273E-03 0.6614512434 0.0116165306 4504.1632 + 54 -231.5141585524 0.272E-03 0.6619128342 0.0116214797 4530.1982 + 55 -231.5141343229 0.268E-03 0.6617941020 0.0116172621 4534.9106 + 58 -231.5141504393 0.254E-03 0.6618788725 0.0116195306 4581.8497 + 60 -231.5141606020 0.258E-03 0.6618648467 0.0116221005 4650.3053 + 62 -231.5141301542 0.253E-03 0.6615295049 0.0116190327 4722.3833 + 67 -231.5141838379 0.245E-03 0.6620024994 0.0116260260 4904.7662 + 70 -231.5142067203 0.237E-03 0.6620025969 0.0116311773 4969.4402 + 74 -231.5141328034 0.231E-03 0.6613272641 0.0116234759 4972.5812 + 76 -231.5141219879 0.225E-03 0.6610788711 0.0116243781 5026.7712 + 78 -231.5141010190 0.224E-03 0.6609031322 0.0116213647 5090.1994 + 81 -231.5140990422 0.218E-03 0.6609903842 0.0116198043 5188.4035 + 82 -231.5140845318 0.216E-03 0.6608639530 0.0116177050 5206.6975 + 83 -231.5141128611 0.215E-03 0.6611405516 0.0116206967 5235.7438 + 85 -231.5141165693 0.214E-03 0.6610095527 0.0116237724 5267.6652 + 86 -231.5141082284 0.212E-03 0.6609000308 0.0116231961 5269.1324 + 87 -231.5141122486 0.209E-03 0.6608582475 0.0116247567 5351.4872 + 89 -231.5140859430 0.208E-03 0.6605872326 0.0116220709 5370.7867 + 91 -231.5140861815 0.204E-03 0.6606128274 0.0116218159 5388.3800 + 92 -231.5141103706 0.203E-03 0.6608728324 0.0116241890 5412.2183 + 93 -231.5141086513 0.200E-03 0.6608508114 0.0116239981 5431.5954 + 94 -231.5141138957 0.198E-03 0.6608906394 0.0116245055 5481.6936 + 96 -231.5141244232 0.197E-03 0.6609451346 0.0116259126 5494.6633 + 97 -231.5141293742 0.195E-03 0.6610236400 0.0116258748 5544.4173 + 98 -231.5141401036 0.182E-03 0.6611776057 0.0116263441 5576.1762 + 100 -231.5141472255 0.179E-03 0.6611983905 0.0116277937 5608.1852 + 103 -231.5141351111 0.176E-03 0.6610532650 0.0116269450 5629.5335 + 104 -231.5141115903 0.176E-03 0.6608808951 0.0116235757 5721.2821 + 105 -231.5141453367 0.171E-03 0.6610139590 0.0116301745 5728.4779 + 106 -231.5141525430 0.169E-03 0.6610792675 0.0116309327 5745.5769 + 107 -231.5141768333 0.170E-03 0.6612455873 0.0116346568 5765.0609 + 109 -231.5141753736 0.168E-03 0.6612597616 0.0116339273 5775.4987 + 110 -231.5141617592 0.167E-03 0.6611639570 0.0116319835 5790.4077 + 111 -231.5141194405 0.171E-03 0.6607732408 0.0116272637 5819.2017 + 112 -231.5141086942 0.170E-03 0.6607311458 0.0116252555 5834.3061 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 20.849083 GB ] [ VIRT MEM : 41.762798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19166.186862 s ] [ CPU TIME: 1295678.750429 s ] <<<<< .. + +* Number of generators 5241947 + +.. >>>>> [ RES MEM : 20.849083 GB ] [ VIRT MEM : 41.762798 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 19166.198852 s ] [ CPU TIME: 1295678.762332 s ] <<<<< .. + +* Number of selectors 5241947 +* 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 0.8918694548733882 + +Summary at N_det = 5242880 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.42759738 +# PT2 -0.08651131 0.00016995 +# rPT2 -0.08551716 0.00016799 +# +# E+PT2 -231.51410869 0.00016995 +# E+rPT2 -231.51311454 0.00016799 +# ============ ============================= + + N_det = 5242880 + N_states = 1 + + * State 1 + < S^2 > = 3.701939815836588E-003 + E = -231.427597379949 + Variance = 0.660731145778265 + PT norm = 0.107820478212650 + PT2 = -8.651131428741196E-002 + rPT2 = -8.551715550317257E-002 + E+PT2 = -231.514108694236 +/- 1.699455180798047E-004 + E+rPT2 = -231.513114535452 +/- 1.679925616251166E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.237916828761 + Vee = 278.728408833512 + Vecp = 0.000000000000000E+000 + T = 231.202092054453 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0867 -231.58539940 + -0.0880 -231.58285859 + -0.0899 -231.59189768 + -0.0940 -231.58752743 + -0.1005 -231.58777151 + -0.1113 -231.58333910 + -0.1276 -231.57876562 + =========== =================== + +* Number of unique beta determinants 1230279 +* Number of unique alpha determinants 1257609 + +.. >>>>> [ RES MEM : 20.594769 GB ] [ VIRT MEM : 42.776455 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 20415.751349 s ] [ CPU TIME: 1381301.709032 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) 17.62154675275087 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4275973809 0.003702 0.275E-03 + 2 -231.4298469544 0.004310 0.165E-04 + 3 -231.4299013911 0.004381 0.355E-05 + 4 -231.4299063829 0.004395 0.207E-06 + 5 -231.4299070867 0.004395 0.193E-07 + 6 -231.4299072081 0.004395 0.524E-08 + 7 -231.4299072380 0.004396 0.137E-08 + 8 -231.4299072451 0.004396 0.289E-09 + 9 -231.4299072466 0.004396 0.636E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 31.106720 GB ] [ VIRT MEM : 55.636265 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31503.703690 s ] [ CPU TIME: 2142116.329172 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 21.419228 GB ] [ VIRT MEM : 43.603046 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31504.646511 s ] [ CPU TIME: 2142123.458566 s ] <<<<< .. + +* Energy of state 1 -231.4299072465529 +* S^2 of state 1 0.4395775288294698E-02 +* Saved determinants 10485760 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 19.873196 GB ] [ VIRT MEM : 40.130482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31626.744130 s ] [ CPU TIME: 2143456.431595 s ] <<<<< .. + +* Number of generators 10483044 + +.. >>>>> [ RES MEM : 19.873196 GB ] [ VIRT MEM : 40.130482 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31626.768028 s ] [ CPU TIME: 2143458.148428 s ] <<<<< .. + +* Number of selectors 10483044 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4299072465529 + +.. >>>>> [ RES MEM : 21.457798 GB ] [ VIRT MEM : 41.482368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31636.771716 s ] [ CPU TIME: 2143857.738480 s ] <<<<< .. + +* Number of generators 10483044 + +.. >>>>> [ RES MEM : 21.457798 GB ] [ VIRT MEM : 41.482368 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 31636.795326 s ] [ CPU TIME: 2143857.761974 s ] <<<<< .. + +* Number of selectors 10483044 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 11204814 +* Number of fragmented tasks 11901 +* Number of threads for PT2 72 +* Memory (Gb) 42.02615366086363 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5149249536 0.285E-02 0.6559735259 0.0112929697 1826.0497 + 4 -231.5146559665 0.193E-02 0.6513776012 0.0112960512 2250.6319 + 5 -231.5147833505 0.137E-02 0.6535030093 0.0112985627 2658.4716 + 6 -231.5149822755 0.114E-02 0.6541075685 0.0113520673 2924.3512 + 7 -231.5147631833 0.968E-03 0.6505064153 0.0113531600 3293.0537 + 8 -231.5147383757 0.834E-03 0.6505747005 0.0113472694 3522.8817 + 9 -231.5143073328 0.849E-03 0.6465446493 0.0113023818 3817.0577 + 10 -231.5143059658 0.751E-03 0.6464990090 0.0113044109 3911.5356 + 12 -231.5143848722 0.674E-03 0.6472990583 0.0113143113 4072.2787 + 14 -231.5145198186 0.662E-03 0.6486887367 0.0113285410 4514.6877 + 15 -231.5146494833 0.630E-03 0.6492202793 0.0113535464 4657.2376 + 17 -231.5143870457 0.611E-03 0.6462608284 0.0113338478 4826.1297 + 18 -231.5145246105 0.588E-03 0.6472520072 0.0113523372 4860.4157 + 19 -231.5145765953 0.558E-03 0.6473007235 0.0113648797 5217.7921 + 20 -231.5146126474 0.530E-03 0.6476685082 0.0113685413 5259.1777 + 21 -231.5147003027 0.494E-03 0.6482024445 0.0113830598 5416.3157 + 22 -231.5146643413 0.472E-03 0.6484056842 0.0113697342 5562.7497 + 24 -231.5147699256 0.488E-03 0.6490313178 0.0113897485 5716.9361 + 26 -231.5147410969 0.461E-03 0.6486633332 0.0113877564 5893.5762 + 27 -231.5147746895 0.444E-03 0.6486153960 0.0113962708 6200.5687 + 28 -231.5147752450 0.428E-03 0.6485381080 0.0113986724 6399.2507 + 29 -231.5148822356 0.427E-03 0.6494752312 0.0114111942 6452.9957 + 30 -231.5148746867 0.405E-03 0.6490002269 0.0114172621 6741.2977 + 32 -231.5148524182 0.385E-03 0.6489659466 0.0114124201 6969.8923 + 33 -231.5148095424 0.372E-03 0.6485326228 0.0114074120 7059.7497 + 34 -231.5147396581 0.367E-03 0.6481028565 0.0113964649 7277.1748 + 36 -231.5146292673 0.365E-03 0.6471121782 0.0113825630 7530.4239 + 38 -231.5147168487 0.341E-03 0.6479932860 0.0113909808 7679.8059 + 40 -231.5147558634 0.326E-03 0.6483040336 0.0113957044 7785.5158 + 41 -231.5147537112 0.316E-03 0.6481578323 0.0113985396 7894.8456 + 42 -231.5148053529 0.312E-03 0.6486407288 0.0114039136 8088.3618 + 43 -231.5148055541 0.305E-03 0.6485631231 0.0114053490 8285.3622 + 46 -231.5148399459 0.272E-03 0.6490587208 0.0114066070 8381.3385 + 47 -231.5147644743 0.277E-03 0.6483816609 0.0113979729 8659.4409 + 49 -231.5147986403 0.274E-03 0.6488120576 0.0114005731 8712.1579 + 51 -231.5148417018 0.268E-03 0.6493076567 0.0114042061 8756.5408 + 52 -231.5149019696 0.270E-03 0.6498515414 0.0114120275 8847.2817 + 53 -231.5148858108 0.264E-03 0.6497052966 0.0114098937 9073.1689 + 55 -231.5148545304 0.261E-03 0.6491021874 0.0114117549 9185.5213 + 58 -231.5148194001 0.258E-03 0.6488773774 0.0114067443 9234.6748 + 60 -231.5148335410 0.250E-03 0.6488851793 0.0114104354 9266.3197 + 61 -231.5148664369 0.256E-03 0.6491160282 0.0114156230 9322.4808 + 64 -231.5149440394 0.260E-03 0.6497455574 0.0114252025 9348.3987 + 65 -231.5149473886 0.256E-03 0.6498775276 0.0114239707 9524.7297 + 67 -231.5149667365 0.249E-03 0.6500177834 0.0114267736 9680.3758 + 70 -231.5149290743 0.239E-03 0.6496150322 0.0114232325 9752.6845 + 75 -231.5149839463 0.223E-03 0.6499970295 0.0114311834 9799.6697 + 76 -231.5149686004 0.220E-03 0.6499271816 0.0114280684 9874.9317 + 77 -231.5149663505 0.217E-03 0.6498947085 0.0114280873 9927.6887 + 78 -231.5148414726 0.219E-03 0.6487715959 0.0114141693 9984.8437 + 80 -231.5147979497 0.216E-03 0.6483926894 0.0114084987 10077.7979 + 82 -231.5147774405 0.211E-03 0.6482054651 0.0114062044 10163.2757 + 83 -231.5148325536 0.204E-03 0.6486242085 0.0114133710 10211.4488 + 84 -231.5148697658 0.205E-03 0.6490420815 0.0114166950 10251.7377 + 85 -231.5148621433 0.203E-03 0.6489842280 0.0114155311 10332.3727 + 87 -231.5148736854 0.198E-03 0.6491158620 0.0114168267 10410.6497 + 88 -231.5148692165 0.196E-03 0.6490626545 0.0114167580 10494.5334 + 91 -231.5148662403 0.195E-03 0.6489575886 0.0114176791 10579.5787 + 92 -231.5148651529 0.193E-03 0.6489849687 0.0114169278 10601.2887 + 93 -231.5148577741 0.191E-03 0.6489093341 0.0114160385 10621.1417 + 94 -231.5148345083 0.191E-03 0.6487038177 0.0114130984 10680.2896 + 95 -231.5148704581 0.192E-03 0.6490104841 0.0114177829 10803.7415 + 97 -231.5148856443 0.175E-03 0.6490464131 0.0114213559 10983.4247 + 104 -231.5148811614 0.171E-03 0.6490238192 0.0114199512 11017.7720 + 105 -231.5148781807 0.169E-03 0.6489543216 0.0114201440 11133.4341 + 106 -231.5148634645 0.168E-03 0.6487710379 0.0114190786 11163.7810 + 110 -231.5148664553 0.169E-03 0.6488474417 0.0114191877 11200.2683 + 111 -231.5148723536 0.168E-03 0.6489118894 0.0114197089 11227.7723 + 112 -231.5148380519 0.170E-03 0.6486000101 0.0114157623 11257.6200 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.645771 GB ] [ VIRT MEM : 43.429218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42939.174560 s ] [ CPU TIME: 2950714.707782 s ] <<<<< .. + +* Number of generators 10483044 + +.. >>>>> [ RES MEM : 23.645771 GB ] [ VIRT MEM : 43.429218 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 42939.196608 s ] [ CPU TIME: 2950714.729726 s ] <<<<< .. + +* Number of selectors 10483044 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8939255388439372 + +Summary at N_det = 10485760 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.42990725 +# PT2 -0.08493081 0.00016966 +# rPT2 -0.08397220 0.00016774 +# +# E+PT2 -231.51483805 0.00016966 +# E+rPT2 -231.51387945 0.00016774 +# ============ ============================= + + N_det = 10485760 + N_states = 1 + + * State 1 + < S^2 > = 4.395775288294698E-003 + E = -231.429907246553 + Variance = 0.648600010127386 + PT norm = 0.106844570829290 + PT2 = -8.493080535553842E-002 + rPT2 = -8.397219869412001E-002 + E+PT2 = -231.514838051908 +/- 1.696589324413340E-004 + E+rPT2 = -231.513879445247 +/- 1.677440067306149E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.239053250519 + Vee = 278.722930213781 + Vecp = 0.000000000000000E+000 + T = 231.206397229337 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0855 -231.55545417 + -0.0867 -231.56724141 + -0.0880 -231.57279988 + -0.0899 -231.58296292 + -0.0940 -231.58419109 + -0.1005 -231.58612338 + -0.1113 -231.58288318 + =========== =================== + +* Number of unique beta determinants 2155035 +* Number of unique alpha determinants 2180402 + +.. >>>>> [ RES MEM : 24.947411 GB ] [ VIRT MEM : 46.817429 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 47411.367270 s ] [ CPU TIME: 3256051.532812 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) 34.25387049838901 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4299072469 0.004396 0.339E-03 + 2 -231.4326820755 0.005140 0.236E-04 + 3 -231.4327549480 0.005237 0.510E-05 + 4 -231.4327622497 0.005260 0.277E-06 + 5 -231.4327632554 0.005263 0.274E-07 + 6 -231.4327634231 0.005263 0.715E-08 + 7 -231.4327634618 0.005264 0.181E-08 + 8 -231.4327634710 0.005264 0.366E-09 + 9 -231.4327634729 0.005264 0.801E-10 +====== ================ =========== =========== + + +.. >>>>> [ RES MEM : 44.278236 GB ] [ VIRT MEM : 70.793877 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87169.104457 s ] [ CPU TIME: 5971468.072192 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 24.747128 GB ] [ VIRT MEM : 46.572666 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87171.073374 s ] [ CPU TIME: 5971475.294012 s ] <<<<< .. + +* Energy of state 1 -231.4327634728646 +* S^2 of state 1 0.5264015419368907E-02 +* Saved determinants 20971520 +-------------------------------------------------------------------------------- + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 23.632183 GB ] [ VIRT MEM : 42.137585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87414.365213 s ] [ CPU TIME: 5973881.131901 s ] <<<<< .. + +* Number of generators 20964642 + +.. >>>>> [ RES MEM : 23.632183 GB ] [ VIRT MEM : 42.137585 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87414.412429 s ] [ CPU TIME: 5973884.380848 s ] <<<<< .. + +* Number of selectors 20964642 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* PT2 Energy denominator -231.4327634728646 + +.. >>>>> [ RES MEM : 26.759365 GB ] [ VIRT MEM : 44.797581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87431.811400 s ] [ CPU TIME: 5974596.683930 s ] <<<<< .. + +* Number of generators 20964642 + +.. >>>>> [ RES MEM : 26.759365 GB ] [ VIRT MEM : 44.797581 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 87431.856982 s ] [ CPU TIME: 5974596.729374 s ] <<<<< .. + +* Number of selectors 20964642 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 +* Number of tasks 21693891 +* Number of fragmented tasks 12078 +* Number of threads for PT2 72 +* Memory (Gb) 43.09127531699836 +========== ================= =========== =============== =============== ================= + Samples Energy Stat. Err Variance Norm Seconds +========== ================= =========== =============== =============== ================= + 3 -231.5152168264 0.241E-02 0.6329305727 0.0110338425 2934.6236 + 4 -231.5154125097 0.153E-02 0.6340922202 0.0110536879 3543.0488 + 5 -231.5156378130 0.118E-02 0.6360761308 0.0110809276 4115.0661 + 6 -231.5161037283 0.102E-02 0.6392259562 0.0111471696 4684.0295 + 7 -231.5155015485 0.106E-02 0.6336753568 0.0110814725 5115.5376 + 8 -231.5155389291 0.910E-03 0.6336985905 0.0110931839 5567.9556 + 9 -231.5157145051 0.835E-03 0.6358922493 0.0111000542 5907.5494 + 10 -231.5158157463 0.785E-03 0.6369566464 0.0111079070 6250.2655 + 12 -231.5156501630 0.753E-03 0.6346969859 0.0111054658 6537.7286 + 13 -231.5154757192 0.714E-03 0.6335086175 0.0110816296 6660.0120 + 14 -231.5157518906 0.717E-03 0.6353563239 0.0111227203 7239.7925 + 15 -231.5160921424 0.751E-03 0.6386703966 0.0111597653 7575.4535 + 17 -231.5159748840 0.659E-03 0.6373926324 0.0111466899 7681.9681 + 18 -231.5159824782 0.621E-03 0.6379479704 0.0111392580 7979.2063 + 19 -231.5159615110 0.580E-03 0.6377879084 0.0111366638 8213.3910 + 20 -231.5160342559 0.541E-03 0.6388287548 0.0111381023 8721.9255 + 21 -231.5160093718 0.515E-03 0.6388555526 0.0111308676 8780.5118 + 22 -231.5160331015 0.491E-03 0.6392747047 0.0111287128 9102.4576 + 24 -231.5158443474 0.492E-03 0.6376943700 0.0111077114 9536.6345 + 27 -231.5158184249 0.462E-03 0.6377192549 0.0111049196 9770.3116 + 28 -231.5158634564 0.447E-03 0.6381392005 0.0111111257 10178.9366 + 29 -231.5158551842 0.418E-03 0.6380459769 0.0111112321 10580.4926 + 30 -231.5159336402 0.411E-03 0.6387079562 0.0111212973 10781.1738 + 32 -231.5158607222 0.388E-03 0.6382198204 0.0111112181 11099.3873 + 33 -231.5159622528 0.384E-03 0.6386512972 0.0111316770 11484.7484 + 34 -231.5159277510 0.374E-03 0.6384449841 0.0111250927 11691.7215 + 35 -231.5159643796 0.357E-03 0.6387622969 0.0111305096 11787.1173 + 36 -231.5159718736 0.347E-03 0.6386405856 0.0111337641 12092.9655 + 38 -231.5160889410 0.322E-03 0.6394944426 0.0111509911 12213.4845 + 40 -231.5161849033 0.314E-03 0.6402825824 0.0111629731 12289.9665 + 41 -231.5162185136 0.312E-03 0.6404135900 0.0111696714 12687.8447 + 42 -231.5162461305 0.306E-03 0.6407498776 0.0111720795 13022.4788 + 43 -231.5162371514 0.299E-03 0.6403161083 0.0111765858 13191.3815 + 44 -231.5162959361 0.298E-03 0.6407745739 0.0111846497 13203.9706 + 45 -231.5163939962 0.301E-03 0.6415885665 0.0111968669 13566.5717 + 46 -231.5163252250 0.303E-03 0.6409695311 0.0111891721 13626.2049 + 48 -231.5162982564 0.272E-03 0.6406626527 0.0111861485 13975.5585 + 51 -231.5163685397 0.264E-03 0.6410134201 0.0111987381 14072.1877 + 52 -231.5164310114 0.255E-03 0.6416848421 0.0112052686 14182.1199 + 53 -231.5163585756 0.260E-03 0.6410944589 0.0111960926 14514.1585 + 56 -231.5164475033 0.252E-03 0.6419428458 0.0112059306 14852.3216 + 59 -231.5163506039 0.252E-03 0.6410035454 0.0111952624 14881.8239 + 60 -231.5163370355 0.252E-03 0.6408120172 0.0111942692 15045.3245 + 62 -231.5163331731 0.247E-03 0.6405800389 0.0111966654 15224.1115 + 64 -231.5163759862 0.241E-03 0.6408657552 0.0112038535 15280.8002 + 65 -231.5163996079 0.238E-03 0.6411159739 0.0112061943 15573.5275 + 67 -231.5164336777 0.242E-03 0.6413097291 0.0112114252 15647.0277 + 70 -231.5163362938 0.239E-03 0.6403890670 0.0112003884 15768.8567 + 72 -231.5163322019 0.233E-03 0.6403788205 0.0111996434 15864.0415 + 73 -231.5162938350 0.233E-03 0.6399949058 0.0111958793 16137.9444 + 77 -231.5162830307 0.217E-03 0.6396450587 0.0111981341 16245.8805 + 78 -231.5162862745 0.214E-03 0.6396602206 0.0111989088 16322.0875 + 79 -231.5162963024 0.212E-03 0.6397860981 0.0111995371 16353.1305 + 80 -231.5162803503 0.210E-03 0.6395681450 0.0111989597 16479.8795 + 81 -231.5161540298 0.219E-03 0.6384558339 0.0111844190 16502.7733 + 82 -231.5161546978 0.216E-03 0.6384602458 0.0111847238 16610.0875 + 83 -231.5161874795 0.216E-03 0.6387086666 0.0111889924 16619.9245 + 84 -231.5162119779 0.215E-03 0.6389366256 0.0111915162 16720.3317 + 85 -231.5162356742 0.214E-03 0.6391864113 0.0111937205 16845.7906 + 86 -231.5162401755 0.198E-03 0.6392432918 0.0111937142 16869.1814 + 87 -231.5162513360 0.196E-03 0.6393148224 0.0111951251 16966.5505 + 88 -231.5162358415 0.194E-03 0.6391301188 0.0111939531 17003.5315 + 89 -231.5162220930 0.193E-03 0.6390276249 0.0111920274 17094.3497 + 91 -231.5162188617 0.189E-03 0.6389546988 0.0111928094 17238.1165 + 92 -231.5162254498 0.187E-03 0.6389501938 0.0111943096 17319.7899 + 93 -231.5162150582 0.184E-03 0.6387628091 0.0111944932 17394.3835 + 94 -231.5161826722 0.185E-03 0.6384424768 0.0111913918 17409.6765 + 95 -231.5161300616 0.190E-03 0.6379920046 0.0111848323 17457.7312 + 96 -231.5161762306 0.194E-03 0.6384690167 0.0111890790 17553.7034 + 97 -231.5161462215 0.194E-03 0.6381609723 0.0111862525 17680.6245 + 98 -231.5161455351 0.192E-03 0.6381816566 0.0111855613 17700.7326 + 100 -231.5161015440 0.180E-03 0.6376401487 0.0111826623 17759.0815 + 101 -231.5161029889 0.178E-03 0.6376372113 0.0111833591 17799.9345 + 103 -231.5161172129 0.175E-03 0.6377369396 0.0111853393 17894.4565 + 104 -231.5160960850 0.171E-03 0.6376037859 0.0111821387 18061.3615 + 105 -231.5160601826 0.174E-03 0.6373091733 0.0111775062 18165.2206 + 107 -231.5160459909 0.171E-03 0.6371533695 0.0111763155 18213.6445 + 109 -231.5159779232 0.175E-03 0.6365672568 0.0111679745 18267.2326 + 110 -231.5159967103 0.175E-03 0.6367689088 0.0111698833 18278.3055 + 111 -231.5159972119 0.173E-03 0.6368009578 0.0111697335 18421.0885 + 112 -231.5160091165 0.172E-03 0.6369316374 0.0111706526 18440.9390 + 113 -231.5160447436 0.174E-03 0.6373065320 0.0111738572 18542.1666 + 114 -231.5160617297 0.168E-03 0.6374099259 0.0111763096 18612.0323 + 115 -231.5160845095 0.168E-03 0.6376548798 0.0111784747 18649.4227 + 117 -231.5160862958 0.166E-03 0.6376786366 0.0111785640 18698.4685 + 118 -231.5160841512 0.164E-03 0.6376742027 0.0111782536 18754.8475 +========== ================= =========== =============== =============== ================= + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 + +.. >>>>> [ RES MEM : 28.255291 GB ] [ VIRT MEM : 46.026588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106269.100522 s ] [ CPU TIME: 7316562.192873 s ] <<<<< .. + +* Number of generators 20964642 + +.. >>>>> [ RES MEM : 28.255291 GB ] [ VIRT MEM : 46.026588 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 106269.147511 s ] [ CPU TIME: 7316562.239691 s ] <<<<< .. + +* Number of selectors 20964642 +* Number of comb teeth 100 +* pt2_n_tasks_max 870 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio 0.8960866799848933 + +Summary at N_det = 20971520 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -231.43276347 +# PT2 -0.08331517 0.00016286 +# rPT2 -0.08239419 0.00016106 +# +# E+PT2 -231.51607864 0.00016286 +# E+rPT2 -231.51515766 0.00016106 +# ============ ============================= + + N_det = 20971520 + N_states = 1 + + * State 1 + < S^2 > = 5.264015419368907E-003 + E = -231.432763472865 + Variance = 0.637613094643567 + PT norm = 0.105724697851160 + PT2 = -8.331516707372005E-002 + rPT2 = -8.239418858501825E-002 + E+PT2 = -231.516078639938 +/- 1.628628190267508E-004 + E+rPT2 = -231.515157661450 +/- 1.610625087327049E-004 + + ----- + Energy components + ================= + + State 1 + --------- + + Vnn = 203.879818560847 + Ven = -945.241571047299 + Vee = 278.716953904217 + Vecp = 0.000000000000000E+000 + T = 231.212035109369 + + + +Extrapolated energies +------------------------ + + + State 1 + + =========== =================== + minimum PT2 Extrapolated energy + =========== =================== + -0.0840 -231.58189842 + -0.0855 -231.56902677 + -0.0867 -231.57120253 + -0.0880 -231.57342659 + -0.0899 -231.58017635 + -0.0940 -231.58241106 + -0.1005 -231.58494381 + =========== =================== + +* Number of unique beta determinants 3576006 +* Number of unique alpha determinants 3614469 + +.. >>>>> [ RES MEM : 33.569279 GB ] [ VIRT MEM : 54.061356 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 124197.181225 s ] [ CPU TIME: 8532615.074009 s ] <<<<< .. + + +Davidson Diagonalization +------------------------ + +* Number of states 1 +* Number of states in diagonalization 4 +* Number of determinants 41942967 +* Number of threads for diagonalization 72 +* Memory(Gb) 66.30273018032312 + +===== ================ =========== =========== +Iter Energy S^2 Residual +===== ================ =========== =========== + 1 -231.4327634693 0.005264 0.551E-03 + 2 -231.4372846158 0.006340 0.534E-04 diff --git a/furan/cc-pvdz/furan.localized.nofci.out b/furan/cc-pvdz/furan.localized.nofci.out index f270dda..3c9b90f 100644 --- a/furan/cc-pvdz/furan.localized.nofci.out +++ b/furan/cc-pvdz/furan.localized.nofci.out @@ -4714,3 +4714,4 @@ Iter Energy S^2 Residual 4 -229.3124872925 0.006986 0.182E-05 5 -229.3124932974 0.007000 0.225E-06 6 -229.3124945055 0.007002 0.575E-07 + 7 -229.3124948131 0.007002 0.143E-07 diff --git a/furan/cc-pvdz/furan.restart.nofci.out b/furan/cc-pvdz/furan.restart.nofci.out new file mode 100644 index 0000000..630d0c0 --- /dev/null +++ b/furan/cc-pvdz/furan.restart.nofci.out @@ -0,0 +1,454 @@ +Date: 16/11/2020 08:38:08 +=============== +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 : furan.restart + + +Task server running : tcp://172.28.0.161:41279 +* mo_num 90 +.. >>>>> [ IO READ: mo_class ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.048979 s ] [ CPU TIME: 2.870700 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.063092 s ] [ CPU TIME: 3.631880 s ] <<<<< .. + +* N_int 2 + MO map initialized: 8386560 +.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.075468 s ] [ CPU TIME: 4.315198 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019474 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.088167 s ] [ CPU TIME: 5.085545 s ] <<<<< .. + + AO map initialized : 10399080 +.. >>>>> [ IO READ: ao_power ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.100921 s ] [ CPU TIME: 5.875460 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_prim_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019749 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.104470 s ] [ CPU TIME: 6.111002 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_expo ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019791 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.109395 s ] [ CPU TIME: 6.423975 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_coef ] <<<<< .. + +.. >>>>> [ RES MEM : 0.019829 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.113438 s ] [ CPU TIME: 6.674634 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_nucl ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020020 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.117635 s ] [ CPU TIME: 6.959733 s ] <<<<< .. + +.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.020020 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.119095 s ] [ CPU TIME: 7.062282 s ] <<<<< .. + + Providing the AO integrals +.. >>>>> [ IO READ: nucl_num ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021484 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.232047 s ] [ CPU TIME: 13.567707 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_label ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021622 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.236134 s ] [ CPU TIME: 13.844462 s ] <<<<< .. + +.. >>>>> [ IO READ: nucl_charge ] <<<<< .. + +.. >>>>> [ RES MEM : 0.021652 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.242641 s ] [ CPU TIME: 14.284929 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 0.021664 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 0.245723 s ] [ CPU TIME: 14.493381 s ] <<<<< .. + + +Nuclear Coordinates (Angstroms) +=============================== + +================ ============ ============ ============ ============ + Atom Charge X Y Z +================ ============ ============ ============ ============ +C 6.000000 0.000000 1.092041 -0.317778 +C 6.000000 0.000000 -1.092041 -0.317778 +C 6.000000 0.000000 0.716234 0.986050 +C 6.000000 0.000000 -0.716234 0.986050 +O 8.000000 0.000000 0.000000 -1.132150 +H 1.000000 0.000000 2.044409 -0.813693 +H 1.000000 0.000000 -2.044409 -0.813693 +H 1.000000 0.000000 1.371462 1.837134 +H 1.000000 0.000000 -1.371462 1.837134 +================ ============ ============ ============ ============ + + Sorting the map + AO integrals provided: + Size of AO map : 64.4195499420166 MB + Number of AO integrals : 5464954 + cpu time : 224.187426000000 s + wall time : 3.57030582427979 s ( x 62.7922192198266 ) + + AO -> MO integrals transformation + --------------------------------- + + Read mo_coef +.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. + +.. >>>>> [ RES MEM : 0.095703 GB ] [ VIRT MEM : 5.199638 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 3.728478 s ] [ CPU TIME: 231.570622 s ] <<<<< .. + + Buffers : 25.31765 MB / core + 9.473684 % in 3.65452504158020 s 96.3866920471191 MB + Molecular integrals provided: + Size of MO map 96.2114639282227 MB + Number of MO integrals: 4957842 + cpu time : 291.986361000000 s + wall time : 4.48497414588928 s ( x 65.1032428509362 ) +.. >>>>> [ IO READ: n_states ] <<<<< .. + +.. >>>>> [ RES MEM : 0.742191 GB ] [ VIRT MEM : 5.918831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.186095 s ] [ CPU TIME: 524.040493 s ] <<<<< .. + + * mo_label Natural +.. >>>>> [ IO READ: read_wf ] <<<<< .. + +.. >>>>> [ RES MEM : 0.742191 GB ] [ VIRT MEM : 5.918831 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.201848 s ] [ CPU TIME: 525.141101 s ] <<<<< .. + +* Number of determinants 1 +* Dimension of the psi arrays 83886080 +.. >>>>> [ IO READ: elec_beta_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.367313 GB ] [ VIRT MEM : 6.544323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.702775 s ] [ CPU TIME: 537.242412 s ] <<<<< .. + +.. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. + +.. >>>>> [ RES MEM : 1.367313 GB ] [ VIRT MEM : 6.544323 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 8.703362 s ] [ CPU TIME: 537.242871 s ] <<<<< .. + +.. >>>>> [ IO READ: do_pt2 ] <<<<< .. + +.. >>>>> [ RES MEM : 3.867138 GB ] [ VIRT MEM : 9.044815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.467817 s ] [ CPU TIME: 539.979152 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 3.867424 GB ] [ VIRT MEM : 9.044815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.518772 s ] [ CPU TIME: 542.291770 s ] <<<<< .. + +.. >>>>> [ IO READ: selection_factor ] <<<<< .. + +.. >>>>> [ RES MEM : 3.867424 GB ] [ VIRT MEM : 9.044815 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.519565 s ] [ CPU TIME: 542.348031 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.867424 GB ] [ VIRT MEM : 11.545307 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.521083 s ] [ CPU TIME: 542.448792 s ] <<<<< .. + +.. >>>>> [ IO READ: s2_eig ] <<<<< .. + +.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.524245 s ] [ CPU TIME: 542.657964 s ] <<<<< .. + +.. >>>>> [ IO READ: variance_max ] <<<<< .. + +.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.525028 s ] [ CPU TIME: 542.713688 s ] <<<<< .. + +.. >>>>> [ IO READ: distributed_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.532308 s ] [ CPU TIME: 543.222753 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_max_full ] <<<<< .. + +.. >>>>> [ RES MEM : 3.878952 GB ] [ VIRT MEM : 11.562920 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.533070 s ] [ CPU TIME: 543.276630 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 4.474567 GB ] [ VIRT MEM : 13.448792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 11.982909 s ] [ CPU TIME: 570.672197 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. + +.. >>>>> [ RES MEM : 4.474567 GB ] [ VIRT MEM : 13.448792 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.011059 s ] [ CPU TIME: 571.150775 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.477917 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.089712 s ] [ CPU TIME: 575.663953 s ] <<<<< .. + +.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. + +.. >>>>> [ RES MEM : 4.477917 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.091360 s ] [ CPU TIME: 575.779047 s ] <<<<< .. + +.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. + +.. >>>>> [ RES MEM : 4.478363 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.118853 s ] [ CPU TIME: 577.683673 s ] <<<<< .. + + Providing the one-electron integrals +.. >>>>> [ IO READ: do_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 4.478363 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.185953 s ] [ CPU TIME: 582.369899 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. + +.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.203466 s ] [ CPU TIME: 583.597002 s ] <<<<< .. + +.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. + +.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.204320 s ] [ CPU TIME: 583.657175 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.218588 s ] [ CPU TIME: 584.653801 s ] <<<<< .. + + Read n_states_diag +.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. + +.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.221031 s ] [ CPU TIME: 584.824987 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.221402 s ] [ CPU TIME: 584.851266 s ] <<<<< .. + +* Nuclear repulsion energy 161.1082298389516 +.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. + +.. >>>>> [ RES MEM : 4.478542 GB ] [ VIRT MEM : 13.515011 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 12.223045 s ] [ CPU TIME: 584.966481 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_max ] <<<<< .. + +.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.916021 s ] [ CPU TIME: 602.354038 s ] <<<<< .. + +.. >>>>> [ IO READ: threshold_generators ] <<<<< .. + +.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.916705 s ] [ CPU TIME: 602.354525 s ] <<<<< .. + +* Target maximum memory (GB) 170 +.. >>>>> [ IO READ: threshold_davidson ] <<<<< .. + +.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.931837 s ] [ CPU TIME: 602.355236 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.166080 GB ] [ VIRT MEM : 18.204971 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 15.957901 s ] [ CPU TIME: 602.394934 s ] <<<<< .. + +* Energy of state 1 -228.6415273394435 +* 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 : 9.166370 GB ] [ VIRT MEM : 23.207195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.046715 s ] [ CPU TIME: 619.422856 s ] <<<<< .. + + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +.. >>>>> [ IO READ: pseudo_sym ] <<<<< .. + +.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 23.207195 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.047632 s ] [ CPU TIME: 619.487754 s ] <<<<< .. + +.. >>>>> [ IO READ: h0_type ] <<<<< .. + +.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 26.333179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.049185 s ] [ CPU TIME: 619.597508 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 26.333179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.049629 s ] [ CPU TIME: 619.629005 s ] <<<<< .. + +* Number of generators 1 + +.. >>>>> [ RES MEM : 9.166370 GB ] [ VIRT MEM : 26.333179 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 17.050011 s ] [ CPU TIME: 619.656302 s ] <<<<< .. + +* Number of selectors 1 +* Number of comb teeth 1 +* Number of core MOs 5 +* pt2_n_tasks_max 1 +* PT2 Energy denominator -228.6415273394435 +* Estimated memory/thread (Gb) 0.1490116119384766E-06 +* Number of virtual MOs 0 +* Number of active MOs 85 + Active MOs: + 6 7 8 9 10 11 + 12 13 14 15 16 17 + 18 19 20 21 22 23 + 24 25 26 27 28 29 + 30 31 32 33 34 35 + 36 37 38 39 40 41 + 42 43 44 45 46 47 + 48 49 50 51 52 53 + 54 55 56 57 58 59 + 60 61 62 63 64 65 + 66 67 68 69 70 71 + 72 73 74 75 76 77 + 78 79 80 81 82 83 + 84 85 86 87 88 89 + 90 +* Number of inactive MOs 0 +.. >>>>> [ IO READ: pert_2rdm ] <<<<< .. + +.. >>>>> [ RES MEM : 9.169018 GB ] [ VIRT MEM : 33.210735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.474780 s ] [ CPU TIME: 650.396988 s ] <<<<< .. + +.. >>>>> [ IO READ: pruning ] <<<<< .. + +.. >>>>> [ RES MEM : 9.168865 GB ] [ VIRT MEM : 33.210735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 26.857382 s ] [ CPU TIME: 650.778865 s ] <<<<< .. + + +.. >>>>> [ RES MEM : 9.168865 GB ] [ VIRT MEM : 33.210735 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 29.979053 s ] [ CPU TIME: 680.646518 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 : 9.168896 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.337265 s ] [ CPU TIME: 695.381054 s ] <<<<< .. + +* Number of selectors 1 + Using pt2-matching weight in selection + # PT2 weight 1.000000 + # Total weight 1.000000 +* Correlation ratio -0.2718772778477265E-02 + +Summary at N_det = 5 +----------------------------------- + +# ============ ============================= + State 1 +# ============ ============================= +# E -228.64152734 +# PT2 -0.96345581 0.00000000 +# rPT2 -0.65841730 0.00000000 +# +# E+PT2 -229.60498315 0.00000000 +# E+rPT2 -229.29994464 0.00000000 +# ============ ============================= + + N_det = 5 + N_states = 1 + + * State 1 + < S^2 > = 0.000000000000000E+000 + E = -228.641527339444 + Variance = 2.49326829261870 + PT norm = 0.680654506061799 + PT2 = -0.963455813232857 + rPT2 = -0.658417297147627 + E+PT2 = -229.604983152676 +/- 0.000000000000000E+000 + E+rPT2 = -229.299944636591 +/- 0.000000000000000E+000 + + ----- +.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. + +.. >>>>> [ RES MEM : 9.168896 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.339850 s ] [ CPU TIME: 695.564635 s ] <<<<< .. + + Energy components + ================= + + Vnn : Nucleus-Nucleus potential energy + Ven : Electron-Nucleus potential energy + Vee : Electron-Electron potential energy + Vecp : Potential energy of the pseudo-potentials + T : Electronic kinetic energy + + State 1 + --------- + + Vnn = 161.108229838952 + Ven = -857.907501960352 + Vee = 239.572760716326 + Vecp = 0.000000000000000E+000 + T = 228.584984065631 + + +.. >>>>> [ IO READ: energy_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.169449 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.412711 s ] [ CPU TIME: 700.707827 s ] <<<<< .. + +.. >>>>> [ IO READ: pt2_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.169449 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.416276 s ] [ CPU TIME: 700.952576 s ] <<<<< .. + +.. >>>>> [ IO READ: n_det_iterations ] <<<<< .. + +.. >>>>> [ RES MEM : 9.169449 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 30.419736 s ] [ CPU TIME: 701.191431 s ] <<<<< .. + + Diagonalization of H using Lapack + +.. >>>>> [ RES MEM : 9.169910 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 34.287509 s ] [ CPU TIME: 747.492540 s ] <<<<< .. + +* Energy of state 1 -228.6702588232758 +* 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 : 9.170078 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.718376 s ] [ CPU TIME: 764.925180 s ] <<<<< .. + +* Number of generators 5 + +.. >>>>> [ RES MEM : 9.170078 GB ] [ VIRT MEM : 33.210743 GB ] <<<<< .. +.. >>>>> [ WALL TIME: 35.718763 s ] [ CPU TIME: 764.953318 s ] <<<<< .. + +* Number of selectors 5 +* Number of comb teeth 1 diff --git a/furan/cc-pvdz/run_restart.sh b/furan/cc-pvdz/run_restart.sh new file mode 100644 index 0000000..7b3d0c6 --- /dev/null +++ b/furan/cc-pvdz/run_restart.sh @@ -0,0 +1,16 @@ +#!/bin/bash -x +#SBATCH -N 1 # 1 noeud +#SBATCH -n 1 # 1 processus +#SBATCH -c 36 # 36 coeurs + +INPUT=$1 +source ~/tmpdir/qp2/quantum_package.rc + +set -e + +qp set_file ${INPUT}.restart +qp set determinants n_states 1 +qp set determinants read_wf False +qp set determinants s2_eig False +qp set determinants n_det_max 1e8 +qp run fci > ${INPUT}.restart.nofci.out