Date: 24/10/2020 12:19:19 =============== Quantum Package =============== Git Commit: Fixed NaN bug in DIIS Git Date : Wed Sep 2 18:48:45 2020 +0200 Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : furan Task server running : tcp://172.28.1.65:41279 * mo_num 206 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.028923 s ] [ CPU TIME: 4.719240 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.046764 s ] [ CPU TIME: 5.788562 s ] <<<<< .. * N_int 4 MO map initialized: 227303181 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020977 GB ] [ VIRT MEM : 4.927048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.063111 s ] [ CPU TIME: 6.817085 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020977 GB ] [ VIRT MEM : 4.927048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.085717 s ] [ CPU TIME: 8.305504 s ] <<<<< .. AO map initialized : 384490315 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.024235 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.099092 s ] [ CPU TIME: 9.129774 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024284 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.103070 s ] [ CPU TIME: 9.388326 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.024330 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.109921 s ] [ CPU TIME: 9.765357 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.024418 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.115548 s ] [ CPU TIME: 10.061256 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.024651 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.119953 s ] [ CPU TIME: 10.347351 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.024651 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.121228 s ] [ CPU TIME: 10.433337 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.026119 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.247511 s ] [ CPU TIME: 17.638408 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.026268 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.250986 s ] [ CPU TIME: 17.868413 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.026295 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.255833 s ] [ CPU TIME: 18.188545 s ] <<<<< .. .. >>>>> [ RES MEM : 0.026306 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.259375 s ] [ CPU TIME: 18.424537 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 : 2246.25938415527 MB Number of AO integrals : 188930778 cpu time : 2348.59800900000 s wall time : 38.4122419357300 s ( x 61.1419144170130 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.975266 GB ] [ VIRT MEM : 7.508274 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.634683 s ] [ CPU TIME: 2360.489261 s ] <<<<< .. Buffers : 364.4832 MB / core 3.404255 % in 15.6320729255676 s 1071.49807739258 MB 33.19149 % in 28.3710308074951 s 2198.22466659546 MB 63.82979 % in 40.4975228309631 s 2310.23133087158 MB 79.57447 % in 50.1429119110107 s 2299.00912094116 MB 98.72340 % in 59.5839078426361 s 2308.92603683472 MB Molecular integrals provided: Size of MO map 2306.99236679077 MB Number of MO integrals: 120009840 cpu time : 4346.74697600000 s wall time : 68.4569759368896 s ( x 63.4960413677528 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 5.041336 GB ] [ VIRT MEM : 10.614166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.005035 s ] [ CPU TIME: 6706.744621 s ] <<<<< .. * mo_label Canonical .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 5.041336 GB ] [ VIRT MEM : 10.614166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.020709 s ] [ CPU TIME: 6707.808294 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 5.042080 GB ] [ VIRT MEM : 10.614166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.044905 s ] [ CPU TIME: 6709.450353 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 5.042080 GB ] [ VIRT MEM : 10.614166 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.045723 s ] [ CPU TIME: 6709.506354 s ] <<<<< .. .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 5.047867 GB ] [ VIRT MEM : 10.620136 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.062163 s ] [ CPU TIME: 6710.628489 s ] <<<<< .. .. >>>>> [ RES MEM : 5.048176 GB ] [ VIRT MEM : 10.620136 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.091773 s ] [ CPU TIME: 6712.622193 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 5.048176 GB ] [ VIRT MEM : 10.620136 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.092569 s ] [ CPU TIME: 6712.677679 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 5.048176 GB ] [ VIRT MEM : 10.626106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.093666 s ] [ CPU TIME: 6712.754010 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 5.086823 GB ] [ VIRT MEM : 10.673027 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.099429 s ] [ CPU TIME: 6713.141282 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 5.086823 GB ] [ VIRT MEM : 10.673027 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.100304 s ] [ CPU TIME: 6713.202256 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 5.086823 GB ] [ VIRT MEM : 10.673027 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.109453 s ] [ CPU TIME: 6713.832665 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 5.086823 GB ] [ VIRT MEM : 10.673027 GB ] <<<<< .. .. >>>>> [ WALL TIME: 107.110249 s ] [ CPU TIME: 6713.887683 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 7.090733 GB ] [ VIRT MEM : 12.678894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 111.821676 s ] [ CPU TIME: 6784.821563 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 7.090733 GB ] [ VIRT MEM : 12.678894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 111.846321 s ] [ CPU TIME: 6784.822569 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 7.094753 GB ] [ VIRT MEM : 12.745113 GB ] <<<<< .. .. >>>>> [ WALL TIME: 111.956792 s ] [ CPU TIME: 6791.467405 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 7.094753 GB ] [ VIRT MEM : 12.745113 GB ] <<<<< .. .. >>>>> [ WALL TIME: 111.958127 s ] [ CPU TIME: 6791.560043 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. .. >>>>> [ WALL TIME: 111.976836 s ] [ CPU TIME: 6792.814297 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. .. >>>>> [ WALL TIME: 111.984962 s ] [ CPU TIME: 6793.373996 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.036209 s ] [ CPU TIME: 6796.979191 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.037036 s ] [ CPU TIME: 6797.037697 s ] <<<<< .. .. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.049083 s ] [ CPU TIME: 6797.878773 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.058702 s ] [ CPU TIME: 6798.550225 s ] <<<<< .. .. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.059068 s ] [ CPU TIME: 6798.576024 s ] <<<<< .. * Nuclear repulsion energy 161.1082297787890 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 7.096718 GB ] [ VIRT MEM : 12.749023 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.060385 s ] [ CPU TIME: 6798.667483 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 7.104877 GB ] [ VIRT MEM : 12.754993 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.071030 s ] [ CPU TIME: 6799.416239 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 7.104877 GB ] [ VIRT MEM : 12.754993 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.071860 s ] [ CPU TIME: 6799.474931 s ] <<<<< .. * Target maximum memory (GB) 170 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 7.104877 GB ] [ VIRT MEM : 12.754993 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.080318 s ] [ CPU TIME: 6800.066056 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.105469 GB ] [ VIRT MEM : 12.754993 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.097600 s ] [ CPU TIME: 6801.266673 s ] <<<<< .. * Energy of state 1 -228.7070364825905 * 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 : 7.105553 GB ] [ VIRT MEM : 12.767193 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.139875 s ] [ CPU TIME: 6804.223021 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 7.105553 GB ] [ VIRT MEM : 12.767193 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.140766 s ] [ CPU TIME: 6804.285948 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 7.105553 GB ] [ VIRT MEM : 12.773163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.142322 s ] [ CPU TIME: 6804.395827 s ] <<<<< .. .. >>>>> [ RES MEM : 7.105553 GB ] [ VIRT MEM : 12.773163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.142749 s ] [ CPU TIME: 6804.426418 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 7.105553 GB ] [ VIRT MEM : 12.773163 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.143133 s ] [ CPU TIME: 6804.453608 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7070364825905 * Estimated memory/thread (Gb) 0.2384185791015625E-06 * Number of virtual MOs 0 * Number of active MOs 201 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 7.107948 GB ] [ VIRT MEM : 12.789856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 112.194058 s ] [ CPU TIME: 6807.344623 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 7.108204 GB ] [ VIRT MEM : 12.789856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.194912 s ] [ CPU TIME: 6826.295029 s ] <<<<< .. .. >>>>> [ RES MEM : 7.108620 GB ] [ VIRT MEM : 12.789856 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.201156 s ] [ CPU TIME: 6826.712630 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 4 * Number of unique alpha determinants 4 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.108627 GB ] [ VIRT MEM : 12.789864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.241344 s ] [ CPU TIME: 6829.475661 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6305991711082927E-12 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.70703648 # PT2 -1.03305330 0.00000000 # rPT2 -0.72113535 0.00000000 # # E+PT2 -229.74008978 0.00000000 # E+rPT2 -229.42817183 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -228.707036482590 Variance = 3.90669578297018 PT norm = 0.657675698093422 PT2 = -1.03305329743329 rPT2 = -0.721135345114629 E+PT2 = -229.740089780024 +/- 0.000000000000000E+000 E+rPT2 = -229.428171827705 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 7.108627 GB ] [ VIRT MEM : 12.789864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.243460 s ] [ CPU TIME: 6829.623361 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 = 161.108229778789 Ven = -857.685150277611 Vee = 239.518551258939 Vecp = 0.000000000000000E+000 T = 228.351332757292 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 7.129810 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.269780 s ] [ CPU TIME: 6831.437738 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 7.129810 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.272957 s ] [ CPU TIME: 6831.649886 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 7.129810 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.276422 s ] [ CPU TIME: 6831.882827 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.130299 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.302086 s ] [ CPU TIME: 6833.657790 s ] <<<<< .. * Energy of state 1 -228.7244676808959 * S^2 of state 1 0.1180521007280717E-01 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 4 * Number of unique alpha determinants 4 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.130463 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.353825 s ] [ CPU TIME: 6837.270998 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 7.130463 GB ] [ VIRT MEM : 12.813324 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.354219 s ] [ CPU TIME: 6837.299011 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7244676808959 .. >>>>> [ RES MEM : 7.137005 GB ] [ VIRT MEM : 12.819294 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.362625 s ] [ CPU TIME: 6837.894060 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 7.137005 GB ] [ VIRT MEM : 12.819294 GB ] <<<<< .. .. >>>>> [ WALL TIME: 119.363009 s ] [ CPU TIME: 6837.921619 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) 0.2289864551275968E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6499353107 0.809E-01 3.8450269117 0.3281644443 3.5074 4 -229.7159746462 0.00 3.8744326237 0.3805095218 3.5075 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.143093 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.898336 s ] [ CPU TIME: 6869.794708 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 7.143093 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.898725 s ] [ CPU TIME: 6869.822217 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 0.2369498301366278E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.72446768 # PT2 -0.99150697 0.00000000 # rPT2 -0.71821813 0.00000000 # # E+PT2 -229.71597465 0.00000000 # E+rPT2 -229.44268581 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 1.180521007280717E-002 E = -228.724467680896 Variance = 3.87443262366835 PT norm = 0.616854538608704 PT2 = -0.991506965314490 rPT2 = -0.718218128637134 E+PT2 = -229.715974646210 +/- 0.000000000000000E+000 E+rPT2 = -229.442685809533 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.616985682435 Vee = 239.429582013319 Vecp = 0.000000000000000E+000 T = 228.354706209432 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7211 -233.01602531 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.143288 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.945807 s ] [ CPU TIME: 6873.059398 s ] <<<<< .. * Energy of state 1 -228.7336922706332 * S^2 of state 1 0.1522783726258062E-01 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 7 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.143459 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.996905 s ] [ CPU TIME: 6876.571107 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 7.143459 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 122.997307 s ] [ CPU TIME: 6876.599337 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7336922706332 .. >>>>> [ RES MEM : 7.143459 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.001083 s ] [ CPU TIME: 6876.862503 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 7.143459 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.001436 s ] [ CPU TIME: 6876.887350 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) 0.2299601100385189E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6322239881 0.909E-01 3.7824994040 0.3083512839 4.0878 9 -229.7050167417 0.00 3.8579496697 0.3586672560 4.0879 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.144039 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.106870 s ] [ CPU TIME: 6926.822909 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 7.144039 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.107272 s ] [ CPU TIME: 6926.850710 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 0.3594528953234852E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.73369227 # PT2 -0.97132447 0.00000000 # rPT2 -0.71490975 0.00000000 # # E+PT2 -229.70501674 0.00000000 # E+rPT2 -229.44860202 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 1.522783726258062E-002 E = -228.733692270633 Variance = 3.85794966966846 PT norm = 0.598888350222650 PT2 = -0.971324471028994 rPT2 = -0.714909751976701 E+PT2 = -229.705016741662 +/- 0.000000000000000E+000 E+rPT2 = -229.448602022610 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.623631016495 Vee = 239.414873355859 Vecp = 0.000000000000000E+000 T = 228.366835611213 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7182 -230.72704123 -0.7211 -231.77249037 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.144077 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.155747 s ] [ CPU TIME: 6930.092354 s ] <<<<< .. * Energy of state 1 -228.7421767359700 * S^2 of state 1 0.1610624444045649E-01 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 13 * Number of unique alpha determinants 12 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.144176 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.207647 s ] [ CPU TIME: 6933.551027 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 7.144176 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.208037 s ] [ CPU TIME: 6933.577847 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7421767359700 .. >>>>> [ RES MEM : 7.144176 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.211841 s ] [ CPU TIME: 6933.835127 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 7.144176 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127.212234 s ] [ CPU TIME: 6933.861656 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) 0.2319074198603630E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5745666662 0.148 3.8387976663 0.2663128889 4.2225 19 -229.6958826627 0.00 3.8392794242 0.3432271198 4.2228 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.144203 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.456774 s ] [ CPU TIME: 7021.909699 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 7.144203 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.457164 s ] [ CPU TIME: 7021.936005 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 0.4715855588488442E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.74217674 # PT2 -0.95370593 0.00000000 # rPT2 -0.71001092 0.00000000 # # E+PT2 -229.69588266 0.00000000 # E+rPT2 -229.45218766 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 1.610624444045649E-002 E = -228.742176735970 Variance = 3.83927942424907 PT norm = 0.585855886511751 PT2 = -0.953705926701083 rPT2 = -0.710010922703193 E+PT2 = -229.695882662671 +/- 0.000000000000000E+000 E+rPT2 = -229.452187658673 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.646149057516 Vee = 239.415469344605 Vecp = 0.000000000000000E+000 T = 228.380273198151 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7149 -229.97187116 -0.7182 -230.25172731 -0.7211 -230.88859037 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.145359 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.505933 s ] [ CPU TIME: 7025.104415 s ] <<<<< .. * Energy of state 1 -228.7510378325074 * S^2 of state 1 0.1597195583031197E-01 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 19 * Number of unique alpha determinants 18 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.145451 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.558649 s ] [ CPU TIME: 7028.599530 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 7.145451 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.559039 s ] [ CPU TIME: 7028.626439 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7510378325074 .. >>>>> [ RES MEM : 7.145451 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.563092 s ] [ CPU TIME: 7028.900697 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 7.145451 GB ] [ VIRT MEM : 12.824543 GB ] <<<<< .. .. >>>>> [ WALL TIME: 131.563486 s ] [ CPU TIME: 7028.927439 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) 0.2358020395040512E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5939480981 0.117 3.8483126598 0.2666164142 5.3080 39 -229.6869118707 0.00 3.8178988790 0.3296541676 5.3086 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.145996 GB ] [ VIRT MEM : 12.824684 GB ] <<<<< .. .. >>>>> [ WALL TIME: 136.893940 s ] [ CPU TIME: 7207.625088 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 7.145996 GB ] [ VIRT MEM : 12.824684 GB ] <<<<< .. .. >>>>> [ WALL TIME: 136.894288 s ] [ CPU TIME: 7207.646202 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 0.5883720712861987E-01 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.75103783 # PT2 -0.93587404 0.00000000 # rPT2 -0.70384771 0.00000000 # # E+PT2 -229.68691187 0.00000000 # E+rPT2 -229.45488554 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 1.597195583031197E-002 E = -228.751037832507 Variance = 3.81789887898170 PT norm = 0.574155177242961 PT2 = -0.935874038170162 rPT2 = -0.703847707927801 E+PT2 = -229.686911870678 +/- 0.000000000000000E+000 E+rPT2 = -229.454885540435 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.675023602744 Vee = 239.417145163561 Vecp = 0.000000000000000E+000 T = 228.398610827887 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7100 -229.76298739 -0.7149 -229.85104843 -0.7182 -230.02087089 -0.7211 -230.41429862 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.146893 GB ] [ VIRT MEM : 12.826595 GB ] <<<<< .. .. >>>>> [ WALL TIME: 136.974380 s ] [ CPU TIME: 7212.549199 s ] <<<<< .. * Energy of state 1 -228.7613121638691 * S^2 of state 1 0.1377043890565237E-01 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 32 * Number of unique alpha determinants 32 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.147156 GB ] [ VIRT MEM : 12.826763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.026037 s ] [ CPU TIME: 7215.752718 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 7.147156 GB ] [ VIRT MEM : 12.826763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.026402 s ] [ CPU TIME: 7215.776112 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7613121638691 .. >>>>> [ RES MEM : 7.147156 GB ] [ VIRT MEM : 12.826763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.030154 s ] [ CPU TIME: 7216.015191 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 7.147156 GB ] [ VIRT MEM : 12.826763 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.030505 s ] [ CPU TIME: 7216.037727 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) 0.2435912787914276E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.4725508644 0.247 3.8290210642 0.2230514580 7.0393 74 -229.6589336699 0.117E-01 3.7670836477 0.3072816111 8.5841 78 -229.6779046951 0.00 3.7874226573 0.3166143134 8.7221 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.155548 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. .. >>>>> [ WALL TIME: 145.777250 s ] [ CPU TIME: 7658.944719 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 7.155548 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. .. >>>>> [ WALL TIME: 145.777646 s ] [ CPU TIME: 7658.971411 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 0.7232422015851363E-01 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.76131216 # PT2 -0.91659253 0.00000000 # rPT2 -0.69617391 0.00000000 # # E+PT2 -229.67790470 0.00000000 # E+rPT2 -229.45748607 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 1.377043890565237E-002 E = -228.761312163869 Variance = 3.78742265728789 PT norm = 0.562684914845804 PT2 = -0.916592531269531 rPT2 = -0.696173907532571 E+PT2 = -229.677904695139 +/- 0.000000000000000E+000 E+rPT2 = -229.457486071402 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.681230723286 Vee = 239.403066423833 Vecp = 0.000000000000000E+000 T = 228.408622356795 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7038 -229.69340852 -0.7100 -229.72292968 -0.7149 -229.77994194 -0.7182 -229.88939555 -0.7211 -230.14285284 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.156025 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. .. >>>>> [ WALL TIME: 145.838239 s ] [ CPU TIME: 7662.956085 s ] <<<<< .. * Energy of state 1 -228.7744704132440 * S^2 of state 1 0.1489350848287123E-01 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 58 * Number of unique alpha determinants 58 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.156086 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. .. >>>>> [ WALL TIME: 146.082990 s ] [ CPU TIME: 7679.993684 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 7.156086 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. .. >>>>> [ WALL TIME: 146.083387 s ] [ CPU TIME: 7680.022126 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7744704132440 .. >>>>> [ RES MEM : 7.156086 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. .. >>>>> [ WALL TIME: 146.088882 s ] [ CPU TIME: 7680.410829 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 7.156086 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. .. >>>>> [ WALL TIME: 146.089275 s ] [ CPU TIME: 7680.438790 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) 0.2591697573661804E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.4663948259 0.241 3.7756695910 0.2118158100 8.2139 68 -229.6491202466 0.121E-01 3.7596305912 0.2905172491 9.8059 83 -229.6537469570 0.993E-02 3.7559031731 0.2935625661 11.4531 137 -229.6622343458 0.606E-02 3.7529955570 0.2987461414 12.9006 143 -229.6613991232 0.595E-02 3.7523426858 0.2981432821 13.9902 154 -229.6674623488 0.00 3.7533929983 0.3007898588 14.4402 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.156883 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.553336 s ] [ CPU TIME: 8554.173494 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 7.156883 GB ] [ VIRT MEM : 12.832603 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.553723 s ] [ CPU TIME: 8554.197800 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 0.8944278631580233E-01 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.77447041 # PT2 -0.89299194 0.00000000 # rPT2 -0.68649977 0.00000000 # # E+PT2 -229.66746235 0.00000000 # E+rPT2 -229.46097018 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 1.489350848287123E-002 E = -228.774470413244 Variance = 3.75339299832821 PT norm = 0.548443122697042 PT2 = -0.892991935564170 rPT2 = -0.686499767429650 E+PT2 = -229.667462348808 +/- 0.000000000000000E+000 E+rPT2 = -229.460970180674 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.656104092375 Vee = 239.365148455876 Vecp = 0.000000000000000E+000 T = 228.408255444466 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6962 -229.70821078 -0.7038 -229.70200289 -0.7100 -229.71418819 -0.7149 -229.74803903 -0.7182 -229.81852385 -0.7211 -229.98493550 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.166759 GB ] [ VIRT MEM : 12.836514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.659605 s ] [ CPU TIME: 8561.338780 s ] <<<<< .. * Energy of state 1 -228.7918845094006 * S^2 of state 1 0.1842439842378688E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 118 * Number of unique alpha determinants 118 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.166767 GB ] [ VIRT MEM : 12.836514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.720428 s ] [ CPU TIME: 8565.374595 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 7.166767 GB ] [ VIRT MEM : 12.836514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.720817 s ] [ CPU TIME: 8565.403123 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7918845094006 .. >>>>> [ RES MEM : 7.166767 GB ] [ VIRT MEM : 12.836514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.724797 s ] [ CPU TIME: 8565.688302 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 7.166767 GB ] [ VIRT MEM : 12.836514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.725180 s ] [ CPU TIME: 8565.716188 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) 0.2903267145156860E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.4531677481 0.241 3.5960716382 0.1983905079 11.2188 87 -229.6433195233 0.982E-02 3.6896536496 0.2766171194 12.5252 119 -229.6482977591 0.720E-02 3.6884185736 0.2797879907 13.5861 138 -229.6509800480 0.628E-02 3.6932580631 0.2810017405 15.3208 152 -229.6515135472 0.572E-02 3.6932994511 0.2811939360 16.6428 165 -229.6523265428 0.527E-02 3.6926503382 0.2817623796 17.6728 200 -229.6547441275 0.445E-02 3.7027333963 0.2823094985 18.7988 210 -229.6535071326 0.437E-02 3.7029031972 0.2814140763 20.0140 214 -229.6536627439 0.429E-02 3.7025696927 0.2815448187 21.1439 227 -229.6535316389 0.419E-02 3.7041222702 0.2812802595 22.2140 262 -229.6547222648 0.363E-02 3.7058750502 0.2818892416 23.2178 280 -229.6542811631 0.353E-02 3.7054424770 0.2815918759 24.3804 290 -229.6543616228 0.341E-02 3.7063379219 0.2815374917 25.5684 309 -229.6529171611 0.354E-02 3.7058958602 0.2806935980 26.8297 313 -229.6555900530 0.00 3.7075652881 0.2820530511 26.8298 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.166996 GB ] [ VIRT MEM : 12.836742 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187.577224 s ] [ CPU TIME: 10326.972855 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 7.166996 GB ] [ VIRT MEM : 12.836742 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187.577611 s ] [ CPU TIME: 10326.997105 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 0.1118574040419723 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.79188451 # PT2 -0.86370554 0.00000000 # rPT2 -0.67368939 0.00000000 # # E+PT2 -229.65559005 0.00000000 # E+rPT2 -229.46557390 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 1.842439842378688E-002 E = -228.791884509401 Variance = 3.70756528808528 PT norm = 0.531086670024579 PT2 = -0.863705543629518 rPT2 = -0.673689394446991 E+PT2 = -229.655590053030 +/- 0.000000000000000E+000 E+rPT2 = -229.465573903848 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.635128245772 Vee = 239.321315811007 Vecp = 0.000000000000000E+000 T = 228.413698146576 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6865 -229.70768079 -0.6962 -229.70789400 -0.7038 -229.70497279 -0.7100 -229.71088936 -0.7149 -229.73117241 -0.7182 -229.77652559 -0.7211 -229.88608541 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 7.177399 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187.822104 s ] [ CPU TIME: 10343.758422 s ] <<<<< .. * Energy of state 1 -228.8146768691631 * S^2 of state 1 0.2166067430721175E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 226 * Number of unique alpha determinants 227 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.177399 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187.893099 s ] [ CPU TIME: 10348.120002 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 7.177399 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187.893491 s ] [ CPU TIME: 10348.147972 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.8146768691631 .. >>>>> [ RES MEM : 7.177399 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187.898733 s ] [ CPU TIME: 10348.518723 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 7.177399 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 187.899113 s ] [ CPU TIME: 10348.545972 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) 0.3526406288146973E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.4325594244 0.247 3.6370136758 0.1810825932 18.2270 171 -229.6411522217 0.539E-02 3.6372407454 0.2610261083 19.4266 189 -229.6417893321 0.488E-02 3.6374681404 0.2612877352 20.5685 201 -229.6413937729 0.488E-02 3.6372946122 0.2609168991 21.8770 212 -229.6425922667 0.470E-02 3.6451403357 0.2608984709 23.0832 239 -229.6427339782 0.443E-02 3.6436739837 0.2610641008 24.4711 256 -229.6437422927 0.420E-02 3.6445456272 0.2615915170 25.4841 266 -229.6432649185 0.409E-02 3.6438277029 0.2613273681 26.9520 292 -229.6428145788 0.380E-02 3.6447945435 0.2609009377 28.3860 300 -229.6408002748 0.415E-02 3.6458219842 0.2597721202 29.4820 318 -229.6411360686 0.392E-02 3.6433680930 0.2601595680 31.1807 341 -229.6421527750 0.370E-02 3.6445714821 0.2606149978 32.4560 364 -229.6417850495 0.349E-02 3.6450204172 0.2603441700 34.0293 383 -229.6420838242 0.357E-02 3.6474148544 0.2603068612 35.0932 384 -229.6420959304 0.356E-02 3.6472978102 0.2603232940 36.9790 430 -229.6440395338 0.329E-02 3.6531252937 0.2610109100 38.8420 445 -229.6441303123 0.318E-02 3.6514178087 0.2611998803 39.8825 470 -229.6442948700 0.306E-02 3.6518554218 0.2612696278 41.0790 491 -229.6447135590 0.295E-02 3.6513389444 0.2615391810 42.4240 502 -229.6447578016 0.288E-02 3.6502681089 0.2616504486 43.5298 516 -229.6452230608 0.283E-02 3.6508252297 0.2618824887 44.5563 528 -229.6444897317 0.287E-02 3.6496626779 0.2615011403 45.5870 551 -229.6447393408 0.287E-02 3.6517043262 0.2614926744 46.5872 562 -229.6447783554 0.282E-02 3.6507406631 0.2615929732 47.6318 564 -229.6447852855 0.281E-02 3.6505694902 0.2616107890 49.2965 604 -229.6442670792 0.265E-02 3.6485210831 0.2614023944 50.3715 627 -229.6444743115 0.256E-02 3.6479060590 0.2615653933 51.3943 630 -229.6434451971 0.00 3.6397641913 0.2613046216 51.4849 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.178169 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 239.432488 s ] [ CPU TIME: 13906.110490 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 7.178169 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 239.432878 s ] [ CPU TIME: 13906.134060 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 0.1407592531852924 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.81467687 # PT2 -0.82876833 0.00000000 # rPT2 -0.65707230 0.00000000 # # E+PT2 -229.64344520 0.00000000 # E+rPT2 -229.47174917 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 2.166067430721175E-002 E = -228.814676869163 Variance = 3.63976419130993 PT norm = 0.511179637358023 PT2 = -0.828768327938800 rPT2 = -0.657072299358559 E+PT2 = -229.643445197102 +/- 0.000000000000000E+000 E+rPT2 = -229.471749168522 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.528855072292 Vee = 239.218102864091 Vecp = 0.000000000000000E+000 T = 228.387845560250 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6737 -229.71593116 -0.6865 -229.71257227 -0.6962 -229.71125753 -0.7038 -229.70894512 -0.7100 -229.71164173 -0.7149 -229.72375036 -0.7182 -229.75290605 =========== =================== * Number of unique alpha determinants 382 * Number of unique beta determinants 380 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 7.178574 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 239.528253 s ] [ CPU TIME: 13911.896877 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 7.178574 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 239.529384 s ] [ CPU TIME: 13911.967304 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 7.178574 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 239.530687 s ] [ CPU TIME: 13912.047849 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 7.178574 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 239.531445 s ] [ CPU TIME: 13912.094637 s ] <<<<< .. .. >>>>> [ RES MEM : 7.178791 GB ] [ VIRT MEM : 12.842869 GB ] <<<<< .. .. >>>>> [ WALL TIME: 239.531809 s ] [ CPU TIME: 13912.117524 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) 0.3361519426107407E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -228.8146924007 0.021610 0.161E-01 2 -228.8440666892 0.027317 0.867E-03 3 -228.8443010615 0.026769 0.689E-04 4 -228.8443398111 0.027206 0.246E-05 5 -228.8443418314 0.027207 0.897E-07 6 -228.8443419307 0.027195 0.227E-08 7 -228.8443419336 0.027194 0.703E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.176064 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 239.827187 s ] [ CPU TIME: 13931.670002 s ] <<<<< .. .. >>>>> [ RES MEM : 7.176064 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 239.827577 s ] [ CPU TIME: 13931.697707 s ] <<<<< .. * Energy of state 1 -228.8443419335617 * S^2 of state 1 0.2719411330906853E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.176212 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 239.919414 s ] [ CPU TIME: 13936.758531 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 7.176212 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 239.919806 s ] [ CPU TIME: 13936.786390 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 48 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.8443419335617 .. >>>>> [ RES MEM : 7.176212 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 239.932411 s ] [ CPU TIME: 13937.662735 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 7.176212 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 239.932795 s ] [ CPU TIME: 13937.689972 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 48 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4772824645042419E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6298745497 0.482E-03 3.5536168053 0.2368609600 33.9768 7 -229.6296501158 0.157E-03 3.5527355107 0.2367779405 36.1545 8 -229.6295340913 0.196E-03 3.5521944343 0.2367474463 38.3072 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.178410 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.907233 s ] [ CPU TIME: 16563.204459 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 7.178410 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.907627 s ] [ CPU TIME: 16563.229661 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 48 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1778129812279637 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.84434193 # PT2 -0.78519216 0.00019566 # rPT2 -0.63488480 0.00015821 # # E+PT2 -229.62953409 0.00019566 # E+rPT2 -229.47922674 0.00015821 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 2.719411330906853E-002 E = -228.844341933562 Variance = 3.55219443432651 PT norm = 0.486567000874336 PT2 = -0.785192157702301 rPT2 = -0.634884802087991 E+PT2 = -229.629534091264 +/- 1.956631968156826E-004 E+rPT2 = -229.479226735650 +/- 1.582078842327492E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.496705147323 Vee = 239.149854461192 Vecp = 0.000000000000000E+000 T = 228.394278973781 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6571 -229.69319380 -0.6737 -229.70218367 -0.6865 -229.70453811 -0.6962 -229.70556698 -0.7038 -229.70521977 -0.7100 -229.70731865 -0.7149 -229.71521386 =========== =================== * Number of unique alpha determinants 652 * Number of unique beta determinants 652 .. >>>>> [ RES MEM : 7.178486 GB ] [ VIRT MEM : 12.839806 GB ] <<<<< .. .. >>>>> [ WALL TIME: 279.972216 s ] [ CPU TIME: 16567.380537 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) 0.6146360188722610E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -228.8443613537 0.027276 0.186E-01 2 -228.8821333455 0.035948 0.153E-02 3 -228.8825428165 0.035253 0.504E-04 4 -228.8825877663 0.035859 0.116E-05 5 -228.8825890937 0.035878 0.247E-07 6 -228.8825891243 0.035880 0.783E-09 7 -228.8825891253 0.035880 0.169E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.180176 GB ] [ VIRT MEM : 12.840961 GB ] <<<<< .. .. >>>>> [ WALL TIME: 280.016270 s ] [ CPU TIME: 16570.485164 s ] <<<<< .. .. >>>>> [ RES MEM : 7.180176 GB ] [ VIRT MEM : 12.840961 GB ] <<<<< .. .. >>>>> [ WALL TIME: 280.016672 s ] [ CPU TIME: 16570.514698 s ] <<<<< .. * Energy of state 1 -228.8825891253462 * S^2 of state 1 0.3588048486572235E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.180767 GB ] [ VIRT MEM : 12.844872 GB ] <<<<< .. .. >>>>> [ WALL TIME: 280.303697 s ] [ CPU TIME: 16588.177165 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 7.180767 GB ] [ VIRT MEM : 12.844872 GB ] <<<<< .. .. >>>>> [ WALL TIME: 280.304061 s ] [ CPU TIME: 16588.204682 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 63 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.8825891253462 .. >>>>> [ RES MEM : 7.180767 GB ] [ VIRT MEM : 12.844872 GB ] <<<<< .. .. >>>>> [ WALL TIME: 280.315417 s ] [ CPU TIME: 16589.015800 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 7.180767 GB ] [ VIRT MEM : 12.844872 GB ] <<<<< .. .. >>>>> [ WALL TIME: 280.315777 s ] [ CPU TIME: 16589.042733 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 63 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7265425920486450E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6139395447 0.933E-03 3.4376647675 0.2089342521 57.9064 11 -229.6138307559 0.301E-03 3.4374606810 0.2088881939 60.3393 12 -229.6139350174 0.294E-03 3.4380097224 0.2089063822 62.7034 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.221203 GB ] [ VIRT MEM : 12.882832 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.056467 s ] [ CPU TIME: 20939.041775 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 7.221203 GB ] [ VIRT MEM : 12.882832 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.056860 s ] [ CPU TIME: 20939.066347 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 63 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2249182624835175 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.88258913 # PT2 -0.73134589 0.00029404 # rPT2 -0.60496487 0.00024323 # # E+PT2 -229.61393502 0.00029404 # E+rPT2 -229.48755400 0.00024323 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 3.588048486572235E-002 E = -228.882589125346 Variance = 3.43800972241319 PT norm = 0.457062777087493 PT2 = -0.731345892075437 rPT2 = -0.604964869773589 E+PT2 = -229.613935017422 +/- 2.940397099954156E-004 E+rPT2 = -229.487553995120 +/- 2.432278581080649E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.443507284043 Vee = 239.054070283624 Vecp = 0.000000000000000E+000 T = 228.398618096283 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6349 -229.65592668 -0.6571 -229.67040538 -0.6737 -229.68089559 -0.6865 -229.68655855 -0.6962 -229.69001637 -0.7038 -229.69181075 -0.7100 -229.69447762 =========== =================== * Number of unique alpha determinants 1132 * Number of unique beta determinants 1132 .. >>>>> [ RES MEM : 7.221912 GB ] [ VIRT MEM : 12.882832 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.129420 s ] [ CPU TIME: 20943.726641 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) 0.1147441938519478E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -228.8826096300 0.035904 0.206E-01 2 -228.9297233349 0.040725 0.137E-02 3 -228.9301534948 0.039502 0.466E-04 4 -228.9302014206 0.040017 0.109E-05 5 -228.9302028381 0.040065 0.527E-07 6 -228.9302028981 0.040066 0.281E-08 7 -228.9302029013 0.040068 0.109E-09 8 -228.9302029015 0.040068 0.350E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.230545 GB ] [ VIRT MEM : 12.887432 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.224078 s ] [ CPU TIME: 20950.418658 s ] <<<<< .. .. >>>>> [ RES MEM : 7.229179 GB ] [ VIRT MEM : 12.885132 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.224730 s ] [ CPU TIME: 20950.465454 s ] <<<<< .. * Energy of state 1 -228.9302029014700 * S^2 of state 1 0.4006824320640677E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.230000 GB ] [ VIRT MEM : 12.889042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.443919 s ] [ CPU TIME: 20960.056917 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 7.230000 GB ] [ VIRT MEM : 12.889042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.444331 s ] [ CPU TIME: 20960.086309 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 78 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.9302029014700 .. >>>>> [ RES MEM : 7.232643 GB ] [ VIRT MEM : 12.889042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.455629 s ] [ CPU TIME: 20960.884613 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 7.232643 GB ] [ VIRT MEM : 12.889042 GB ] <<<<< .. .. >>>>> [ WALL TIME: 343.456026 s ] [ CPU TIME: 20960.913107 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 78 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1225058376789093 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6004865666 0.818E-03 3.2937046606 0.1802555095 113.3398 19 -229.5999911782 0.218E-03 3.2938927006 0.1800684300 118.5234 20 -229.6000027139 0.193E-03 3.2940619672 0.1800660470 120.7584 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.335850 GB ] [ VIRT MEM : 12.984638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 464.257543 s ] [ CPU TIME: 29607.765384 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 7.335850 GB ] [ VIRT MEM : 12.984638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 464.257971 s ] [ CPU TIME: 29607.796368 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 78 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2822170630307124 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.93020290 # PT2 -0.66979981 0.00019259 # rPT2 -0.56759519 0.00016320 # # E+PT2 -229.60000271 0.00019259 # E+rPT2 -229.49779809 0.00016320 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 4.006824320640677E-002 E = -228.930202901470 Variance = 3.29406196722473 PT norm = 0.424341898740810 PT2 = -0.669799812444282 rPT2 = -0.567595190228350 E+PT2 = -229.600002713914 +/- 1.925896907794965E-004 E+rPT2 = -229.497798091698 +/- 1.632024675777298E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.450756325153 Vee = 238.975155893695 Vecp = 0.000000000000000E+000 T = 228.437167751199 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6050 -229.65339215 -0.6349 -229.65442689 -0.6571 -229.66181096 -0.6737 -229.66911806 -0.6865 -229.67415788 -0.6962 -229.67771811 -0.7038 -229.68003178 =========== =================== * Number of unique alpha determinants 1890 * Number of unique beta determinants 1890 .. >>>>> [ RES MEM : 7.337349 GB ] [ VIRT MEM : 12.984638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 464.341815 s ] [ CPU TIME: 29613.679458 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) 0.2131707593798637E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -228.9302179946 0.040073 0.231E-01 2 -228.9880958434 0.044064 0.147E-02 3 -228.9886661238 0.042706 0.540E-04 4 -228.9887260113 0.043166 0.133E-05 5 -228.9887279128 0.043201 0.892E-07 6 -228.9887280039 0.043199 0.259E-08 7 -228.9887280079 0.043200 0.826E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.348358 GB ] [ VIRT MEM : 12.996117 GB ] <<<<< .. .. >>>>> [ WALL TIME: 464.522232 s ] [ CPU TIME: 29626.508087 s ] <<<<< .. .. >>>>> [ RES MEM : 7.344681 GB ] [ VIRT MEM : 12.989227 GB ] <<<<< .. .. >>>>> [ WALL TIME: 464.523166 s ] [ CPU TIME: 29626.577150 s ] <<<<< .. * Energy of state 1 -228.9887280079046 * S^2 of state 1 0.4320034332008447E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.343170 GB ] [ VIRT MEM : 12.986511 GB ] <<<<< .. .. >>>>> [ WALL TIME: 464.907588 s ] [ CPU TIME: 29642.332836 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 7.343170 GB ] [ VIRT MEM : 12.986511 GB ] <<<<< .. .. >>>>> [ WALL TIME: 464.908006 s ] [ CPU TIME: 29642.363428 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 93 * pt2_n_tasks_max 2 * PT2 Energy denominator -228.9887280079046 .. >>>>> [ RES MEM : 7.340740 GB ] [ VIRT MEM : 12.985870 GB ] <<<<< .. .. >>>>> [ WALL TIME: 464.919756 s ] [ CPU TIME: 29643.206083 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 7.340740 GB ] [ VIRT MEM : 12.985870 GB ] <<<<< .. .. >>>>> [ WALL TIME: 464.920163 s ] [ CPU TIME: 29643.235670 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 93 * pt2_n_tasks_max 2 * Number of tasks 10663 * Number of fragmented tasks 423 * Number of threads for PT2 72 * Memory (Gb) 0.2222453236579895 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5877271831 0.346E-03 3.1035268997 0.1496875429 109.2542 11 -229.5882895688 0.650E-03 3.1102003601 0.1497290705 120.6646 12 -229.5883173705 0.592E-03 3.1103743259 0.1497284693 126.1140 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.530361 GB ] [ VIRT MEM : 13.148590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 593.775586 s ] [ CPU TIME: 38879.600100 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 7.530361 GB ] [ VIRT MEM : 13.148590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 593.776004 s ] [ CPU TIME: 38879.630356 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 93 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3507129951209036 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.98872801 # PT2 -0.59958936 0.00059226 # rPT2 -0.52150519 0.00051513 # # E+PT2 -229.58831737 0.00059226 # E+rPT2 -229.51023320 0.00051513 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 4.320034332008447E-002 E = -228.988728007905 Variance = 3.11037432589169 PT norm = 0.386947631164073 PT2 = -0.599589362550572 rPT2 = -0.521505188903139 E+PT2 = -229.588317370455 +/- 5.922628782383664E-004 E+rPT2 = -229.510233196808 +/- 5.151328283779632E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.438283821398 Vee = 238.870530311430 Vecp = 0.000000000000000E+000 T = 228.470795723274 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5676 -229.65093555 -0.6050 -229.65193402 -0.6349 -229.65286437 -0.6571 -229.65715048 -0.6737 -229.66204681 -0.6865 -229.66590749 -0.6962 -229.66888959 =========== =================== * Number of unique alpha determinants 3254 * Number of unique beta determinants 3254 .. >>>>> [ RES MEM : 7.532146 GB ] [ VIRT MEM : 13.148590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 593.903906 s ] [ CPU TIME: 38888.668120 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) 0.4039027914404869E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -228.9887481075 0.043228 0.242E-01 2 -229.0567230661 0.046234 0.144E-02 3 -229.0573868779 0.044660 0.549E-04 4 -229.0574553148 0.045006 0.145E-05 5 -229.0574575714 0.045024 0.102E-06 6 -229.0574576980 0.045020 0.404E-08 7 -229.0574577042 0.045020 0.129E-09 8 -229.0574577044 0.045021 0.346E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.552086 GB ] [ VIRT MEM : 13.171741 GB ] <<<<< .. .. >>>>> [ WALL TIME: 594.421470 s ] [ CPU TIME: 38925.827718 s ] <<<<< .. .. >>>>> [ RES MEM : 7.543877 GB ] [ VIRT MEM : 13.157871 GB ] <<<<< .. .. >>>>> [ WALL TIME: 594.423064 s ] [ CPU TIME: 38925.942854 s ] <<<<< .. * Energy of state 1 -229.0574577044109 * S^2 of state 1 0.4502066220169997E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.536774 GB ] [ VIRT MEM : 13.148590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 594.988497 s ] [ CPU TIME: 38948.323506 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 7.536774 GB ] [ VIRT MEM : 13.148590 GB ] <<<<< .. .. >>>>> [ WALL TIME: 594.988950 s ] [ CPU TIME: 38948.356224 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -229.0574577044109 .. >>>>> [ RES MEM : 7.542015 GB ] [ VIRT MEM : 13.153496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 595.005423 s ] [ CPU TIME: 38949.522499 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 7.542015 GB ] [ VIRT MEM : 13.153496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 595.005864 s ] [ CPU TIME: 38949.554169 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21764 * Number of fragmented tasks 642 * Number of threads for PT2 72 * Memory (Gb) 0.4216868340969085 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5801315790 0.118E-02 2.8799304205 0.1201953915 155.7210 12 -229.5793854936 0.711E-03 2.8760386916 0.1200116548 174.7319 13 -229.5790718189 0.728E-03 2.8748140324 0.1199389828 176.7356 14 -229.5789858367 0.678E-03 2.8747797171 0.1199092410 194.1948 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.869297 GB ] [ VIRT MEM : 13.428200 GB ] <<<<< .. .. >>>>> [ WALL TIME: 800.642820 s ] [ CPU TIME: 53694.793769 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 7.869297 GB ] [ VIRT MEM : 13.428200 GB ] <<<<< .. .. >>>>> [ WALL TIME: 800.643281 s ] [ CPU TIME: 53694.826670 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 0.4292868336721070 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.05745770 # PT2 -0.52175090 0.00059766 # rPT2 -0.46586569 0.00053364 # # E+PT2 -229.57920860 0.00059766 # E+rPT2 -229.52332339 0.00053364 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 4.502066220169997E-002 E = -229.057457704411 Variance = 2.87551359795070 PT norm = 0.346352306519697 PT2 = -0.521750895994971 rPT2 = -0.465865685521243 E+PT2 = -229.579208600406 +/- 5.976572586941130E-004 E+rPT2 = -229.523323389932 +/- 5.336416490427330E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.412225981255 Vee = 238.744843774530 Vecp = 0.000000000000000E+000 T = 228.501694723525 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5215 -229.63292666 -0.5676 -229.64022876 -0.6050 -229.64383229 -0.6349 -229.64610015 -0.6571 -229.64965557 -0.6737 -229.65351435 -0.6865 -229.65672898 =========== =================== * Number of unique alpha determinants 5715 * Number of unique beta determinants 5715 .. >>>>> [ RES MEM : 7.874180 GB ] [ VIRT MEM : 13.428200 GB ] <<<<< .. .. >>>>> [ WALL TIME: 800.908537 s ] [ CPU TIME: 53713.726830 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) 0.7746146619319916E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.0574634671 0.045016 0.236E-01 2 -229.1337760175 0.042885 0.143E-02 3 -229.1345336446 0.041133 0.498E-04 4 -229.1346065423 0.041245 0.145E-05 5 -229.1346091910 0.041225 0.140E-06 6 -229.1346093751 0.041216 0.440E-08 7 -229.1346093828 0.041218 0.141E-09 8 -229.1346093831 0.041219 0.534E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.908154 GB ] [ VIRT MEM : 13.474598 GB ] <<<<< .. .. >>>>> [ WALL TIME: 802.543342 s ] [ CPU TIME: 53831.135077 s ] <<<<< .. .. >>>>> [ RES MEM : 7.891800 GB ] [ VIRT MEM : 13.446758 GB ] <<<<< .. .. >>>>> [ WALL TIME: 802.546140 s ] [ CPU TIME: 53831.336344 s ] <<<<< .. * Energy of state 1 -229.1346093830611 * S^2 of state 1 0.4121878568820496E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 7.878521 GB ] [ VIRT MEM : 13.428989 GB ] <<<<< .. .. >>>>> [ WALL TIME: 803.442468 s ] [ CPU TIME: 53865.258411 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 7.878521 GB ] [ VIRT MEM : 13.428989 GB ] <<<<< .. .. >>>>> [ WALL TIME: 803.442959 s ] [ CPU TIME: 53865.294320 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -229.1346093830611 .. >>>>> [ RES MEM : 7.887421 GB ] [ VIRT MEM : 13.438778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 803.464936 s ] [ CPU TIME: 53866.871432 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 7.887421 GB ] [ VIRT MEM : 13.438778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 803.465435 s ] [ CPU TIME: 53866.907485 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 57570 * Number of fragmented tasks 13742 * Number of threads for PT2 72 * Memory (Gb) 0.8205694377422332 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5736509033 0.117E-02 2.5942232657 0.0922427871 188.3943 8 -229.5744877822 0.881E-03 2.5982656228 0.0924378430 250.5658 13 -229.5751438084 0.742E-03 2.6033593316 0.0925766335 252.7338 15 -229.5756685711 0.739E-03 2.6059074808 0.0926852746 257.2402 17 -229.5755271835 0.640E-03 2.6066158030 0.0926251293 264.1146 18 -229.5754286205 0.611E-03 2.6062249661 0.0926004903 290.9941 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.517731 GB ] [ VIRT MEM : 13.979168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1094.664492 s ] [ CPU TIME: 74753.658514 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 8.517731 GB ] [ VIRT MEM : 13.979168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1094.664985 s ] [ CPU TIME: 74753.693909 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 0.5145085579155880 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.13460938 # PT2 -0.44081924 0.00061097 # rPT2 -0.40345876 0.00055919 # # E+PT2 -229.57542862 0.00061097 # E+rPT2 -229.53806814 0.00055919 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 4.121878568820496E-002 E = -229.134609383061 Variance = 2.60622496605096 PT norm = 0.304303286783970 PT2 = -0.440819237439372 rPT2 = -0.403458758561566 E+PT2 = -229.575428620500 +/- 6.109675235539609E-004 E+rPT2 = -229.538068141623 +/- 5.591865727239683E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.513550298063 Vee = 238.675627876508 Vecp = 0.000000000000000E+000 T = 228.595083259706 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4659 -229.63339248 -0.5215 -229.63319694 -0.5676 -229.63674763 -0.6050 -229.63948629 -0.6349 -229.64153948 -0.6571 -229.64428751 -0.6737 -229.64724168 =========== =================== * Number of unique alpha determinants 10388 * Number of unique beta determinants 10388 .. >>>>> [ RES MEM : 8.529392 GB ] [ VIRT MEM : 13.979168 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1095.510291 s ] [ CPU TIME: 74814.309535 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) 0.1506011076271534 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.1346105003 0.041220 0.219E-01 2 -229.2156091780 0.033736 0.122E-02 3 -229.2163714648 0.032337 0.460E-04 4 -229.2164466060 0.032338 0.125E-05 5 -229.2164489272 0.032310 0.810E-07 6 -229.2164490552 0.032298 0.281E-08 7 -229.2164490608 0.032297 0.113E-09 8 -229.2164490610 0.032296 0.343E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 8.587399 GB ] [ VIRT MEM : 14.078213 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1101.748965 s ] [ CPU TIME: 75262.376488 s ] <<<<< .. .. >>>>> [ RES MEM : 8.554440 GB ] [ VIRT MEM : 14.022541 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1101.753682 s ] [ CPU TIME: 75262.715934 s ] <<<<< .. * Energy of state 1 -229.2164490610376 * S^2 of state 1 0.3229645953928041E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.524532 GB ] [ VIRT MEM : 13.987297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1103.353078 s ] [ CPU TIME: 75315.391962 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 8.524532 GB ] [ VIRT MEM : 13.987297 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1103.353692 s ] [ CPU TIME: 75315.436443 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -229.2164490610376 .. >>>>> [ RES MEM : 8.545830 GB ] [ VIRT MEM : 14.007812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1103.394627 s ] [ CPU TIME: 75318.375663 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 8.545830 GB ] [ VIRT MEM : 14.007812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1103.395217 s ] [ CPU TIME: 75318.418221 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 137760 * Number of fragmented tasks 23753 * Number of threads for PT2 72 * Memory (Gb) 1.618334645032883 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5757301060 0.152E-02 2.2854350325 0.0687300218 243.4378 5 -229.5761312929 0.162E-02 2.2799406402 0.0689437483 306.0918 8 -229.5748781441 0.810E-03 2.2775854596 0.0685146877 321.6185 9 -229.5747607994 0.722E-03 2.2781526501 0.0684593920 366.9248 15 -229.5751598849 0.388E-03 2.2835132782 0.0684665001 404.9909 18 -229.5748156495 0.453E-03 2.2809013567 0.0684101910 413.8271 19 -229.5748308171 0.429E-03 2.2814064942 0.0684069921 444.7846 22 -229.5748804809 0.415E-03 2.2808836350 0.0684377465 446.6538 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.250484 GB ] [ VIRT MEM : 14.533638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1555.551616 s ] [ CPU TIME: 107746.246850 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 9.250484 GB ] [ VIRT MEM : 14.533638 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1555.552196 s ] [ CPU TIME: 107746.288504 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 0.6029371644514927 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.21644906 # PT2 -0.35843142 0.00041494 # rPT2 -0.33547244 0.00038836 # # E+PT2 -229.57488048 0.00041494 # E+rPT2 -229.55192150 0.00038836 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 3.229645953928041E-002 E = -229.216449061038 Variance = 2.28088363504579 PT norm = 0.261606090290574 PT2 = -0.358431419814029 rPT2 = -0.335472441886163 E+PT2 = -229.574880480852 +/- 4.149406770776200E-004 E+rPT2 = -229.551921502924 +/- 3.883620533304564E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.697735335757 Vee = 238.644374706380 Vecp = 0.000000000000000E+000 T = 228.728681789551 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4035 -229.62027968 -0.4659 -229.62575766 -0.5215 -229.62799099 -0.5676 -229.63113184 -0.6050 -229.63370907 -0.6349 -229.63574334 -0.6571 -229.63808845 =========== =================== * Number of unique beta determinants 19652 * Number of unique alpha determinants 19652 .. >>>>> [ RES MEM : 9.216206 GB ] [ VIRT MEM : 14.490246 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1559.112413 s ] [ CPU TIME: 108001.357516 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) 0.2965501733124256 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.2164494612 0.032296 0.185E-01 2 -229.2954551152 0.023323 0.987E-03 3 -229.2961532971 0.022440 0.383E-04 4 -229.2962252553 0.022399 0.909E-06 5 -229.2962272172 0.022372 0.538E-07 6 -229.2962273129 0.022363 0.218E-08 7 -229.2962273175 0.022362 0.911E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 9.350574 GB ] [ VIRT MEM : 14.678490 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1582.332265 s ] [ CPU TIME: 109659.825478 s ] <<<<< .. .. >>>>> [ RES MEM : 9.292019 GB ] [ VIRT MEM : 14.567642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1582.340550 s ] [ CPU TIME: 109660.421318 s ] <<<<< .. * Energy of state 1 -229.2962273175208 * S^2 of state 1 0.2236196299137863E-01 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.221577 GB ] [ VIRT MEM : 14.493908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1585.447459 s ] [ CPU TIME: 109743.147027 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 9.221577 GB ] [ VIRT MEM : 14.493908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1585.448250 s ] [ CPU TIME: 109743.203615 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * PT2 Energy denominator -229.2962273175208 .. >>>>> [ RES MEM : 9.229259 GB ] [ VIRT MEM : 14.501499 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1585.521928 s ] [ CPU TIME: 109748.495328 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 9.229259 GB ] [ VIRT MEM : 14.501499 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1585.522713 s ] [ CPU TIME: 109748.552122 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 304153 * Number of fragmented tasks 38477 * Number of threads for PT2 72 * Memory (Gb) 3.213865059614181 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5817498256 0.171E-02 1.9575960329 0.0496941997 319.6105 6 -229.5808534592 0.130E-02 1.9622482991 0.0495043369 320.6136 7 -229.5811806742 0.114E-02 1.9607913227 0.0496141536 463.9076 11 -229.5795657955 0.117E-02 1.9432381930 0.0494121322 577.4644 13 -229.5789435298 0.939E-03 1.9378101907 0.0492877691 617.3916 18 -229.5790708229 0.743E-03 1.9379939493 0.0492851483 641.4781 19 -229.5791022689 0.703E-03 1.9388722816 0.0492743209 664.0366 20 -229.5790666215 0.722E-03 1.9375075872 0.0492960819 782.6484 24 -229.5794698199 0.729E-03 1.9405921127 0.0493593476 787.5135 26 -229.5796121054 0.684E-03 1.9419186698 0.0493803461 872.3316 29 -229.5794666509 0.611E-03 1.9420619761 0.0493254299 913.8495 31 -229.5793945674 0.573E-03 1.9426652865 0.0492901027 941.7347 34 -229.5793006689 0.547E-03 1.9409983670 0.0492834272 967.8339 35 -229.5794135440 0.543E-03 1.9417082203 0.0493002031 1083.8196 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 10.956238 GB ] [ VIRT MEM : 15.864441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2714.141707 s ] [ CPU TIME: 190708.232255 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 10.956238 GB ] [ VIRT MEM : 15.864441 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2714.142454 s ] [ CPU TIME: 190708.286238 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 0.6858361182865793 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.29622732 # PT2 -0.28320079 0.00050433 # rPT2 -0.26989316 0.00048063 # # E+PT2 -229.57942811 0.00050433 # E+rPT2 -229.56612048 0.00048063 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 2.236196299137863E-002 E = -229.296227317521 Variance = 1.94122010448963 PT norm = 0.222051815167703 PT2 = -0.283200788291294 rPT2 = -0.269893163740461 E+PT2 = -229.579428105812 +/- 5.043270262421964E-004 E+rPT2 = -229.566120481261 +/- 4.806286645371920E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -857.888027075605 Vee = 238.623285700437 Vecp = 0.000000000000000E+000 T = 228.860284278859 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3355 -229.62455673 -0.4035 -229.62265052 -0.4659 -229.62477461 -0.5215 -229.62629186 -0.5676 -229.62851329 -0.6050 -229.63051221 -0.6349 -229.63218952 =========== =================== * Number of unique beta determinants 38145 * Number of unique alpha determinants 38146 .. >>>>> [ RES MEM : 10.990963 GB ] [ VIRT MEM : 15.899128 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2729.207649 s ] [ CPU TIME: 191788.514188 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) 0.5883113853633404 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.2962284474 0.022362 0.138E-01 2 -229.3658711950 0.013028 0.662E-03 3 -229.3664080800 0.012607 0.319E-04 4 -229.3664706485 0.012580 0.801E-06 5 -229.3664724401 0.012565 0.461E-07 6 -229.3664725298 0.012561 0.206E-08 7 -229.3664725342 0.012560 0.958E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 11.241829 GB ] [ VIRT MEM : 16.273632 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2833.898844 s ] [ CPU TIME: 199267.432160 s ] <<<<< .. .. >>>>> [ RES MEM : 10.978271 GB ] [ VIRT MEM : 15.905945 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2833.955062 s ] [ CPU TIME: 199271.470202 s ] <<<<< .. * Energy of state 1 -229.3664725342349 * S^2 of state 1 0.1255988999986750E-01 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 10.912659 GB ] [ VIRT MEM : 15.834633 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2839.619104 s ] [ CPU TIME: 199382.504092 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 10.912659 GB ] [ VIRT MEM : 15.834633 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2839.620316 s ] [ CPU TIME: 199382.591482 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * PT2 Energy denominator -229.3664725342349 .. >>>>> [ RES MEM : 10.944347 GB ] [ VIRT MEM : 15.863922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2839.769625 s ] [ CPU TIME: 199393.314287 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 10.944347 GB ] [ VIRT MEM : 15.863922 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2839.770797 s ] [ CPU TIME: 199393.398983 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 624644 * Number of fragmented tasks 57014 * Number of threads for PT2 72 * Memory (Gb) 6.404925888776779 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5863687833 0.962E-03 1.6235233488 0.0352393476 604.1834 5 -229.5870924094 0.105E-02 1.6270228174 0.0353889524 687.3846 8 -229.5858722457 0.727E-03 1.6103926106 0.0352929132 727.4276 9 -229.5855328391 0.728E-03 1.6073168320 0.0352564861 732.8892 11 -229.5847123971 0.902E-03 1.5993516020 0.0351519307 744.3306 12 -229.5845395127 0.840E-03 1.5975831056 0.0351246648 802.9155 13 -229.5845342720 0.771E-03 1.5985895657 0.0350932235 986.9039 14 -229.5847359389 0.742E-03 1.6032199702 0.0351161428 994.9604 15 -229.5852144953 0.741E-03 1.6060889148 0.0352301685 1052.5285 18 -229.5853668117 0.699E-03 1.6063622273 0.0352587308 1169.6604 21 -229.5850229282 0.719E-03 1.6022811234 0.0352195235 1174.0334 22 -229.5850646761 0.686E-03 1.6018986049 0.0352390430 1246.3013 24 -229.5848530501 0.663E-03 1.5998288772 0.0352073050 1285.0994 25 -229.5849119896 0.638E-03 1.6002369385 0.0352230047 1336.2094 27 -229.5844058485 0.692E-03 1.5966569318 0.0351415148 1381.1015 28 -229.5843619799 0.668E-03 1.5961031532 0.0351354794 1483.6964 30 -229.5844291441 0.627E-03 1.5955318687 0.0351692149 1531.8724 32 -229.5841848539 0.638E-03 1.5930116672 0.0351407016 1565.7714 34 -229.5840581204 0.606E-03 1.5920681195 0.0351250237 1701.6534 35 -229.5840406952 0.589E-03 1.5917006025 0.0351275458 1716.9974 37 -229.5842863583 0.585E-03 1.5942868976 0.0351516884 1956.3094 40 -229.5844124685 0.576E-03 1.5949839619 0.0351749247 2009.0714 42 -229.5842880598 0.591E-03 1.5950033314 0.0351482099 2026.7284 44 -229.5845754427 0.643E-03 1.5972450075 0.0351982137 2617.2915 65 -229.5842594601 0.551E-03 1.5933244994 0.0351818905 2690.0504 68 -229.5840807913 0.539E-03 1.5911808813 0.0351701733 2760.7024 74 -229.5840502651 0.487E-03 1.5912467049 0.0351588790 2786.2094 76 -229.5839905172 0.476E-03 1.5907630451 0.0351505644 2848.2451 77 -229.5839957284 0.469E-03 1.5907013623 0.0351528255 2870.6819 79 -229.5840800435 0.462E-03 1.5914015526 0.0351608984 2881.2154 80 -229.5841319821 0.459E-03 1.5920607662 0.0351628875 3047.6364 85 -229.5842979941 0.460E-03 1.5941312645 0.0351732343 3419.2364 103 -229.5840759472 0.403E-03 1.5918902489 0.0351399378 3453.0724 104 -229.5840563983 0.390E-03 1.5918910873 0.0351342145 3470.3707 105 -229.5840726084 0.386E-03 1.5918303925 0.0351395917 3555.6647 109 -229.5840625582 0.376E-03 1.5916436381 0.0351426449 3615.5864 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 15.148438 GB ] [ VIRT MEM : 19.338089 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6457.314795 s ] [ CPU TIME: 458922.576112 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 15.148438 GB ] [ VIRT MEM : 19.338089 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6457.315960 s ] [ CPU TIME: 458922.659188 s ] <<<<< .. * Number of selectors 327680 * 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 0.7582947724963015 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.36647253 # PT2 -0.21758105 0.00036881 # rPT2 -0.21019417 0.00035629 # # E+PT2 -229.58405359 0.00036881 # E+rPT2 -229.57666670 0.00035629 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 1.255988999986750E-002 E = -229.366472534235 Variance = 1.59131432773451 PT norm = 0.187465032594068 PT2 = -0.217581053590439 rPT2 = -0.210194170747426 E+PT2 = -229.584053587825 +/- 3.688133046115050E-004 E+rPT2 = -229.576666704982 +/- 3.562920826247883E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.110741724281 Vee = 238.639176098405 Vecp = 0.000000000000000E+000 T = 228.996863312852 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2699 -229.61379890 -0.3355 -229.61868439 -0.4035 -229.61963759 -0.4659 -229.62165290 -0.5215 -229.62320356 -0.5676 -229.62511289 -0.6050 -229.62684924 =========== =================== * Number of unique beta determinants 78791 * Number of unique alpha determinants 78799 .. >>>>> [ RES MEM : 15.243458 GB ] [ VIRT MEM : 19.425385 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6521.261759 s ] [ CPU TIME: 463453.259983 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) 1.186592906713486 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.3664725427 0.012560 0.866E-02 2 -229.4176834568 0.005355 0.329E-03 3 -229.4179995560 0.005219 0.225E-04 4 -229.4180409051 0.005205 0.612E-06 5 -229.4180422173 0.005202 0.344E-07 6 -229.4180422875 0.005200 0.139E-08 7 -229.4180422910 0.005200 0.619E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 15.699306 GB ] [ VIRT MEM : 20.128510 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6977.177672 s ] [ CPU TIME: 495647.139266 s ] <<<<< .. .. >>>>> [ RES MEM : 15.172047 GB ] [ VIRT MEM : 19.394611 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6977.244850 s ] [ CPU TIME: 495651.964424 s ] <<<<< .. * Energy of state 1 -229.4180422910189 * S^2 of state 1 0.5199790442427864E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 15.056545 GB ] [ VIRT MEM : 19.274471 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6988.331372 s ] [ CPU TIME: 495836.453523 s ] <<<<< .. * Number of generators 655360 .. >>>>> [ RES MEM : 15.056545 GB ] [ VIRT MEM : 19.274471 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6988.333278 s ] [ CPU TIME: 495836.590705 s ] <<<<< .. * Number of selectors 655360 * Number of comb teeth 100 * pt2_n_tasks_max 66 * PT2 Energy denominator -229.4180422910189 .. >>>>> [ RES MEM : 15.192730 GB ] [ VIRT MEM : 19.412666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6988.653223 s ] [ CPU TIME: 495859.568862 s ] <<<<< .. * Number of generators 655360 .. >>>>> [ RES MEM : 15.192730 GB ] [ VIRT MEM : 19.412666 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6988.655096 s ] [ CPU TIME: 495859.704690 s ] <<<<< .. * Number of selectors 655360 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 1343148 * Number of fragmented tasks 74550 * Number of threads for PT2 72 * Memory (Gb) 12.78708432316780 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5911391405 0.352E-02 1.3259599730 0.0267117622 718.3745 4 -229.5904041322 0.250E-02 1.3214365296 0.0265361959 876.0304 5 -229.5893350114 0.223E-02 1.3221963452 0.0262833695 1040.7933 7 -229.5892801670 0.162E-02 1.3155499897 0.0263401651 1106.1475 8 -229.5898283628 0.152E-02 1.3177280899 0.0264447205 1189.7755 9 -229.5905723137 0.154E-02 1.3224141711 0.0266005887 1323.5474 11 -229.5900541327 0.131E-02 1.3109769426 0.0266638658 1695.7464 14 -229.5895984691 0.109E-02 1.3152758361 0.0264958167 2079.6443 17 -229.5896887402 0.102E-02 1.3133560247 0.0265733383 2143.4174 18 -229.5894199022 0.100E-02 1.3104006228 0.0265351699 2322.7305 23 -229.5886458772 0.899E-03 1.3052093390 0.0264062254 2445.3834 24 -229.5885610618 0.865E-03 1.3044765563 0.0263898628 2832.4493 31 -229.5875704708 0.678E-03 1.2950913292 0.0262476811 2835.8124 32 -229.5877860724 0.691E-03 1.2970801974 0.0262640045 3416.1454 42 -229.5881104681 0.614E-03 1.3002986455 0.0262706514 3564.5278 45 -229.5881635027 0.607E-03 1.3010047611 0.0262816663 3675.9794 46 -229.5879797065 0.622E-03 1.2996768934 0.0262547056 3681.1074 47 -229.5880142576 0.609E-03 1.3004474090 0.0262484069 4381.1304 55 -229.5878979663 0.534E-03 1.2978512099 0.0262673995 4525.6825 63 -229.5879434165 0.492E-03 1.2981916010 0.0262834112 4551.7414 67 -229.5878284436 0.479E-03 1.2966840197 0.0262705975 4938.5533 71 -229.5877364412 0.464E-03 1.2954727518 0.0262664450 5248.3512 77 -229.5877157390 0.440E-03 1.2940334310 0.0262755852 5413.7204 84 -229.5878893490 0.452E-03 1.2958560726 0.0262887864 5524.4524 85 -229.5879269573 0.448E-03 1.2964369402 0.0262885960 5560.1854 86 -229.5879476586 0.443E-03 1.2964664346 0.0262924603 5675.7395 89 -229.5881416068 0.444E-03 1.2980913233 0.0263211146 5712.5651 90 -229.5881019030 0.441E-03 1.2975568214 0.0263213039 5889.7753 91 -229.5880560822 0.439E-03 1.2971465121 0.0263150259 6406.0664 104 -229.5881978946 0.416E-03 1.2982242496 0.0263337464 6476.3163 105 -229.5881728082 0.413E-03 1.2979007077 0.0263319100 6562.1264 107 -229.5882151380 0.409E-03 1.2981820491 0.0263381093 6803.9273 114 -229.5880928071 0.387E-03 1.2971901320 0.0263191196 6857.4754 117 -229.5881431960 0.387E-03 1.2976283855 0.0263255955 7060.2554 118 -229.5881964597 0.387E-03 1.2984511322 0.0263283711 7102.4753 120 -229.5881732304 0.377E-03 1.2986205040 0.0263244109 7335.5316 125 -229.5881895938 0.363E-03 1.2988205759 0.0263289679 7388.8287 126 -229.5882205446 0.361E-03 1.2992127605 0.0263301361 7457.0353 127 -229.5882870189 0.365E-03 1.2997241459 0.0263398482 7514.4185 128 -229.5882541141 0.363E-03 1.2993932971 0.0263344083 7524.8183 129 -229.5882312330 0.361E-03 1.2990851780 0.0263332602 7562.6224 131 -229.5882842398 0.359E-03 1.2996019323 0.0263384791 7593.8803 134 -229.5882998691 0.352E-03 1.2997976107 0.0263399376 8237.9405 145 -229.5881906290 0.320E-03 1.2985024329 0.0263368665 8446.8824 146 -229.5882009416 0.318E-03 1.2987909273 0.0263370427 8451.6659 147 -229.5881924655 0.316E-03 1.2988216894 0.0263342059 8728.8115 157 -229.5881938530 0.295E-03 1.2988299329 0.0263294971 8783.8550 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.956898 GB ] [ VIRT MEM : 16.436008 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15776.911529 s ] [ CPU TIME: 1126394.164396 s ] <<<<< .. * Number of generators 655360 .. >>>>> [ RES MEM : 12.956898 GB ] [ VIRT MEM : 16.436008 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15776.913351 s ] [ CPU TIME: 1126394.295420 s ] <<<<< .. * Number of selectors 655360 * 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 0.8109170347359689 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.41804229 # PT2 -0.17015156 0.00029520 # rPT2 -0.16578649 0.00028762 # # E+PT2 -229.58819385 0.00029520 # E+rPT2 -229.58382878 0.00028762 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 5.199790442427864E-003 E = -229.418042291019 Variance = 1.29882993285374 PT norm = 0.162263665373593 PT2 = -0.170151562006392 rPT2 = -0.165786487173071 E+PT2 = -229.588193853025 +/- 2.951966812080424E-004 E+rPT2 = -229.583828778192 +/- 2.876236939910769E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.261975257877 Vee = 238.646047037620 Vecp = 0.000000000000000E+000 T = 229.089656150449 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2102 -229.61056683 -0.2699 -229.61223791 -0.3355 -229.61570494 -0.4035 -229.61713859 -0.4659 -229.61901006 -0.5215 -229.62050688 -0.5676 -229.62219656 =========== =================== * Number of unique beta determinants 176162 * Number of unique alpha determinants 176576 .. >>>>> [ RES MEM : 13.271797 GB ] [ VIRT MEM : 16.822514 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16054.031494 s ] [ CPU TIME: 1145397.340940 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) 2.449485305696726 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.4180424045 0.005200 0.377E-02 2 -229.4438322589 0.001271 0.827E-04 3 -229.4439436068 0.001242 0.113E-04 4 -229.4439593032 0.001238 0.296E-06 5 -229.4439599918 0.001242 0.171E-07 6 -229.4439600264 0.001242 0.759E-09 7 -229.4439600282 0.001242 0.344E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 14.472748 GB ] [ VIRT MEM : 18.429691 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18025.522524 s ] [ CPU TIME: 1280517.369092 s ] <<<<< .. .. >>>>> [ RES MEM : 13.418240 GB ] [ VIRT MEM : 16.963371 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18025.647867 s ] [ CPU TIME: 1280523.263512 s ] <<<<< .. * Energy of state 1 -229.4439600281549 * S^2 of state 1 0.1242414480106747E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.187160 GB ] [ VIRT MEM : 16.726044 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18047.580409 s ] [ CPU TIME: 1280854.443336 s ] <<<<< .. * Number of generators 1310715 .. >>>>> [ RES MEM : 13.187160 GB ] [ VIRT MEM : 16.726044 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18047.583823 s ] [ CPU TIME: 1280854.688860 s ] <<<<< .. * Number of selectors 1310715 * Number of comb teeth 100 * pt2_n_tasks_max 132 * PT2 Energy denominator -229.4439600281549 .. >>>>> [ RES MEM : 13.537910 GB ] [ VIRT MEM : 17.078594 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18048.396658 s ] [ CPU TIME: 1280903.960332 s ] <<<<< .. * Number of generators 1310715 .. >>>>> [ RES MEM : 13.537910 GB ] [ VIRT MEM : 17.078594 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18048.400032 s ] [ CPU TIME: 1280904.202976 s ] <<<<< .. * Number of selectors 1310715 * Number of comb teeth 100 * pt2_n_tasks_max 132 * Number of tasks 2526861 * Number of fragmented tasks 84516 * Number of threads for PT2 72 * Memory (Gb) 25.55140105653554 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5867013869 0.795E-03 1.1008012794 0.0219868511 1437.7045 4 -229.5880325111 0.155E-02 1.1235810592 0.0220367281 1714.5073 5 -229.5893033515 0.175E-02 1.1453683809 0.0221718461 1934.8843 6 -229.5896308705 0.145E-02 1.1443828168 0.0222798653 2034.9634 7 -229.5901959868 0.135E-02 1.1499029397 0.0222924558 3233.2043 15 -229.5897866518 0.140E-02 1.1340874461 0.0223290387 3444.4823 17 -229.5898663764 0.155E-02 1.1311232368 0.0223938770 3680.6174 18 -229.5897971900 0.152E-02 1.1292628568 0.0223958359 3747.7173 19 -229.5893974562 0.150E-02 1.1260256635 0.0223286534 3799.5033 20 -229.5888518203 0.152E-02 1.1204704354 0.0222616421 4042.5634 21 -229.5887440625 0.145E-02 1.1201236947 0.0222358385 4594.2996 23 -229.5886548003 0.134E-02 1.1221295331 0.0221994316 5116.4924 26 -229.5887601755 0.122E-02 1.1226286894 0.0222003813 5170.9944 27 -229.5888788574 0.118E-02 1.1240202503 0.0222245104 5626.0395 32 -229.5898325282 0.110E-02 1.1375423303 0.0223058695 5897.9843 33 -229.5897705696 0.107E-02 1.1361386508 0.0223112579 6139.1958 37 -229.5894435292 0.973E-03 1.1313021178 0.0222947469 6693.1683 42 -229.5893448580 0.865E-03 1.1284955742 0.0222963659 6974.0009 45 -229.5892326847 0.745E-03 1.1277622561 0.0222801707 8650.7342 53 -229.5896698559 0.691E-03 1.1329191672 0.0223201051 8808.4514 58 -229.5899261815 0.633E-03 1.1346277664 0.0223573995 9406.3974 71 -229.5902230920 0.544E-03 1.1379772299 0.0223931243 9690.7822 74 -229.5902089128 0.525E-03 1.1375736565 0.0223931542 10213.0546 78 -229.5902723085 0.511E-03 1.1385115683 0.0223910065 10445.0823 80 -229.5902328116 0.499E-03 1.1375392462 0.0223952940 11131.9269 84 -229.5901845287 0.484E-03 1.1376172003 0.0223806403 11695.9474 91 -229.5899083983 0.466E-03 1.1337209241 0.0223611645 12500.2213 100 -229.5897663132 0.442E-03 1.1323578746 0.0223380443 12629.5372 103 -229.5897284010 0.432E-03 1.1320131624 0.0223305675 12707.7126 105 -229.5897366643 0.427E-03 1.1314801550 0.0223403925 13205.6974 112 -229.5896976349 0.420E-03 1.1309113612 0.0223391177 13362.8453 113 -229.5897217961 0.417E-03 1.1313429525 0.0223389736 13656.5373 115 -229.5897471350 0.411E-03 1.1312499479 0.0223465070 13742.4235 120 -229.5898421424 0.406E-03 1.1331376118 0.0223507780 13837.9007 121 -229.5898371522 0.403E-03 1.1330891028 0.0223508379 14011.6823 123 -229.5898867297 0.399E-03 1.1332971516 0.0223601090 14119.6061 124 -229.5898574717 0.397E-03 1.1329314335 0.0223571141 14204.7143 125 -229.5898576666 0.394E-03 1.1330128930 0.0223556842 14641.6423 126 -229.5898109242 0.393E-03 1.1323554043 0.0223526154 14744.9264 128 -229.5898303541 0.388E-03 1.1325273204 0.0223532515 16035.7954 137 -229.5898474449 0.373E-03 1.1329222520 0.0223466439 16459.7463 138 -229.5898854210 0.372E-03 1.1332705981 0.0223524340 16809.3942 150 -229.5898977124 0.348E-03 1.1326329228 0.0223563149 17138.1665 153 -229.5899259343 0.342E-03 1.1325190336 0.0223660505 18362.0844 163 -229.5899324893 0.337E-03 1.1327144220 0.0223660675 19168.8634 178 -229.5899307600 0.294E-03 1.1326772072 0.0223590891 19535.9857 185 -229.5900119989 0.288E-03 1.1336610327 0.0223636725 19623.7704 186 -229.5900810267 0.295E-03 1.1345617975 0.0223698976 20468.5720 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 13.588093 GB ] [ VIRT MEM : 16.967022 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38524.423951 s ] [ CPU TIME: 2750234.622288 s ] <<<<< .. * Number of generators 1310715 .. >>>>> [ RES MEM : 13.588093 GB ] [ VIRT MEM : 16.967022 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38524.427222 s ] [ CPU TIME: 2750234.857249 s ] <<<<< .. * Number of selectors 1310715 * 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 0.8375125328432923 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.44396003 # PT2 -0.14617179 0.00028252 # rPT2 -0.14297200 0.00027634 # # E+PT2 -229.59013182 0.00028252 # E+rPT2 -229.58693203 0.00027634 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 1.242414480106747E-003 E = -229.443960028155 Variance = 1.13455512569754 PT norm = 0.149601342119067 PT2 = -0.146171791891652 rPT2 = -0.142971998282194 E+PT2 = -229.590131820047 +/- 2.825227441005506E-004 E+rPT2 = -229.586932026437 +/- 2.763381413163859E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.348098886874 Vee = 238.655853088764 Vecp = 0.000000000000000E+000 T = 229.140055991166 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1658 -229.60637921 -0.2102 -229.60909462 -0.2699 -229.61093881 -0.3355 -229.61388337 -0.4035 -229.61538919 -0.4659 -229.61712358 -0.5215 -229.61853377 =========== =================== * Number of unique beta determinants 381366 * Number of unique alpha determinants 376484 .. >>>>> [ RES MEM : 14.565212 GB ] [ VIRT MEM : 18.154228 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39361.952739 s ] [ CPU TIME: 2806219.168705 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) 5.012463834136724 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.4439600405 0.001242 0.995E-03 2 -229.4499137139 0.001439 0.764E-04 3 -229.4500078509 0.001465 0.869E-05 4 -229.4500275578 0.001524 0.264E-05 5 -229.4500315431 0.001539 0.992E-07 6 -229.4500317424 0.001538 0.607E-08 7 -229.4500317579 0.001537 0.300E-09 8 -229.4500317586 0.001537 0.178E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 17.461987 GB ] [ VIRT MEM : 21.757820 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45995.745079 s ] [ CPU TIME: 3249036.679022 s ] <<<<< .. .. >>>>> [ RES MEM : 15.235622 GB ] [ VIRT MEM : 18.826656 GB ] <<<<< .. .. >>>>> [ WALL TIME: 45996.018966 s ] [ CPU TIME: 3249043.514427 s ] <<<<< .. * Energy of state 1 -229.4500317585680 * S^2 of state 1 0.1536576539270224E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.122330 GB ] [ VIRT MEM : 17.521187 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46040.754143 s ] [ CPU TIME: 3249662.651106 s ] <<<<< .. * Number of generators 2621424 .. >>>>> [ RES MEM : 14.122330 GB ] [ VIRT MEM : 17.521187 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46040.760492 s ] [ CPU TIME: 3249663.107143 s ] <<<<< .. * Number of selectors 2621424 * Number of comb teeth 100 * pt2_n_tasks_max 263 * PT2 Energy denominator -229.4500317585680 .. >>>>> [ RES MEM : 14.795208 GB ] [ VIRT MEM : 18.194527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46042.800973 s ] [ CPU TIME: 3249763.634507 s ] <<<<< .. * Number of generators 2621424 .. >>>>> [ RES MEM : 14.795208 GB ] [ VIRT MEM : 18.194527 GB ] <<<<< .. .. >>>>> [ WALL TIME: 46042.807251 s ] [ CPU TIME: 3249764.085576 s ] <<<<< .. * Number of selectors 2621424 * Number of comb teeth 100 * pt2_n_tasks_max 263 * Number of tasks 4689385 * Number of fragmented tasks 87015 * Number of threads for PT2 72 * Memory (Gb) 51.07999772012234 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5927356390 0.310E-02 1.1434105880 0.0211588436 4318.0719 10 -229.5915704069 0.156E-02 1.1125734531 0.0213766276 5733.6177 15 -229.5920276366 0.108E-02 1.1101657097 0.0215272111 6020.9563 17 -229.5924031176 0.108E-02 1.1148906689 0.0215758759 6407.9339 18 -229.5923147548 0.102E-02 1.1131325423 0.0215767129 6969.5518 19 -229.5918575369 0.107E-02 1.1116015562 0.0214756578 7204.0161 20 -229.5921261064 0.104E-02 1.1150029016 0.0214990285 7347.7858 22 -229.5919922347 0.964E-03 1.1134591329 0.0214759461 7557.3158 23 -229.5919550180 0.921E-03 1.1139078827 0.0214530035 7894.6007 24 -229.5918563868 0.887E-03 1.1132000848 0.0214349985 8237.6027 25 -229.5916894130 0.867E-03 1.1118159948 0.0214127131 8638.7457 26 -229.5914740994 0.861E-03 1.1100478524 0.0213793941 9962.7536 27 -229.5914099513 0.831E-03 1.1097056336 0.0213802770 10407.5197 32 -229.5911323938 0.804E-03 1.1049844801 0.0213757029 10603.7220 34 -229.5909267512 0.733E-03 1.1023969984 0.0213561559 11114.2649 36 -229.5911829788 0.715E-03 1.1031190385 0.0214199568 12508.0387 38 -229.5911665324 0.680E-03 1.1022947281 0.0214396953 12766.5998 43 -229.5913306204 0.659E-03 1.1020330875 0.0214805673 13428.7043 45 -229.5912141311 0.574E-03 1.0995843756 0.0214890983 13835.6561 47 -229.5910179534 0.574E-03 1.0983347321 0.0214533929 14734.3249 54 -229.5908660573 0.549E-03 1.0957627117 0.0214392971 14898.9657 55 -229.5908928596 0.539E-03 1.0959546189 0.0214448468 15952.7764 57 -229.5908168063 0.519E-03 1.0960560432 0.0214209542 16096.9207 60 -229.5908640528 0.509E-03 1.0964036460 0.0214378025 16374.8458 63 -229.5909352076 0.502E-03 1.0976689709 0.0214412809 17011.9466 69 -229.5911669738 0.478E-03 1.1011839979 0.0214558606 18215.4767 73 -229.5912682414 0.461E-03 1.1013339787 0.0214734282 20137.4348 77 -229.5911959849 0.451E-03 1.0999697123 0.0214733343 20179.6913 78 -229.5912138546 0.446E-03 1.1006330957 0.0214711668 21426.0816 91 -229.5912513784 0.400E-03 1.1004439420 0.0214823188 21498.3787 92 -229.5912841937 0.397E-03 1.1006495617 0.0214879061 22344.9891 93 -229.5913529616 0.399E-03 1.1012032347 0.0214980692 22973.2347 97 -229.5915255945 0.393E-03 1.1034545744 0.0215130397 23718.2857 103 -229.5915103948 0.377E-03 1.1035722144 0.0215100231 24989.2056 112 -229.5915234037 0.347E-03 1.1038114685 0.0215059714 25082.9698 113 -229.5915413527 0.345E-03 1.1040292783 0.0215069750 26731.6993 115 -229.5915142548 0.343E-03 1.1038815995 0.0215022495 27640.8177 120 -229.5914548396 0.333E-03 1.1031396703 0.0214964443 27729.6358 128 -229.5914734474 0.320E-03 1.1034440443 0.0214949594 29141.2248 129 -229.5914733296 0.317E-03 1.1033983784 0.0214960716 29374.5528 131 -229.5914503663 0.313E-03 1.1029825253 0.0214954373 30371.2967 138 -229.5913252417 0.306E-03 1.1010674555 0.0214879252 31113.9156 151 -229.5914126777 0.294E-03 1.1013923547 0.0215086339 31136.0957 152 -229.5914512972 0.295E-03 1.1019295234 0.0215096896 33539.8286 159 -229.5913846699 0.286E-03 1.1013831889 0.0215015074 33750.3547 164 -229.5914727640 0.281E-03 1.1023482799 0.0215128900 35163.5326 165 -229.5914705375 0.280E-03 1.1023414735 0.0215127205 35180.3825 171 -229.5914140765 0.270E-03 1.1013134239 0.0215154278 35191.9277 175 -229.5914079927 0.265E-03 1.1012426848 0.0215157344 35422.8046 176 -229.5914068771 0.264E-03 1.1011688088 0.0215161126 35438.0261 177 -229.5914232802 0.263E-03 1.1013432162 0.0215174045 36005.4392 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 22.514389 GB ] [ VIRT MEM : 25.945427 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82063.200221 s ] [ CPU TIME: 5833584.857233 s ] <<<<< .. * Number of generators 2621424 .. >>>>> [ RES MEM : 22.514389 GB ] [ VIRT MEM : 25.945427 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82063.206291 s ] [ CPU TIME: 5833585.294687 s ] <<<<< .. * Number of selectors 2621424 * 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 0.8429676247736091 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.45003176 # PT2 -0.14138704 0.00026142 # rPT2 -0.13840901 0.00025592 # # E+PT2 -229.59141880 0.00026142 # E+rPT2 -229.58844077 0.00025592 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 1.536576539270224E-003 E = -229.450031758568 Variance = 1.10130758873967 PT norm = 0.146684023857938 PT2 = -0.141387044593371 rPT2 = -0.138409008293938 E+PT2 = -229.591418803161 +/- 2.614221891195092E-004 E+rPT2 = -229.588440766862 +/- 2.559158517396293E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.363465168920 Vee = 238.653803680288 Vecp = 0.000000000000000E+000 T = 229.151399951276 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1430 -229.63420533 -0.1658 -229.60995065 -0.2102 -229.61010511 -0.2699 -229.61125817 -0.3355 -229.61366271 -0.4035 -229.61498090 -0.4659 -229.61650776 =========== =================== * Number of unique beta determinants 648784 * Number of unique alpha determinants 633015 .. >>>>> [ RES MEM : 16.291443 GB ] [ VIRT MEM : 20.620510 GB ] <<<<< .. .. >>>>> [ WALL TIME: 83717.368185 s ] [ CPU TIME: 5943895.487114 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) 9.565928999334574 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.4500317601 0.001537 0.863E-03 2 -229.4539933925 0.002511 0.227E-03 3 -229.4542473955 0.002710 0.355E-04 4 -229.4543513349 0.002807 0.125E-04 5 -229.4543767250 0.002792 0.724E-06 6 -229.4543792623 0.002781 0.116E-06 7 -229.4543795270 0.002778 0.920E-08 8 -229.4543795488 0.002777 0.759E-09 9 -229.4543795507 0.002777 0.528E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 20.524418 GB ] [ VIRT MEM : 26.026840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98321.883496 s ] [ CPU TIME: 6915571.866201 s ] <<<<< .. .. >>>>> [ RES MEM : 15.680767 GB ] [ VIRT MEM : 20.009247 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98322.671926 s ] [ CPU TIME: 6915578.735373 s ] <<<<< .. * Energy of state 1 -229.4543795506800 * S^2 of state 1 0.2777010827404954E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 14.530102 GB ] [ VIRT MEM : 18.227200 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98411.317548 s ] [ CPU TIME: 6916729.041687 s ] <<<<< .. * Number of generators 5242798 .. >>>>> [ RES MEM : 14.530102 GB ] [ VIRT MEM : 18.227200 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98411.329334 s ] [ CPU TIME: 6916729.888653 s ] <<<<< .. * Number of selectors 5242798 * Number of comb teeth 100 * pt2_n_tasks_max 525 * PT2 Energy denominator -229.4543795506800 .. >>>>> [ RES MEM : 16.011101 GB ] [ VIRT MEM : 19.708157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98415.794451 s ] [ CPU TIME: 6916914.536248 s ] <<<<< .. * Number of generators 5242798 .. >>>>> [ RES MEM : 16.011101 GB ] [ VIRT MEM : 19.708157 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98415.805613 s ] [ CPU TIME: 6916914.547326 s ] <<<<< .. * Number of selectors 5242798 * Number of comb teeth 100 * pt2_n_tasks_max 525 * Number of tasks 8629456 * Number of fragmented tasks 89053 * Number of threads for PT2 72 * Memory (Gb) 102.1371898556501 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5938130407 0.264E-02 1.1326376633 0.0205630994 5604.2165 6 -229.5941162117 0.126E-02 1.1218278657 0.0208091525 5939.4168 7 -229.5944408234 0.111E-02 1.1245013265 0.0208577215 6597.1075 9 -229.5939999625 0.922E-03 1.1229736847 0.0208055951 6760.0874 10 -229.5941596467 0.838E-03 1.1185447096 0.0208938864 7664.6791 12 -229.5936018545 0.792E-03 1.1081032712 0.0208831455 8814.5085 14 -229.5930618861 0.873E-03 1.1036901173 0.0207849327 9263.6815 15 -229.5933565222 0.865E-03 1.1047919086 0.0208320102 9500.9965 16 -229.5933074501 0.810E-03 1.1028741761 0.0208512815 9804.4685 17 -229.5931707314 0.773E-03 1.1005496075 0.0208331233 10710.0881 18 -229.5929578574 0.704E-03 1.0966891828 0.0208344251 11849.7445 20 -229.5927420942 0.760E-03 1.0963883428 0.0207915101 13403.1166 24 -229.5920043537 0.762E-03 1.0869984889 0.0207281259 13788.8555 25 -229.5921403174 0.744E-03 1.0878457747 0.0207392060 13845.1948 27 -229.5921669103 0.697E-03 1.0860759718 0.0207661956 14407.2702 28 -229.5926138825 0.793E-03 1.0927610801 0.0207889259 14992.1794 29 -229.5928091546 0.790E-03 1.0949758325 0.0208041609 15303.3877 30 -229.5928768551 0.766E-03 1.0967498187 0.0207905400 16368.7925 31 -229.5927454176 0.752E-03 1.0950147779 0.0207757494 16862.1086 32 -229.5929008371 0.745E-03 1.0968192710 0.0207900907 18496.4429 37 -229.5930048814 0.657E-03 1.0990073917 0.0207838355 18910.3074 38 -229.5930704163 0.643E-03 1.0990099580 0.0207923785 19594.7504 39 -229.5934285029 0.722E-03 1.1020716401 0.0208406647 21446.0396 45 -229.5935399950 0.663E-03 1.0997090354 0.0208953597 21744.9700 46 -229.5934825136 0.651E-03 1.0993035807 0.0208837143 22865.9824 48 -229.5932864943 0.639E-03 1.0967305485 0.0208646437 22888.1887 49 -229.5933449748 0.606E-03 1.0971722518 0.0208697363 23168.6795 50 -229.5933183286 0.594E-03 1.0971591893 0.0208613160 23672.0766 51 -229.5933582781 0.584E-03 1.0974729845 0.0208647172 23859.4807 52 -229.5933543989 0.573E-03 1.0982503818 0.0208552297 24340.1885 53 -229.5933838845 0.562E-03 1.0981029205 0.0208646093 24546.9245 54 -229.5934351178 0.554E-03 1.0978329688 0.0208810080 25206.0755 55 -229.5933705539 0.548E-03 1.0974763819 0.0208680728 25368.2976 57 -229.5932217946 0.540E-03 1.0959874312 0.0208538110 25771.1435 58 -229.5932706969 0.533E-03 1.0958439574 0.0208687105 26107.6755 61 -229.5933932677 0.497E-03 1.0973514704 0.0208752055 28664.8004 68 -229.5930774341 0.483E-03 1.0939698913 0.0208408222 29138.0836 70 -229.5930833065 0.482E-03 1.0937595365 0.0208394106 30924.3992 74 -229.5930933929 0.477E-03 1.0929620433 0.0208494830 32251.6266 80 -229.5931055587 0.450E-03 1.0925913182 0.0208485676 32310.8035 82 -229.5930414264 0.441E-03 1.0922613181 0.0208418218 32379.0955 84 -229.5930590259 0.431E-03 1.0918363771 0.0208493637 33042.8064 85 -229.5930986111 0.428E-03 1.0920572608 0.0208563067 33381.1187 86 -229.5931156952 0.423E-03 1.0921389937 0.0208600713 33479.1006 87 -229.5931334326 0.419E-03 1.0920889757 0.0208671827 33678.7137 89 -229.5930928060 0.413E-03 1.0913667699 0.0208645488 34237.6985 91 -229.5931346442 0.406E-03 1.0917740963 0.0208676940 34718.4666 92 -229.5931449213 0.402E-03 1.0914642028 0.0208740685 35083.1217 93 -229.5931696517 0.394E-03 1.0913545188 0.0208844523 35580.7984 95 -229.5931076790 0.389E-03 1.0908782486 0.0208714839 36382.0155 100 -229.5930758134 0.370E-03 1.0912517994 0.0208598381 36794.7605 101 -229.5930695776 0.367E-03 1.0912349782 0.0208560343 37247.9548 103 -229.5931747565 0.368E-03 1.0921681281 0.0208714092 37813.3055 104 -229.5931426321 0.365E-03 1.0918578512 0.0208676018 37891.9645 105 -229.5932075493 0.368E-03 1.0923644558 0.0208757126 39551.9480 109 -229.5932290497 0.369E-03 1.0925460986 0.0208789630 40731.4476 118 -229.5930839576 0.379E-03 1.0920463418 0.0208557821 41268.8975 120 -229.5930229403 0.376E-03 1.0917291636 0.0208489917 41415.8215 122 -229.5930619879 0.371E-03 1.0922425239 0.0208523490 41989.9395 123 -229.5930368574 0.369E-03 1.0918419174 0.0208516315 42201.6615 124 -229.5930275170 0.366E-03 1.0915009990 0.0208536350 42693.5316 125 -229.5930153103 0.363E-03 1.0912627791 0.0208515375 44946.2654 131 -229.5930039862 0.353E-03 1.0907269602 0.0208538414 44969.7135 134 -229.5929453803 0.349E-03 1.0904772709 0.0208452897 45052.8746 135 -229.5929743138 0.348E-03 1.0908930076 0.0208479690 45160.9877 136 -229.5930040921 0.334E-03 1.0909037740 0.0208551740 45350.0761 137 -229.5930154160 0.332E-03 1.0909729302 0.0208565556 48136.2676 142 -229.5930538669 0.324E-03 1.0911958454 0.0208596250 48303.6726 143 -229.5930405494 0.322E-03 1.0911712002 0.0208567971 49344.1544 144 -229.5930415172 0.320E-03 1.0910250556 0.0208589677 49450.0275 150 -229.5930846462 0.313E-03 1.0913365879 0.0208662031 51401.4484 157 -229.5930312761 0.297E-03 1.0906760152 0.0208617931 51874.3755 161 -229.5930743912 0.292E-03 1.0909922004 0.0208691553 52463.3115 163 -229.5930835295 0.288E-03 1.0908870067 0.0208720228 52832.5709 164 -229.5930867120 0.287E-03 1.0908557161 0.0208730356 52850.7815 165 -229.5930603300 0.286E-03 1.0907617435 0.0208675882 53093.6415 168 -229.5930339081 0.283E-03 1.0904208803 0.0208657117 53188.9969 169 -229.5930292077 0.281E-03 1.0903975998 0.0208645282 56225.8094 176 -229.5929699806 0.270E-03 1.0901954465 0.0208496311 57150.2676 177 -229.5929578441 0.269E-03 1.0899938743 0.0208484586 57179.4108 182 -229.5929605813 0.266E-03 1.0902826587 0.0208482487 58515.1525 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.397839 GB ] [ VIRT MEM : 20.861507 GB ] <<<<< .. .. >>>>> [ WALL TIME: 156959.871235 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 5242798 .. >>>>> [ RES MEM : 17.397839 GB ] [ VIRT MEM : 20.861507 GB ] <<<<< .. .. >>>>> [ WALL TIME: 156959.882978 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 5242798 * 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 0.8462221412533736 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.45437955 # PT2 -0.13864141 0.00026354 # rPT2 -0.13580928 0.00025816 # # E+PT2 -229.59302096 0.00026354 # E+rPT2 -229.59018883 0.00025816 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 2.777010827404954E-003 E = -229.454379550680 Variance = 1.09137070405874 PT norm = 0.144408346262114 PT2 = -0.138641411977563 rPT2 = -0.135809276497760 E+PT2 = -229.593020962658 +/- 2.635438785136226E-004 E+rPT2 = -229.590188827178 +/- 2.581602636313390E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.365451121083 Vee = 238.645081977468 Vecp = 0.000000000000000E+000 T = 229.157759814146 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1384 -229.68150702 -0.1430 -229.64979205 -0.1658 -229.61474350 -0.2102 -229.61201135 -0.2699 -229.61230310 -0.3355 -229.61419149 -0.4035 -229.61526884 =========== =================== * Number of unique beta determinants 1152932 * Number of unique alpha determinants 1052165 .. >>>>> [ RES MEM : 20.421135 GB ] [ VIRT MEM : 26.143444 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160963.089105 s ] [ CPU TIME: ************** 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) 18.54927756264806 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.4543795507 0.002777 0.658E-03 2 -229.4576036125 0.003715 0.589E-04 3 -229.4576693625 0.003772 0.785E-05 4 -229.4576853437 0.003847 0.146E-05 5 -229.4576891519 0.003893 0.251E-06 6 -229.4576898201 0.003891 0.292E-07 7 -229.4576899033 0.003885 0.234E-08 8 -229.4576899099 0.003885 0.208E-09 9 -229.4576899104 0.003886 0.141E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 30.972015 GB ] [ VIRT MEM : 39.041451 GB ] <<<<< .. .. >>>>> [ WALL TIME: 196442.167732 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 21.284607 GB ] [ VIRT MEM : 27.008232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 196443.267414 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -229.4576899103762 * S^2 of state 1 0.3885695262140281E-02 * Saved determinants 10485760 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 19.551785 GB ] [ VIRT MEM : 23.765247 GB ] <<<<< .. .. >>>>> [ WALL TIME: 196624.464475 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10485644 .. >>>>> [ RES MEM : 19.551785 GB ] [ VIRT MEM : 23.765247 GB ] <<<<< .. .. >>>>> [ WALL TIME: 196624.488181 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10485644 * Number of comb teeth 100 * pt2_n_tasks_max 638 * PT2 Energy denominator -229.4576899103762 .. >>>>> [ RES MEM : 21.349258 GB ] [ VIRT MEM : 25.563122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 196633.422716 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10485644 .. >>>>> [ RES MEM : 21.349258 GB ] [ VIRT MEM : 25.563122 GB ] <<<<< .. .. >>>>> [ WALL TIME: 196633.445324 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10485644 * Number of comb teeth 100 * pt2_n_tasks_max 638 * Number of tasks 14474658 * Number of fragmented tasks 90248 * Number of threads for PT2 52 * Memory (Gb) 146.5673762406409 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5918090765 0.467E-03 1.0499443062 0.0201694544 5638.8050 4 -229.5930375905 0.138E-02 1.0632184319 0.0202639468 7301.7130 5 -229.5926235009 0.120E-02 1.0604098745 0.0202592444 7592.6346 6 -229.5922461531 0.104E-02 1.0554535163 0.0202403111 8566.6291 7 -229.5927043994 0.996E-03 1.0559746857 0.0203590202 10151.3378 8 -229.5922717932 0.967E-03 1.0579831819 0.0202189588 10596.6923 9 -229.5929631181 0.113E-02 1.0652064510 0.0202696691 11388.2998 10 -229.5927397837 0.103E-02 1.0596515374 0.0202848106 12015.5137 11 -229.5924809460 0.966E-03 1.0610989494 0.0202086200 12752.4393 12 -229.5928053412 0.940E-03 1.0634541690 0.0202581560 13604.8132 13 -229.5924490140 0.937E-03 1.0623793999 0.0201831758 15693.6886 15 -229.5928506438 0.865E-03 1.0647593778 0.0202364560 16216.5482 16 -229.5932552748 0.907E-03 1.0681087538 0.0202825674 16398.0504 17 -229.5933701218 0.859E-03 1.0685464998 0.0203076626 17074.8122 18 -229.5934507303 0.815E-03 1.0705627465 0.0202892486 17746.4396 19 -229.5932840914 0.788E-03 1.0695374897 0.0202640200 18712.6468 20 -229.5932906466 0.747E-03 1.0686104196 0.0202780337 19590.7220 21 -229.5933313473 0.711E-03 1.0692448121 0.0202704832 20095.0514 22 -229.5933001372 0.679E-03 1.0689311831 0.0202749835 20619.6167 23 -229.5931242416 0.672E-03 1.0665289578 0.0202600668 21528.9655 24 -229.5932088018 0.649E-03 1.0668713578 0.0202849092 22044.8184 25 -229.5931586606 0.624E-03 1.0665322067 0.0202740697 22990.1332 26 -229.5931175934 0.601E-03 1.0671155763 0.0202525857 23115.6751 27 -229.5932394454 0.634E-03 1.0689023848 0.0202624028 24775.7232 29 -229.5933086500 0.596E-03 1.0696415507 0.0202621848 25530.6900 30 -229.5932509665 0.578E-03 1.0692126787 0.0202529518 26396.7639 31 -229.5931525417 0.568E-03 1.0694655769 0.0202356650 28065.8248 33 -229.5932348753 0.545E-03 1.0710875884 0.0202341503 28338.5474 34 -229.5933015351 0.533E-03 1.0721669289 0.0202377150 29220.4141 35 -229.5932396046 0.521E-03 1.0715757859 0.0202302702 29874.0455 36 -229.5933458582 0.517E-03 1.0718688733 0.0202565256 30526.5732 37 -229.5932715195 0.509E-03 1.0705346768 0.0202537311 31165.1311 38 -229.5932591530 0.495E-03 1.0697965403 0.0202588854 31469.2317 39 -229.5932735079 0.482E-03 1.0708612282 0.0202466888 31992.7927 40 -229.5932741996 0.470E-03 1.0718504739 0.0202368027 32700.3976 41 -229.5932384940 0.477E-03 1.0712892119 0.0202379872 34407.6489 42 -229.5932521431 0.465E-03 1.0707471503 0.0202493857 35221.9961 44 -229.5934238299 0.461E-03 1.0737887140 0.0202498616 35395.4873 45 -229.5935061134 0.458E-03 1.0742087530 0.0202677591 36204.4651 46 -229.5934754588 0.449E-03 1.0738822938 0.0202642360 36348.1552 47 -229.5935689891 0.449E-03 1.0751363843 0.0202763419 37268.2785 48 -229.5934967657 0.446E-03 1.0741682245 0.0202693450 37689.3803 49 -229.5934494894 0.439E-03 1.0740566877 0.0202620957 38247.6826 50 -229.5935383685 0.439E-03 1.0743541491 0.0202809876 38962.6514 51 -229.5936689181 0.430E-03 1.0758683302 0.0202912408 39637.1277 52 -229.5936651619 0.422E-03 1.0762555273 0.0202806287 40453.5838 53 -229.5937823367 0.430E-03 1.0771393575 0.0202977131 42533.1645 56 -229.5938375595 0.419E-03 1.0781148840 0.0203011366 42899.3259 58 -229.5938458357 0.405E-03 1.0776644812 0.0203125614 43115.3431 59 -229.5937628265 0.406E-03 1.0766209167 0.0203073685 43603.1899 60 -229.5937338290 0.401E-03 1.0763526300 0.0203018779 43612.1193 61 -229.5937425884 0.394E-03 1.0765134908 0.0203049493 44187.3798 62 -229.5936827116 0.392E-03 1.0756897108 0.0203008326 45523.6400 64 -229.5936774094 0.380E-03 1.0757839487 0.0202936744 46135.9852 67 -229.5937952411 0.371E-03 1.0782694818 0.0202923302 46419.3838 68 -229.5937298345 0.371E-03 1.0773345047 0.0202879003 47647.0095 70 -229.5936526125 0.384E-03 1.0761619824 0.0202836359 48038.1355 71 -229.5936524857 0.379E-03 1.0760283674 0.0202850315 48581.8775 73 -229.5936672573 0.369E-03 1.0764009058 0.0202839670 49104.3566 74 -229.5936768004 0.364E-03 1.0765657483 0.0202835235 49742.1943 75 -229.5936592364 0.359E-03 1.0760868706 0.0202868173 50344.7923 76 -229.5936784753 0.355E-03 1.0767133529 0.0202861732 50526.7034 77 -229.5936484825 0.352E-03 1.0764606455 0.0202829153 52507.6928 80 -229.5935097029 0.343E-03 1.0746040233 0.0202750371 52866.0719 81 -229.5935229558 0.339E-03 1.0747146999 0.0202757986 53694.7018 82 -229.5934876846 0.337E-03 1.0743928061 0.0202712457 53878.5962 83 -229.5934701273 0.333E-03 1.0744445776 0.0202693815 54071.4966 84 -229.5934679253 0.329E-03 1.0744696850 0.0202689577 54762.6103 85 -229.5933997184 0.332E-03 1.0735472431 0.0202644022 55135.9180 86 -229.5933056777 0.342E-03 1.0727309462 0.0202531494 55866.9198 87 -229.5933552926 0.341E-03 1.0731776168 0.0202617425 56484.9419 88 -229.5933551584 0.337E-03 1.0731534515 0.0202619337 56533.7597 89 -229.5932737492 0.344E-03 1.0723408636 0.0202533844 57863.6245 91 -229.5932937164 0.337E-03 1.0723997899 0.0202572053 58401.4889 92 -229.5933275137 0.335E-03 1.0725988471 0.0202622625 59550.8759