Date: 05/03/2021 10:32:04 =============== Quantum Package =============== Git Commit: Fix space in size for EZFIO.cfg Git Date : Fri Oct 16 14:24:01 2020 +0200 Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b EZFIO Dir : CBD_D2h_CASPT2 Task server running : tcp://172.28.0.48:41279 * mo_num 276 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.001947 s ] [ CPU TIME: 0.214539 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.013038 s ] [ CPU TIME: 0.878282 s ] <<<<< .. * N_int 5 MO map initialized: 730632651 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.024757 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.024764 s ] [ CPU TIME: 1.589629 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024757 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.026133 s ] [ CPU TIME: 1.672116 s ] <<<<< .. AO map initialized : 1318950480 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.034481 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.047733 s ] [ CPU TIME: 2.968048 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.034542 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.050851 s ] [ CPU TIME: 3.166297 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.070061 s ] [ CPU TIME: 4.312341 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.034695 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.087231 s ] [ CPU TIME: 5.346150 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.091224 s ] [ CPU TIME: 5.608365 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.092050 s ] [ CPU TIME: 5.665782 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.036438 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.246875 s ] [ CPU TIME: 15.100469 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.036598 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.249546 s ] [ CPU TIME: 15.272783 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.036621 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.252445 s ] [ CPU TIME: 15.460800 s ] <<<<< .. .. >>>>> [ RES MEM : 0.036625 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.254753 s ] [ CPU TIME: 15.609850 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 -0.676938 -0.782757 C 6.000000 0.000000 -0.676938 0.782757 C 6.000000 0.000000 0.676938 0.782757 C 6.000000 0.000000 0.676938 -0.782757 H 1.000000 0.000000 -1.437981 -1.544163 H 1.000000 0.000000 -1.437981 1.544163 H 1.000000 0.000000 1.437981 1.544163 H 1.000000 0.000000 1.437981 -1.544163 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 8071.41983795166 MB Number of AO integrals : 649613741 cpu time : 5344.35669100000 s wall time : 97.8989329338074 s ( x 54.5905509982779 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 6.649296 GB ] [ VIRT MEM : 13.492695 GB ] <<<<< .. .. >>>>> [ WALL TIME: 98.176139 s ] [ CPU TIME: 5353.237952 s ] <<<<< .. Buffers : 527.9827 MB / core 4.687500 % in 50.4751808643341 s 4833.80018615723 MB 5.000000 % in 116.447772979736 s 7776.29520797729 MB 50.31250 % in 156.118108987808 s 7815.14803314209 MB 64.06250 % in 196.492562770844 s 7755.00738525391 MB 79.37500 % in 270.332263946533 s 7738.19353485107 MB Molecular integrals provided: Size of MO map 7688.04491424561 MB Number of MO integrals: 397526595 cpu time : 19799.4009720000 s wall time : 299.174896955490 s ( x 66.1800210294571 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 15.843098 GB ] [ VIRT MEM : 22.701714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 397.169220 s ] [ CPU TIME: 25149.610944 s ] <<<<< .. * mo_label Canonical .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 15.843098 GB ] [ VIRT MEM : 22.701714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 397.171057 s ] [ CPU TIME: 25149.729722 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 15.843098 GB ] [ VIRT MEM : 22.701714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 397.201962 s ] [ CPU TIME: 25151.732961 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 15.843098 GB ] [ VIRT MEM : 22.701714 GB ] <<<<< .. .. >>>>> [ WALL TIME: 397.202583 s ] [ CPU TIME: 25151.772826 s ] <<<<< .. .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 15.850628 GB ] [ VIRT MEM : 22.709171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 397.251450 s ] [ CPU TIME: 25154.941460 s ] <<<<< .. .. >>>>> [ RES MEM : 15.850765 GB ] [ VIRT MEM : 22.709354 GB ] <<<<< .. .. >>>>> [ WALL TIME: 397.304952 s ] [ CPU TIME: 25158.391801 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 15.850765 GB ] [ VIRT MEM : 22.709354 GB ] <<<<< .. .. >>>>> [ WALL TIME: 397.305596 s ] [ CPU TIME: 25158.433720 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 15.850765 GB ] [ VIRT MEM : 22.716812 GB ] <<<<< .. .. >>>>> [ WALL TIME: 397.307215 s ] [ CPU TIME: 25158.538586 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 15.870129 GB ] [ VIRT MEM : 22.740273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 397.311572 s ] [ CPU TIME: 25158.810699 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 15.870129 GB ] [ VIRT MEM : 22.740273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 397.312181 s ] [ CPU TIME: 25158.851524 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 15.870129 GB ] [ VIRT MEM : 22.740273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 397.313852 s ] [ CPU TIME: 25158.960212 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 15.870129 GB ] [ VIRT MEM : 22.740273 GB ] <<<<< .. .. >>>>> [ WALL TIME: 397.314465 s ] [ CPU TIME: 25159.000681 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 18.058334 GB ] [ VIRT MEM : 24.928757 GB ] <<<<< .. .. >>>>> [ WALL TIME: 412.953542 s ] [ CPU TIME: 25242.240897 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 18.058334 GB ] [ VIRT MEM : 24.928757 GB ] <<<<< .. .. >>>>> [ WALL TIME: 412.981437 s ] [ CPU TIME: 25242.241928 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 18.060295 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.030251 s ] [ CPU TIME: 25244.418793 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 18.060295 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.031605 s ] [ CPU TIME: 25244.511227 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.057485 s ] [ CPU TIME: 25246.251064 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.070721 s ] [ CPU TIME: 25247.162689 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.157898 s ] [ CPU TIME: 25253.238142 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.158470 s ] [ CPU TIME: 25253.278885 s ] <<<<< .. .. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.176842 s ] [ CPU TIME: 25254.543295 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.178127 s ] [ CPU TIME: 25254.632196 s ] <<<<< .. .. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.178371 s ] [ CPU TIME: 25254.649629 s ] <<<<< .. * Nuclear repulsion energy 98.52346980695194 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.179312 s ] [ CPU TIME: 25254.714167 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 18.070194 GB ] [ VIRT MEM : 25.006344 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.189587 s ] [ CPU TIME: 25255.428515 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 18.070194 GB ] [ VIRT MEM : 25.006344 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.190158 s ] [ CPU TIME: 25255.469245 s ] <<<<< .. * Target maximum memory (GB) 170 * Number of occupation patterns 1 .. >>>>> [ RES MEM : 18.070194 GB ] [ VIRT MEM : 25.013802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.191107 s ] [ CPU TIME: 25255.526029 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 18.070194 GB ] [ VIRT MEM : 25.013802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.192650 s ] [ CPU TIME: 25255.630984 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 18.070194 GB ] [ VIRT MEM : 25.013802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.208323 s ] [ CPU TIME: 25256.694731 s ] <<<<< .. .. >>>>> [ RES MEM : 18.070427 GB ] [ VIRT MEM : 25.013802 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.208938 s ] [ CPU TIME: 25256.737242 s ] <<<<< .. * Energy of state 1 -153.6954003681756 * 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 : 18.070568 GB ] [ VIRT MEM : 25.029053 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.263748 s ] [ CPU TIME: 25260.455180 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 18.070568 GB ] [ VIRT MEM : 25.029053 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.264353 s ] [ CPU TIME: 25260.497081 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 18.070568 GB ] [ VIRT MEM : 25.029053 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.266306 s ] [ CPU TIME: 25260.631044 s ] <<<<< .. .. >>>>> [ RES MEM : 18.070568 GB ] [ VIRT MEM : 25.029053 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.266674 s ] [ CPU TIME: 25260.656552 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 18.070568 GB ] [ VIRT MEM : 25.029053 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.266920 s ] [ CPU TIME: 25260.673659 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 4 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.6954003681756 * Estimated memory/thread (Gb) 0.2831220626831055E-06 * Number of virtual MOs 0 * Number of active MOs 272 Active MOs: 5 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 18.072163 GB ] [ VIRT MEM : 25.048473 GB ] <<<<< .. .. >>>>> [ WALL TIME: 413.324395 s ] [ CPU TIME: 25263.884042 s ] <<<<< .. n_d = 4 .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 18.072475 GB ] [ VIRT MEM : 25.048477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.733889 s ] [ CPU TIME: 25295.616110 s ] <<<<< .. .. >>>>> [ RES MEM : 18.072475 GB ] [ VIRT MEM : 25.048477 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.852489 s ] [ CPU TIME: 25303.854949 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 8 * Number of unique beta determinants 6 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.072575 GB ] [ VIRT MEM : 25.048481 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.937448 s ] [ CPU TIME: 25309.692862 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1190760399673092E-10 Summary at N_det = 8 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.69540037 # PT2 -0.74270369 0.00000000 # rPT2 -0.55613693 0.00000000 # # E+PT2 -154.43810406 0.00000000 # E+rPT2 -154.25153730 0.00000000 # ============ ============================= N_det = 8 N_states = 1 N_sop = 3 * State 1 < S^2 > = 0.000000000000000E+000 E = -153.695400368176 Variance = 2.44215180345016 PT norm = 0.579196962653086 PT2 = -0.742703693644087 rPT2 = -0.556136927212505 E+PT2 = -154.438104061820 +/- 0.000000000000000E+000 E+rPT2 = -154.251537295388 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 18.072575 GB ] [ VIRT MEM : 25.048481 GB ] <<<<< .. .. >>>>> [ WALL TIME: 429.938724 s ] [ CPU TIME: 25309.782040 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 = 98.5234698069519 Ven = -554.607666348949 Vee = 149.041438584227 Vecp = 0.000000000000000E+000 T = 153.347357589595 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 18.150982 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.008298 s ] [ CPU TIME: 25314.552390 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 18.150982 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.011242 s ] [ CPU TIME: 25314.747643 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 18.150982 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.033374 s ] [ CPU TIME: 25316.265643 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 18.151218 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.068909 s ] [ CPU TIME: 25318.701962 s ] <<<<< .. * Energy of state 1 -153.7061598164585 * S^2 of state 1 0.6803728092304927E-26 * Saved determinants 8 -------------------------------------------------------------------------------- * Number of unique beta determinants 6 * Number of unique alpha determinants 6 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.151394 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.125750 s ] [ CPU TIME: 25322.579321 s ] <<<<< .. * Number of generators 8 .. >>>>> [ RES MEM : 18.151394 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.126027 s ] [ CPU TIME: 25322.599506 s ] <<<<< .. * Number of selectors 8 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7061598164585 .. >>>>> [ RES MEM : 18.159447 GB ] [ VIRT MEM : 25.145870 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.136913 s ] [ CPU TIME: 25323.347714 s ] <<<<< .. * Number of generators 8 .. >>>>> [ RES MEM : 18.159447 GB ] [ VIRT MEM : 25.145870 GB ] <<<<< .. .. >>>>> [ WALL TIME: 430.137183 s ] [ CPU TIME: 25323.367092 s ] <<<<< .. * Number of selectors 8 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 8 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4109118193387985E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3566066315 0.866E-01 2.3417104677 0.2597974116 5.5228 7 -154.4295288154 0.00 2.4238228320 0.3154343826 5.5229 ========== ================= =========== =============== =============== ================= n_d = 8 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.168644 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.692471 s ] [ CPU TIME: 25381.716779 s ] <<<<< .. * Number of generators 8 .. >>>>> [ RES MEM : 18.168644 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.692732 s ] [ CPU TIME: 25381.735165 s ] <<<<< .. * Number of selectors 8 * 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 0.1919039914092590E-01 Summary at N_det = 8 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.70615982 # PT2 -0.72336900 0.00000000 # rPT2 -0.54990884 0.00000000 # # E+PT2 -154.42952882 0.00000000 # E+rPT2 -154.25606866 0.00000000 # ============ ============================= N_det = 8 N_states = 1 N_sop = 3 * State 1 < S^2 > = 6.803728092304927E-027 E = -153.706159816458 Variance = 2.42382283204914 PT norm = 0.561635453468449 PT2 = -0.723368998959745 rPT2 = -0.549908842685099 E+PT2 = -154.429528815418 +/- 0.000000000000000E+000 E+rPT2 = -154.256068659144 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -554.523001046826 Vee = 148.953263149376 Vecp = 0.000000000000000E+000 T = 153.340108274040 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5561 -154.65616551 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 18.168793 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.783418 s ] [ CPU TIME: 25387.852925 s ] <<<<< .. * Energy of state 1 -153.7189250899388 * S^2 of state 1 0.1082340902860756E-17 * Saved determinants 18 -------------------------------------------------------------------------------- * Number of unique beta determinants 9 * Number of unique alpha determinants 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.168976 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.878275 s ] [ CPU TIME: 25394.319953 s ] <<<<< .. * Number of generators 18 .. >>>>> [ RES MEM : 18.168976 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.878577 s ] [ CPU TIME: 25394.341043 s ] <<<<< .. * Number of selectors 18 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7189250899388 .. >>>>> [ RES MEM : 18.168976 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.883068 s ] [ CPU TIME: 25394.654852 s ] <<<<< .. * Number of generators 18 .. >>>>> [ RES MEM : 18.168976 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 435.883397 s ] [ CPU TIME: 25394.678602 s ] <<<<< .. * Number of selectors 18 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 18 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4132912628352642E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3254228236 0.113 2.2682031747 0.2269492042 5.9074 17 -154.4181437910 0.00 2.4011159789 0.2860193278 6.6106 ========== ================= =========== =============== =============== ================= n_d = 18 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.169395 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 442.582485 s ] [ CPU TIME: 25512.928739 s ] <<<<< .. * Number of generators 18 .. >>>>> [ RES MEM : 18.169395 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 442.582738 s ] [ CPU TIME: 25512.946912 s ] <<<<< .. * Number of selectors 18 * 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 0.4147280366835934E-01 Summary at N_det = 18 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.71892509 # PT2 -0.69921870 0.00000000 # rPT2 -0.54370777 0.00000000 # # E+PT2 -154.41814379 0.00000000 # E+rPT2 -154.26263286 0.00000000 # ============ ============================= N_det = 18 N_states = 1 N_sop = 7 * State 1 < S^2 > = 1.082340902860756E-018 E = -153.718925089939 Variance = 2.40111597887024 PT norm = 0.534807748464763 PT2 = -0.699218701039594 rPT2 = -0.543707770104818 E+PT2 = -154.418143790978 +/- 0.000000000000000E+000 E+rPT2 = -154.262632860044 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -554.439661508118 Vee = 148.863330600681 Vecp = 0.000000000000000E+000 T = 153.333936010546 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5499 -154.83817959 -0.5561 -154.74759449 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 18.169910 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 442.685141 s ] [ CPU TIME: 25520.144157 s ] <<<<< .. * Energy of state 1 -153.7331498307206 * S^2 of state 1 -0.6803364689644962E-19 * Saved determinants 42 -------------------------------------------------------------------------------- * Number of unique beta determinants 16 * Number of unique alpha determinants 16 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.170052 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 442.783646 s ] [ CPU TIME: 25527.050673 s ] <<<<< .. * Number of generators 42 .. >>>>> [ RES MEM : 18.170052 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 442.783929 s ] [ CPU TIME: 25527.071713 s ] <<<<< .. * Number of selectors 42 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7331498307206 .. >>>>> [ RES MEM : 18.170052 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 442.788404 s ] [ CPU TIME: 25527.392177 s ] <<<<< .. * Number of generators 42 .. >>>>> [ RES MEM : 18.170052 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 442.788707 s ] [ CPU TIME: 25527.414328 s ] <<<<< .. * Number of selectors 42 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 42 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4190019272267818E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3171837975 0.114 2.2390833415 0.2082207597 9.3605 41 -154.4065362791 0.00 2.3767099727 0.2601844735 9.3611 ========== ================= =========== =============== =============== ================= n_d = 42 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.170540 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 452.174813 s ] [ CPU TIME: 25807.127215 s ] <<<<< .. * Number of generators 42 .. >>>>> [ RES MEM : 18.170540 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 452.175098 s ] [ CPU TIME: 25807.146323 s ] <<<<< .. * Number of selectors 42 * 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 0.6598346099961409E-01 Summary at N_det = 42 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.73314983 # PT2 -0.67338645 0.00000000 # rPT2 -0.53435546 0.00000000 # # E+PT2 -154.40653628 0.00000000 # E+rPT2 -154.26750529 0.00000000 # ============ ============================= N_det = 42 N_states = 1 N_sop = 16 * State 1 < S^2 > = -6.803364689644962E-020 E = -153.733149830721 Variance = 2.37670997273205 PT norm = 0.510082810407059 PT2 = -0.673386448406914 rPT2 = -0.534355455555823 E+PT2 = -154.406536279128 +/- 0.000000000000000E+000 E+rPT2 = -154.267505286276 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -554.440890706311 Vee = 148.837703688825 Vecp = 0.000000000000000E+000 T = 153.346567379813 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5437 -154.54589707 -0.5499 -154.65177377 -0.5561 -154.66971528 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 18.171135 GB ] [ VIRT MEM : 25.157192 GB ] <<<<< .. .. >>>>> [ WALL TIME: 452.235414 s ] [ CPU TIME: 25810.999947 s ] <<<<< .. * Energy of state 1 -153.7440432396804 * S^2 of state 1 0.1884697834099436E-17 * Saved determinants 85 -------------------------------------------------------------------------------- * Number of unique beta determinants 31 * Number of unique alpha determinants 31 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.171398 GB ] [ VIRT MEM : 25.157375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 452.305944 s ] [ CPU TIME: 25815.602579 s ] <<<<< .. * Number of generators 85 .. >>>>> [ RES MEM : 18.171398 GB ] [ VIRT MEM : 25.157375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 452.306228 s ] [ CPU TIME: 25815.622290 s ] <<<<< .. * Number of selectors 85 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7440432396804 .. >>>>> [ RES MEM : 18.171398 GB ] [ VIRT MEM : 25.157375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 452.311150 s ] [ CPU TIME: 25815.950705 s ] <<<<< .. * Number of generators 85 .. >>>>> [ RES MEM : 18.171398 GB ] [ VIRT MEM : 25.157375 GB ] <<<<< .. .. >>>>> [ WALL TIME: 452.311431 s ] [ CPU TIME: 25815.969908 s ] <<<<< .. * Number of selectors 85 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 85 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4292335342615843E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3103800788 0.115 2.2195982360 0.1953996539 12.7344 82 -154.3983817032 0.00 2.3581757805 0.2437179646 13.7531 ========== ================= =========== =============== =============== ================= n_d = 85 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.179569 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 466.097475 s ] [ CPU TIME: 26546.323313 s ] <<<<< .. * Number of generators 85 .. >>>>> [ RES MEM : 18.179569 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 466.097868 s ] [ CPU TIME: 26546.347249 s ] <<<<< .. * Number of selectors 85 * 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 0.8463196146870035E-01 Summary at N_det = 85 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.74404324 # PT2 -0.65433846 0.00000000 # rPT2 -0.52611483 0.00000000 # # E+PT2 -154.39838170 0.00000000 # E+rPT2 -154.27015807 0.00000000 # ============ ============================= N_det = 85 N_states = 1 N_sop = 32 * State 1 < S^2 > = 1.884697834099436E-018 E = -153.744043239680 Variance = 2.35817578052935 PT norm = 0.493677996894560 PT2 = -0.654338463512692 rPT2 = -0.526114828383749 E+PT2 = -154.398381703193 +/- 0.000000000000000E+000 E+rPT2 = -154.270158068064 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -554.501165249038 Vee = 148.863214099278 Vecp = 0.000000000000000E+000 T = 153.370438103127 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5344 -154.43952234 -0.5437 -154.49660432 -0.5499 -154.57357311 -0.5561 -154.60531641 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 18.180344 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 466.168349 s ] [ CPU TIME: 26550.691120 s ] <<<<< .. * Energy of state 1 -153.7538226687669 * S^2 of state 1 0.7103844378614612E-18 * Saved determinants 171 -------------------------------------------------------------------------------- * Number of unique beta determinants 62 * Number of unique alpha determinants 62 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.180424 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 466.273042 s ] [ CPU TIME: 26557.393447 s ] <<<<< .. * Number of generators 171 .. >>>>> [ RES MEM : 18.180424 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 466.273325 s ] [ CPU TIME: 26557.412718 s ] <<<<< .. * Number of selectors 171 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7538226687669 .. >>>>> [ RES MEM : 18.180424 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 466.278657 s ] [ CPU TIME: 26557.763241 s ] <<<<< .. * Number of generators 171 .. >>>>> [ RES MEM : 18.180424 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 466.278934 s ] [ CPU TIME: 26557.782146 s ] <<<<< .. * Number of selectors 171 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 171 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4496967483311892E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2918685880 0.130 2.1684564711 0.1815080061 17.5235 80 -154.3831429523 0.788E-02 2.3170153430 0.2283099703 18.7218 124 -154.3899083338 0.520E-02 2.3246104287 0.2324231239 20.1226 132 -154.3907949337 0.489E-02 2.3252443832 0.2330080692 21.7629 148 -154.3908697319 0.457E-02 2.3251593154 0.2330709200 22.7985 166 -154.3922150424 0.00 2.3383479758 0.2323441072 23.4609 ========== ================= =========== =============== =============== ================= n_d = 171 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.181061 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 489.766051 s ] [ CPU TIME: 28039.496643 s ] <<<<< .. * Number of generators 171 .. >>>>> [ RES MEM : 18.181061 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 489.766292 s ] [ CPU TIME: 28039.512113 s ] <<<<< .. * Number of selectors 171 * 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 0.1013478573810731 Summary at N_det = 171 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.75382267 # PT2 -0.63839237 0.00000000 # rPT2 -0.51803094 0.00000000 # # E+PT2 -154.39221504 0.00000000 # E+rPT2 -154.27185361 0.00000000 # ============ ============================= N_det = 171 N_states = 1 N_sop = 58 * State 1 < S^2 > = 7.103844378614612E-019 E = -153.753822668767 Variance = 2.33834797580729 PT norm = 0.482020857602802 PT2 = -0.638392373598464 rPT2 = -0.518030937858361 E+PT2 = -154.392215042365 +/- 0.000000000000000E+000 E+rPT2 = -154.271853606625 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -554.558034554377 Vee = 148.886158548814 Vecp = 0.000000000000000E+000 T = 153.394583529844 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5261 -154.38050691 -0.5344 -154.41008721 -0.5437 -154.45798000 -0.5499 -154.51979857 -0.5561 -154.55399841 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 18.245773 GB ] [ VIRT MEM : 25.246754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 489.943886 s ] [ CPU TIME: 28051.035992 s ] <<<<< .. * Energy of state 1 -153.7652160935549 * S^2 of state 1 0.6197225637254168E-18 * Saved determinants 346 -------------------------------------------------------------------------------- * Number of unique beta determinants 128 * Number of unique alpha determinants 128 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.245773 GB ] [ VIRT MEM : 25.246754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 490.056804 s ] [ CPU TIME: 28058.296810 s ] <<<<< .. * Number of generators 346 .. >>>>> [ RES MEM : 18.245773 GB ] [ VIRT MEM : 25.246754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 490.057092 s ] [ CPU TIME: 28058.317349 s ] <<<<< .. * Number of selectors 346 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7652160935549 .. >>>>> [ RES MEM : 18.245773 GB ] [ VIRT MEM : 25.246754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 490.062739 s ] [ CPU TIME: 28058.699864 s ] <<<<< .. * Number of generators 346 .. >>>>> [ RES MEM : 18.245773 GB ] [ VIRT MEM : 25.246754 GB ] <<<<< .. .. >>>>> [ WALL TIME: 490.063022 s ] [ CPU TIME: 28058.719587 s ] <<<<< .. * Number of selectors 346 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 346 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4913370095193386E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3173518274 0.942E-01 2.1906951043 0.1852059511 25.7484 155 -154.3872527140 0.403E-02 2.3060164170 0.2229970311 26.8114 165 -154.3879617308 0.379E-02 2.3060788665 0.2235065247 28.1083 182 -154.3879789141 0.350E-02 2.3071206693 0.2233504320 29.2652 189 -154.3883853058 0.338E-02 2.3071179347 0.2236487003 30.6262 199 -154.3871008065 0.343E-02 2.3069990626 0.2226915033 31.6862 202 -154.3872768068 0.338E-02 2.3069997720 0.2228208920 34.1912 219 -154.3868460964 0.325E-02 2.3068525708 0.2225018003 36.2571 255 -154.3881312527 0.283E-02 2.3106791740 0.2229908500 38.1711 265 -154.3874546081 0.283E-02 2.3108341454 0.2224424997 39.7531 269 -154.3876241747 0.279E-02 2.3115985186 0.2224694356 40.8465 287 -154.3873098993 0.270E-02 2.3117639635 0.2222372062 43.0120 315 -154.3857614220 0.279E-02 2.3109425682 0.2212113345 44.1060 329 -154.3863215645 0.267E-02 2.3114478124 0.2215581243 45.2703 340 -154.3878788691 0.00 2.3158676260 0.2222090406 45.8030 ========== ================= =========== =============== =============== ================= n_d = 346 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.248070 GB ] [ VIRT MEM : 25.247005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 535.896504 s ] [ CPU TIME: 31152.346043 s ] <<<<< .. * Number of generators 346 .. >>>>> [ RES MEM : 18.248070 GB ] [ VIRT MEM : 25.247005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 535.896877 s ] [ CPU TIME: 31152.369872 s ] <<<<< .. * Number of selectors 346 * 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 0.1205230967219907 Summary at N_det = 346 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.76521609 # PT2 -0.62266278 0.00000000 # rPT2 -0.50945686 0.00000000 # # E+PT2 -154.38787887 0.00000000 # E+rPT2 -154.27467295 0.00000000 # ============ ============================= N_det = 346 N_states = 1 N_sop = 102 * State 1 < S^2 > = 6.197225637254168E-019 E = -153.765216093555 Variance = 2.31586762597062 PT norm = 0.471390539390702 PT2 = -0.622662775528519 rPT2 = -0.509456856258452 E+PT2 = -154.387878869083 +/- 0.000000000000000E+000 E+rPT2 = -154.274672949813 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -554.617112065721 Vee = 148.903548787840 Vecp = 0.000000000000000E+000 T = 153.424877377374 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5180 -154.44219337 -0.5261 -154.41289017 -0.5344 -154.41743491 -0.5437 -154.44648586 -0.5499 -154.49280522 -0.5561 -154.52315286 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 18.479893 GB ] [ VIRT MEM : 25.460735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 536.370657 s ] [ CPU TIME: 31184.295462 s ] <<<<< .. * Energy of state 1 -153.7804837804317 * S^2 of state 1 -0.1946282669218005E-17 * Saved determinants 698 -------------------------------------------------------------------------------- * Number of unique beta determinants 239 * Number of unique alpha determinants 239 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.479893 GB ] [ VIRT MEM : 25.460735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 536.561592 s ] [ CPU TIME: 31196.677119 s ] <<<<< .. * Number of generators 698 .. >>>>> [ RES MEM : 18.479893 GB ] [ VIRT MEM : 25.460735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 536.561876 s ] [ CPU TIME: 31196.698247 s ] <<<<< .. * Number of selectors 698 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.7804837804317 .. >>>>> [ RES MEM : 18.480145 GB ] [ VIRT MEM : 25.460735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 536.567765 s ] [ CPU TIME: 31197.102626 s ] <<<<< .. * Number of generators 698 .. >>>>> [ RES MEM : 18.480145 GB ] [ VIRT MEM : 25.460735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 536.568042 s ] [ CPU TIME: 31197.122275 s ] <<<<< .. * Number of selectors 698 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 698 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.5750934205949307E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.2847187488 0.123 2.1112127938 0.1621022822 47.1683 291 -154.3815313120 0.264E-02 2.2815240901 0.2082671965 48.2274 296 -154.3801277847 0.281E-02 2.2798997596 0.2074850609 49.4195 320 -154.3810130257 0.262E-02 2.2819336444 0.2078565439 50.6093 322 -154.3810779423 0.261E-02 2.2818583344 0.2079106609 51.6653 349 -154.3819084816 0.242E-02 2.2852766822 0.2081235350 53.1543 353 -154.3820167663 0.239E-02 2.2851014081 0.2082192386 54.2185 365 -154.3809770311 0.250E-02 2.2836563772 0.2077040150 55.4516 379 -154.3809379799 0.243E-02 2.2843190345 0.2075964714 57.1253 389 -154.3812085872 0.237E-02 2.2839460193 0.2078271374 58.6501 401 -154.3808346452 0.234E-02 2.2833658711 0.2076075586 59.6973 408 -154.3806183544 0.233E-02 2.2834134425 0.2074704023 61.6590 425 -154.3810257670 0.225E-02 2.2842859703 0.2076523108 62.8017 442 -154.3814541561 0.216E-02 2.2847434988 0.2078960076 64.5322 443 -154.3814767530 0.216E-02 2.2847097860 0.2079155863 66.4843 467 -154.3815034278 0.211E-02 2.2843838824 0.2079698047 68.1386 474 -154.3815019056 0.208E-02 2.2842622367 0.2079693960 69.4373 475 -154.3815228797 0.208E-02 2.2842318083 0.2079875012 70.9375 495 -154.3815515376 0.201E-02 2.2839862149 0.2080190354 72.3243 511 -154.3814040203 0.197E-02 2.2832239145 0.2079743931 73.5833 525 -154.3814607468 0.194E-02 2.2833521378 0.2079938760 75.9695 551 -154.3809607650 0.194E-02 2.2831925273 0.2076606557 81.1225 591 -154.3805248602 0.189E-02 2.2818513866 0.2074773798 83.0531 597 -154.3806922912 0.187E-02 2.2822379456 0.2075514969 84.3213 614 -154.3809905475 0.182E-02 2.2818938145 0.2078011776 85.3880 616 -154.3810802649 0.182E-02 2.2823465116 0.2078129184 86.5634 636 -154.3812299522 0.176E-02 2.2825050547 0.2078904964 87.5849 654 -154.3812345880 0.173E-02 2.2822896509 0.2079040390 88.8023 670 -154.3814788869 0.169E-02 2.2819915993 0.2081109724 89.8974 689 -154.3826205744 0.00 2.2863632627 0.2085270672 90.6936 ========== ================= =========== =============== =============== ================= n_d = 698 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.200413 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.290124 s ] [ CPU TIME: 37528.522033 s ] <<<<< .. * Number of generators 698 .. >>>>> [ RES MEM : 18.200413 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.290470 s ] [ CPU TIME: 37528.543394 s ] <<<<< .. * Number of selectors 698 * 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 0.1458597034153733 Summary at N_det = 698 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.78048378 # PT2 -0.60213679 0.00000000 # rPT2 -0.49824022 0.00000000 # # E+PT2 -154.38262057 0.00000000 # E+rPT2 -154.27872400 0.00000000 # ============ ============================= N_det = 698 N_states = 1 N_sop = 196 * State 1 < S^2 > = -1.946282669218005E-018 E = -153.780483780432 Variance = 2.28636326266124 PT norm = 0.456647640043729 PT2 = -0.602136794017784 rPT2 = -0.498240221821451 E+PT2 = -154.382620574449 +/- 0.000000000000000E+000 E+rPT2 = -154.278724002253 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -554.722659154147 Vee = 148.957134691649 Vecp = 0.000000000000000E+000 T = 153.461570875114 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5095 -154.45867078 -0.5180 -154.45199433 -0.5261 -154.43374314 -0.5344 -154.43021772 -0.5437 -154.44563359 -0.5499 -154.47815524 -0.5561 -154.50274201 =========== =================== * Number of unique alpha determinants 450 * Number of unique beta determinants 450 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 18.201031 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.391873 s ] [ CPU TIME: 37535.112490 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 18.201252 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.392752 s ] [ CPU TIME: 37535.172567 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 18.201252 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.393354 s ] [ CPU TIME: 37535.213344 s ] <<<<< .. .. >>>>> [ RES MEM : 18.201252 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.393653 s ] [ CPU TIME: 37535.233460 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1399 * Number of threads for diagonalization 72 * Memory(Gb) 0.4035111516714096E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.7804898709 0.000005 0.127E-01 2 -153.8014462606 0.000003 0.651E-03 3 -153.8016705359 0.000001 0.949E-04 4 -153.8017095081 0.000001 0.753E-05 5 -153.8017156515 0.000000 0.548E-06 6 -153.8017164213 0.000000 0.464E-07 7 -153.8017164847 0.000000 0.187E-08 8 -153.8017164871 0.000000 0.105E-09 9 -153.8017164872 0.000000 0.597E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 18.201717 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.580189 s ] [ CPU TIME: 37547.885497 s ] <<<<< .. .. >>>>> [ RES MEM : 18.201717 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.580673 s ] [ CPU TIME: 37547.918725 s ] <<<<< .. * Energy of state 1 -153.8017164871811 * S^2 of state 1 0.1326597201411396E-10 * Saved determinants 1399 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.201778 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.693340 s ] [ CPU TIME: 37553.449306 s ] <<<<< .. * Number of generators 1399 .. >>>>> [ RES MEM : 18.201778 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.693644 s ] [ CPU TIME: 37553.470492 s ] <<<<< .. * Number of selectors 1399 * Number of comb teeth 38 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8017164871811 .. >>>>> [ RES MEM : 18.201778 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.708224 s ] [ CPU TIME: 37554.469717 s ] <<<<< .. * Number of generators 1399 .. >>>>> [ RES MEM : 18.201778 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< .. .. >>>>> [ WALL TIME: 627.708502 s ] [ CPU TIME: 37554.489646 s ] <<<<< .. * Number of selectors 1399 * Number of comb teeth 38 * pt2_n_tasks_max 1 * Number of tasks 1399 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7419034365564585E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3767015562 0.921E-04 2.2468714571 0.1915580421 90.2873 25 -154.3762729656 0.482E-04 2.2444409948 0.1914711538 92.2468 28 -154.3763219311 0.522E-04 2.2446515733 0.1914840571 95.3518 30 -154.3763070492 0.534E-04 2.2446032709 0.1914796328 96.4826 ========== ================= =========== =============== =============== ================= n_d = 1399 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.200367 GB ] [ VIRT MEM : 25.172165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.500752 s ] [ CPU TIME: 44301.119492 s ] <<<<< .. * Number of generators 1399 .. >>>>> [ RES MEM : 18.200367 GB ] [ VIRT MEM : 25.172165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.501037 s ] [ CPU TIME: 44301.138500 s ] <<<<< .. * Number of selectors 1399 * Number of comb teeth 38 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1806359387757115 Summary at N_det = 1399 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.80171649 # PT2 -0.57459056 0.00005338 # rPT2 -0.48224959 0.00004480 # # E+PT2 -154.37630705 0.00005338 # E+rPT2 -154.28396608 0.00004480 # ============ ============================= N_det = 1399 N_states = 1 N_sop = 350 * State 1 < S^2 > = 1.326597201411396E-011 E = -153.801716487181 Variance = 2.24460327092561 PT norm = 0.437583857996474 PT2 = -0.574590561983622 rPT2 = -0.482249587971061 E+PT2 = -154.376307049165 +/- 5.337930750618416E-005 E+rPT2 = -154.283966075152 +/- 4.480085604290109E-005 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -554.765302784557 Vee = 148.939142749515 Vecp = 0.000000000000000E+000 T = 153.500973740909 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4982 -154.44205784 -0.5095 -154.44829564 -0.5180 -154.44811981 -0.5261 -154.43955149 -0.5344 -154.43625301 -0.5437 -154.44461708 -0.5499 -154.46651722 =========== =================== * Number of unique alpha determinants 811 * Number of unique beta determinants 811 .. >>>>> [ RES MEM : 18.201141 GB ] [ VIRT MEM : 25.172165 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.594724 s ] [ CPU TIME: 44307.391693 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2799 * Number of threads for diagonalization 72 * Memory(Gb) 0.7539212703704834E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.8017418482 0.000020 0.140E-01 2 -153.8282664220 0.000003 0.954E-03 3 -153.8285676408 0.000004 0.923E-04 4 -153.8286182143 0.000001 0.512E-05 5 -153.8286240050 0.000000 0.297E-06 6 -153.8286244933 0.000000 0.313E-07 7 -153.8286245427 0.000000 0.162E-08 8 -153.8286245448 0.000000 0.636E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 18.202599 GB ] [ VIRT MEM : 25.173428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.682421 s ] [ CPU TIME: 44313.626495 s ] <<<<< .. .. >>>>> [ RES MEM : 18.202599 GB ] [ VIRT MEM : 25.173428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.682767 s ] [ CPU TIME: 44313.650983 s ] <<<<< .. * Energy of state 1 -153.8286245447771 * S^2 of state 1 0.1376226544017240E-09 * Saved determinants 2799 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.203434 GB ] [ VIRT MEM : 25.177338 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.910143 s ] [ CPU TIME: 44325.279002 s ] <<<<< .. * Number of generators 2797 .. >>>>> [ RES MEM : 18.203434 GB ] [ VIRT MEM : 25.177338 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.910430 s ] [ CPU TIME: 44325.300454 s ] <<<<< .. * Number of selectors 2797 * Number of comb teeth 51 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8286245447771 .. >>>>> [ RES MEM : 18.203434 GB ] [ VIRT MEM : 25.177338 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.923715 s ] [ CPU TIME: 44326.250753 s ] <<<<< .. * Number of generators 2797 .. >>>>> [ RES MEM : 18.203434 GB ] [ VIRT MEM : 25.177338 GB ] <<<<< .. .. >>>>> [ WALL TIME: 724.923997 s ] [ CPU TIME: 44326.271571 s ] <<<<< .. * Number of selectors 2797 * Number of comb teeth 51 * pt2_n_tasks_max 1 * Number of tasks 2797 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1075028858706355 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3687936182 0.473E-03 2.1821646393 0.1726503596 160.2124 32 -154.3687342499 0.946E-04 2.1812673082 0.1726582580 165.8431 35 -154.3687126813 0.752E-04 2.1811259939 0.1726559465 168.0181 ========== ================= =========== =============== =============== ================= n_d = 2799 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.256317 GB ] [ VIRT MEM : 25.215206 GB ] <<<<< .. .. >>>>> [ WALL TIME: 893.604528 s ] [ CPU TIME: 56108.202322 s ] <<<<< .. * Number of generators 2797 .. >>>>> [ RES MEM : 18.256317 GB ] [ VIRT MEM : 25.215206 GB ] <<<<< .. .. >>>>> [ WALL TIME: 893.604819 s ] [ CPU TIME: 56108.220849 s ] <<<<< .. * Number of selectors 2797 * Number of comb teeth 51 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2243659894989889 Summary at N_det = 2799 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.82862454 # PT2 -0.54007177 0.00007491 # rPT2 -0.46055644 0.00006388 # # E+PT2 -154.36869631 0.00007491 # E+rPT2 -154.28918099 0.00006388 # ============ ============================= N_det = 2799 N_states = 1 N_sop = 669 * State 1 < S^2 > = 1.376226544017240E-010 E = -153.828624544777 Variance = 2.18107254292423 PT norm = 0.415512390256568 PT2 = -0.540071766358311 rPT2 = -0.460556444535150 E+PT2 = -154.368696311135 +/- 7.490681853715543E-005 E+rPT2 = -154.289180989312 +/- 6.387821057474745E-005 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -554.735503918512 Vee = 148.872917182175 Vecp = 0.000000000000000E+000 T = 153.510492384609 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4822 -154.39989626 -0.4982 -154.41622340 -0.5095 -154.42590615 -0.5180 -154.43026780 -0.5261 -154.42867630 -0.5344 -154.42850548 -0.5437 -154.43485928 =========== =================== * Number of unique alpha determinants 1465 * Number of unique beta determinants 1465 .. >>>>> [ RES MEM : 18.256920 GB ] [ VIRT MEM : 25.215206 GB ] <<<<< .. .. >>>>> [ WALL TIME: 893.714314 s ] [ CPU TIME: 56115.299519 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5604 * Number of threads for diagonalization 72 * Memory(Gb) 0.1424372941255569E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.8286646983 0.000030 0.171E-01 2 -153.8623417183 0.000003 0.112E-02 3 -153.8627079772 0.000001 0.873E-04 4 -153.8627715488 0.000002 0.459E-05 5 -153.8627775075 0.000000 0.243E-06 6 -153.8627778856 0.000000 0.224E-07 7 -153.8627779203 0.000000 0.135E-08 8 -153.8627779224 0.000000 0.608E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 18.263912 GB ] [ VIRT MEM : 25.220234 GB ] <<<<< .. .. >>>>> [ WALL TIME: 893.945880 s ] [ CPU TIME: 56131.354147 s ] <<<<< .. .. >>>>> [ RES MEM : 18.262493 GB ] [ VIRT MEM : 25.217720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 893.946401 s ] [ CPU TIME: 56131.391462 s ] <<<<< .. * Energy of state 1 -153.8627779223580 * S^2 of state 1 0.2438496853570005E-09 * Saved determinants 5604 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.263710 GB ] [ VIRT MEM : 25.217720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 894.429160 s ] [ CPU TIME: 56155.315908 s ] <<<<< .. * Number of generators 5603 .. >>>>> [ RES MEM : 18.263710 GB ] [ VIRT MEM : 25.217720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 894.429456 s ] [ CPU TIME: 56155.337963 s ] <<<<< .. * Number of selectors 5603 * Number of comb teeth 65 * pt2_n_tasks_max 1 * PT2 Energy denominator -153.8627779223580 .. >>>>> [ RES MEM : 18.262878 GB ] [ VIRT MEM : 25.216568 GB ] <<<<< .. .. >>>>> [ WALL TIME: 894.443165 s ] [ CPU TIME: 56156.305716 s ] <<<<< .. * Number of generators 5603 .. >>>>> [ RES MEM : 18.262878 GB ] [ VIRT MEM : 25.216568 GB ] <<<<< .. .. >>>>> [ WALL TIME: 894.443452 s ] [ CPU TIME: 56156.326698 s ] <<<<< .. * Number of selectors 5603 * Number of comb teeth 65 * pt2_n_tasks_max 1 * Number of tasks 5603 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1742467202618718 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3620238546 0.133E-02 2.1065775699 0.1508042822 316.9079 51 -154.3612307105 0.678E-04 2.1018443171 0.1506552157 325.1804 59 -154.3612375392 0.539E-04 2.1018725565 0.1506567549 332.8609 63 -154.3612415510 0.532E-04 2.1019020670 0.1506576112 335.6345 66 -154.3612219592 0.546E-04 2.1017701004 0.1506551771 342.4685 ========== ================= =========== =============== =============== ================= n_d = 5604 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.401394 GB ] [ VIRT MEM : 25.360035 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1236.955720 s ] [ CPU TIME: 80691.839887 s ] <<<<< .. * Number of generators 5603 .. >>>>> [ RES MEM : 18.401394 GB ] [ VIRT MEM : 25.360035 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1236.956015 s ] [ CPU TIME: 80691.861690 s ] <<<<< .. * Number of selectors 5603 * Number of comb teeth 65 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2787023014528253 Summary at N_det = 5604 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.86277792 # PT2 -0.49844404 0.00005464 # rPT2 -0.43318280 0.00004749 # # E+PT2 -154.36122196 0.00005464 # E+rPT2 -154.29596073 0.00004749 # ============ ============================= N_det = 5604 N_states = 1 N_sop = 1283 * State 1 < S^2 > = 2.438496853570005E-010 E = -153.862777922358 Variance = 2.10177010044439 PT norm = 0.388143242981763 PT2 = -0.498444036868817 rPT2 = -0.433182804719137 E+PT2 = -154.361221959227 +/- 5.464053505387453E-005 E+rPT2 = -154.295960727077 +/- 4.748645479777520E-005 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -554.762701216143 Vee = 148.838768936520 Vecp = 0.000000000000000E+000 T = 153.537684550313 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4606 -154.40324883 -0.4822 -154.40188862 -0.4982 -154.40913822 -0.5095 -154.41560362 -0.5180 -154.41956759 -0.5261 -154.42002562 -0.5344 -154.42095163 =========== =================== * Number of unique alpha determinants 2646 * Number of unique beta determinants 2646 .. >>>>> [ RES MEM : 18.404934 GB ] [ VIRT MEM : 25.360035 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1237.074127 s ] [ CPU TIME: 80700.175702 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 11211 * Number of threads for diagonalization 72 * Memory(Gb) 0.2706922218203545E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.8627810886 0.000002 0.186E-01 2 -153.9049587436 0.000003 0.118E-02 3 -153.9053940866 0.000001 0.838E-04 4 -153.9054658862 0.000001 0.415E-05 5 -153.9054720073 0.000000 0.261E-06 6 -153.9054724719 0.000000 0.264E-07 7 -153.9054725167 0.000000 0.193E-08 8 -153.9054725196 0.000000 0.662E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 18.413239 GB ] [ VIRT MEM : 25.370068 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1237.468117 s ] [ CPU TIME: 80728.338440 s ] <<<<< .. .. >>>>> [ RES MEM : 18.410416 GB ] [ VIRT MEM : 25.365051 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1237.468917 s ] [ CPU TIME: 80728.396752 s ] <<<<< .. * Energy of state 1 -153.9054725195973 * S^2 of state 1 0.6038719254411078E-10 * Saved determinants 11211 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.408787 GB ] [ VIRT MEM : 25.360035 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1237.996216 s ] [ CPU TIME: 80747.477036 s ] <<<<< .. * Number of generators 11203 .. >>>>> [ RES MEM : 18.408787 GB ] [ VIRT MEM : 25.360035 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1237.996548 s ] [ CPU TIME: 80747.500216 s ] <<<<< .. * Number of selectors 11203 * Number of comb teeth 81 * pt2_n_tasks_max 2 * PT2 Energy denominator -153.9054725195973 .. >>>>> [ RES MEM : 18.411369 GB ] [ VIRT MEM : 25.361710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1238.010078 s ] [ CPU TIME: 80748.471342 s ] <<<<< .. * Number of generators 11203 .. >>>>> [ RES MEM : 18.411369 GB ] [ VIRT MEM : 25.361710 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1238.010383 s ] [ CPU TIME: 80748.493827 s ] <<<<< .. * Number of selectors 11203 * Number of comb teeth 81 * pt2_n_tasks_max 2 * Number of tasks 11524 * Number of fragmented tasks 321 * Number of threads for PT2 72 * Memory (Gb) 0.3076991804316640 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3552348186 0.887E-04 1.9924442780 0.1278448458 313.0420 20 -154.3552275434 0.184E-03 1.9920442705 0.1278758201 332.4305 28 -154.3553425672 0.153E-03 1.9929573297 0.1278893889 359.5121 ========== ================= =========== =============== =============== ================= n_d = 11211 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.598759 GB ] [ VIRT MEM : 25.530338 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1602.862980 s ] [ CPU TIME: 106916.738837 s ] <<<<< .. * Number of generators 11203 .. >>>>> [ RES MEM : 18.598759 GB ] [ VIRT MEM : 25.530338 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1602.863283 s ] [ CPU TIME: 106916.761374 s ] <<<<< .. * Number of selectors 11203 * Number of comb teeth 81 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3449844529632312 Summary at N_det = 11211 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.90547252 # PT2 -0.44987005 0.00015300 # rPT2 -0.39886008 0.00013565 # # E+PT2 -154.35534257 0.00015300 # E+rPT2 -154.30433260 0.00013565 # ============ ============================= N_det = 11211 N_states = 1 N_sop = 2516 * State 1 < S^2 > = 6.038719254411078E-011 E = -153.905472519597 Variance = 1.99295732971235 PT norm = 0.357616259325183 PT2 = -0.449870047577004 rPT2 = -0.398860076166063 E+PT2 = -154.355342567174 +/- 1.529963022548304E-004 E+rPT2 = -154.304332595763 +/- 1.356483213300439E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -554.730409130354 Vee = 148.743855548495 Vecp = 0.000000000000000E+000 T = 153.557611255310 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4332 -154.40162102 -0.4606 -154.40227522 -0.4822 -154.40190256 -0.4982 -154.40574620 -0.5095 -154.40990553 -0.5180 -154.41289650 -0.5261 -154.41383628 =========== =================== * Number of unique alpha determinants 4779 * Number of unique beta determinants 4779 .. >>>>> [ RES MEM : 18.602303 GB ] [ VIRT MEM : 25.528656 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1603.133602 s ] [ CPU TIME: 106935.827284 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 22424 * Number of threads for diagonalization 72 * Memory(Gb) 0.5167384445667267E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.9054774811 0.000003 0.202E-01 2 -153.9557703550 0.000002 0.119E-02 3 -153.9562788807 0.000000 0.873E-04 4 -153.9563667935 0.000000 0.395E-05 5 -153.9563732834 0.000000 0.187E-06 6 -153.9563736275 0.000000 0.148E-07 7 -153.9563736528 0.000000 0.101E-08 8 -153.9563736545 0.000000 0.410E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 18.625946 GB ] [ VIRT MEM : 25.558098 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1604.471856 s ] [ CPU TIME: 107031.338959 s ] <<<<< .. .. >>>>> [ RES MEM : 18.616337 GB ] [ VIRT MEM : 25.538914 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1604.473545 s ] [ CPU TIME: 107031.460545 s ] <<<<< .. * Energy of state 1 -153.9563736544601 * S^2 of state 1 0.1420433277352031E-10 * Saved determinants 22424 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.609577 GB ] [ VIRT MEM : 25.528656 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1605.260461 s ] [ CPU TIME: 107058.809016 s ] <<<<< .. * Number of generators 22402 .. >>>>> [ RES MEM : 18.609577 GB ] [ VIRT MEM : 25.528656 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1605.260861 s ] [ CPU TIME: 107058.838183 s ] <<<<< .. * Number of selectors 22402 * Number of comb teeth 96 * pt2_n_tasks_max 3 * PT2 Energy denominator -153.9563736544601 .. >>>>> [ RES MEM : 18.615765 GB ] [ VIRT MEM : 25.535347 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1605.279195 s ] [ CPU TIME: 107060.154117 s ] <<<<< .. * Number of generators 22402 .. >>>>> [ RES MEM : 18.615765 GB ] [ VIRT MEM : 25.535347 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1605.279551 s ] [ CPU TIME: 107060.179169 s ] <<<<< .. * Number of selectors 22402 * Number of comb teeth 96 * pt2_n_tasks_max 3 * Number of tasks 23362 * Number of fragmented tasks 480 * Number of threads for PT2 72 * Memory (Gb) 0.5745430236309766 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3503473296 0.109E-02 1.8504985586 0.1042682878 435.8891 20 -154.3511041197 0.342E-03 1.8551549076 0.1044194178 439.3570 22 -154.3511324563 0.307E-03 1.8552731620 0.1044263406 473.7216 23 -154.3511517276 0.294E-03 1.8555167526 0.1044246704 544.8072 ========== ================= =========== =============== =============== ================= n_d = 22424 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 19.102535 GB ] [ VIRT MEM : 25.936146 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2150.189354 s ] [ CPU TIME: 146155.079754 s ] <<<<< .. * Number of generators 22402 .. >>>>> [ RES MEM : 19.102535 GB ] [ VIRT MEM : 25.936146 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2150.189709 s ] [ CPU TIME: 146155.105401 s ] <<<<< .. * Number of selectors 22402 * Number of comb teeth 96 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4220510269742838 Summary at N_det = 22424 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -153.95637365 # PT2 -0.39468436 0.00024524 # rPT2 -0.35737205 0.00022205 # # E+PT2 -154.35105801 0.00024524 # E+rPT2 -154.31374571 0.00022205 # ============ ============================= N_det = 22424 N_states = 1 N_sop = 4856 * State 1 < S^2 > = 1.420433277352031E-011 E = -153.956373654460 Variance = 1.85498673626147 PT norm = 0.323121395854889 PT2 = -0.394684355057778 rPT2 = -0.357372054939395 E+PT2 = -154.351058009518 +/- 2.452370293038218E-004 E+rPT2 = -154.313745709399 +/- 2.220530405789955E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -554.691469796013 Vee = 148.627273112045 Vecp = 0.000000000000000E+000 T = 153.584353222556 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3989 -154.39482896 -0.4332 -154.39758569 -0.4606 -154.39906659 -0.4822 -154.39955804 -0.4982 -154.40212253 -0.5095 -154.40502747 -0.5180 -154.40731140 =========== =================== * Number of unique alpha determinants 8687 * Number of unique beta determinants 8687 .. >>>>> [ RES MEM : 19.108818 GB ] [ VIRT MEM : 25.936146 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2150.890594 s ] [ CPU TIME: 146205.270005 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 44851 * Number of threads for diagonalization 72 * Memory(Gb) 0.9925068914890289E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -153.9563808640 0.000004 0.206E-01 2 -154.0156925715 0.000002 0.113E-02 3 -154.0162504053 0.000001 0.770E-04 4 -154.0163403150 0.000000 0.291E-05 5 -154.0163457266 0.000000 0.129E-06 6 -154.0163459799 0.000000 0.978E-08 7 -154.0163459977 0.000000 0.731E-09 8 -154.0163459990 0.000000 0.347E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 19.148476 GB ] [ VIRT MEM : 25.987427 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2155.777646 s ] [ CPU TIME: 146556.254361 s ] <<<<< .. .. >>>>> [ RES MEM : 19.130432 GB ] [ VIRT MEM : 25.956657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2155.780418 s ] [ CPU TIME: 146556.454143 s ] <<<<< .. * Energy of state 1 -154.0163459989711 * S^2 of state 1 0.5786193204421937E-10 * Saved determinants 44851 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 19.114174 GB ] [ VIRT MEM : 25.936378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2157.233447 s ] [ CPU TIME: 146609.164238 s ] <<<<< .. * Number of generators 44821 .. >>>>> [ RES MEM : 19.114174 GB ] [ VIRT MEM : 25.936378 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2157.233868 s ] [ CPU TIME: 146609.194975 s ] <<<<< .. * Number of selectors 44821 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -154.0163459989711 .. >>>>> [ RES MEM : 19.127796 GB ] [ VIRT MEM : 25.949760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2157.262754 s ] [ CPU TIME: 146611.268825 s ] <<<<< .. * Number of generators 44821 .. >>>>> [ RES MEM : 19.127796 GB ] [ VIRT MEM : 25.949760 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2157.263128 s ] [ CPU TIME: 146611.296590 s ] <<<<< .. * Number of selectors 44821 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 57626 * Number of fragmented tasks 10669 * Number of threads for PT2 72 * Memory (Gb) 1.108254271261394 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3499589023 0.822E-03 1.6760861159 0.0814687751 554.6779 18 -154.3494443045 0.436E-03 1.6736063816 0.0813492914 601.5497 20 -154.3492820560 0.407E-03 1.6729615702 0.0813033740 608.7845 22 -154.3491527891 0.363E-03 1.6722323577 0.0812787292 625.4418 24 -154.3491585878 0.347E-03 1.6721364576 0.0812826324 643.2859 ========== ================= =========== =============== =============== ================= n_d = 44851 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 20.118809 GB ] [ VIRT MEM : 26.807167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2852.199006 s ] [ CPU TIME: 196467.177977 s ] <<<<< .. * Number of generators 44821 .. >>>>> [ RES MEM : 20.118809 GB ] [ VIRT MEM : 26.807167 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2852.199385 s ] [ CPU TIME: 196467.205872 s ] <<<<< .. * Number of selectors 44821 * 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 0.5104585138510020 Summary at N_det = 44851 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.01634600 # PT2 -0.33281259 0.00034723 # rPT2 -0.30779426 0.00032113 # # E+PT2 -154.34915859 0.00034723 # E+rPT2 -154.32414026 0.00032113 # ============ ============================= N_det = 44851 N_states = 1 N_sop = 9360 * State 1 < S^2 > = 5.786193204421937E-011 E = -154.016345998971 Variance = 1.67213645756316 PT norm = 0.285101091617476 PT2 = -0.332812588856425 rPT2 = -0.307794261066556 E+PT2 = -154.349158587828 +/- 3.472332489947919E-004 E+rPT2 = -154.324140260038 +/- 3.211308852808987E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -554.694182822199 Vee = 148.532136906428 Vecp = 0.000000000000000E+000 T = 153.622230109848 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3574 -154.38867284 -0.3989 -154.39112857 -0.4332 -154.39351499 -0.4606 -154.39517151 -0.4822 -154.39608758 -0.4982 -154.39804419 -0.5095 -154.40021473 =========== =================== * Number of unique alpha determinants 15938 * Number of unique beta determinants 15938 .. >>>>> [ RES MEM : 20.127701 GB ] [ VIRT MEM : 26.803814 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2854.697677 s ] [ CPU TIME: 196646.380432 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 89707 * Number of threads for diagonalization 72 * Memory(Gb) 0.1918286643922329 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.0163491576 0.000002 0.205E-01 2 -154.0830557667 0.000001 0.110E-02 3 -154.0836715264 0.000000 0.651E-04 4 -154.0837615490 0.000000 0.225E-05 5 -154.0837661615 0.000000 0.961E-07 6 -154.0837663640 0.000000 0.591E-08 7 -154.0837663757 0.000000 0.360E-09 8 -154.0837663764 0.000000 0.159E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 20.188522 GB ] [ VIRT MEM : 26.908630 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2874.114360 s ] [ CPU TIME: 198040.882754 s ] <<<<< .. .. >>>>> [ RES MEM : 20.152435 GB ] [ VIRT MEM : 26.847588 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2874.119595 s ] [ CPU TIME: 198041.259157 s ] <<<<< .. * Energy of state 1 -154.0837663764135 * S^2 of state 1 0.2373583098399710E-10 * Saved determinants 89707 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 20.119625 GB ] [ VIRT MEM : 26.809395 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2876.525755 s ] [ CPU TIME: 198108.373595 s ] <<<<< .. * Number of generators 89607 .. >>>>> [ RES MEM : 20.119625 GB ] [ VIRT MEM : 26.809395 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2876.526214 s ] [ CPU TIME: 198108.406048 s ] <<<<< .. * Number of selectors 89607 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -154.0837663764135 .. >>>>> [ RES MEM : 20.148174 GB ] [ VIRT MEM : 26.836746 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2876.574066 s ] [ CPU TIME: 198111.698437 s ] <<<<< .. * Number of generators 89607 .. >>>>> [ RES MEM : 20.148174 GB ] [ VIRT MEM : 26.836746 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2876.574530 s ] [ CPU TIME: 198111.730467 s ] <<<<< .. * Number of selectors 89607 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 134009 * Number of fragmented tasks 19000 * Number of threads for PT2 72 * Memory (Gb) 2.175722654499114 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3489694920 0.910E-03 1.4332254961 0.0593118642 644.5459 12 -154.3496136907 0.560E-03 1.4380402299 0.0593896356 682.9067 14 -154.3497182108 0.506E-03 1.4387142834 0.0594149586 743.0787 16 -154.3498375944 0.473E-03 1.4407176203 0.0593937229 759.6671 17 -154.3498457546 0.468E-03 1.4410869095 0.0593921550 787.9983 19 -154.3501523762 0.469E-03 1.4426754707 0.0594536714 879.1616 ========== ================= =========== =============== =============== ================= n_d = 89707 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 20.962330 GB ] [ VIRT MEM : 27.386799 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3756.240634 s ] [ CPU TIME: 261224.047818 s ] <<<<< .. * Number of generators 89607 .. >>>>> [ RES MEM : 20.962330 GB ] [ VIRT MEM : 27.386799 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3756.241212 s ] [ CPU TIME: 261224.089729 s ] <<<<< .. * Number of selectors 89607 * 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 0.6070085933213764 Summary at N_det = 89707 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.08376638 # PT2 -0.26638600 0.00046878 # rPT2 -0.25143714 0.00044247 # # E+PT2 -154.35015238 0.00046878 # E+rPT2 -154.33520352 0.00044247 # ============ ============================= N_det = 89707 N_states = 1 N_sop = 18245 * State 1 < S^2 > = 2.373583098399710E-011 E = -154.083766376413 Variance = 1.44267547070263 PT norm = 0.243831235533266 PT2 = -0.266385999753866 rPT2 = -0.251437138724908 E+PT2 = -154.350152376167 +/- 4.687782338002869E-004 E+rPT2 = -154.335203515138 +/- 4.424716686018316E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -554.805324788157 Vee = 148.492465328500 Vecp = 0.000000000000000E+000 T = 153.705623276292 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3078 -154.38456220 -0.3574 -154.38620787 -0.3989 -154.38808261 -0.4332 -154.38999491 -0.4606 -154.39150377 -0.4822 -154.39251066 -0.4982 -154.39406365 =========== =================== * Number of unique beta determinants 30033 * Number of unique alpha determinants 30033 .. >>>>> [ RES MEM : 20.987545 GB ] [ VIRT MEM : 27.412796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3767.077536 s ] [ CPU TIME: 261997.882720 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 179418 * Number of threads for diagonalization 72 * Memory(Gb) 0.3751259520649910 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.0837717045 0.000002 0.180E-01 2 -154.1513707817 0.000001 0.962E-03 3 -154.1519793914 0.000000 0.527E-04 4 -154.1520613012 0.000000 0.163E-05 5 -154.1520649268 0.000000 0.699E-07 6 -154.1520650886 0.000000 0.342E-08 7 -154.1520650961 0.000000 0.177E-09 8 -154.1520650964 0.000000 0.928E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 21.118145 GB ] [ VIRT MEM : 27.610966 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3852.153201 s ] [ CPU TIME: 268071.237555 s ] <<<<< .. .. >>>>> [ RES MEM : 21.046089 GB ] [ VIRT MEM : 27.489864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3852.163436 s ] [ CPU TIME: 268071.973618 s ] <<<<< .. * Energy of state 1 -154.1520650964490 * S^2 of state 1 0.6803347343915373E-11 * Saved determinants 179418 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 20.936852 GB ] [ VIRT MEM : 27.377182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3856.567670 s ] [ CPU TIME: 268171.535313 s ] <<<<< .. * Number of generators 179227 .. >>>>> [ RES MEM : 20.936852 GB ] [ VIRT MEM : 27.377182 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3856.568371 s ] [ CPU TIME: 268171.586753 s ] <<<<< .. * Number of selectors 179227 * Number of comb teeth 100 * pt2_n_tasks_max 18 * PT2 Energy denominator -154.1520650964490 .. >>>>> [ RES MEM : 20.998676 GB ] [ VIRT MEM : 27.439064 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3856.687674 s ] [ CPU TIME: 268180.153852 s ] <<<<< .. * Number of generators 179227 .. >>>>> [ RES MEM : 20.998676 GB ] [ VIRT MEM : 27.439064 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3856.688357 s ] [ CPU TIME: 268180.203845 s ] <<<<< .. * Number of selectors 179227 * Number of comb teeth 100 * pt2_n_tasks_max 18 * Number of tasks 296324 * Number of fragmented tasks 31911 * Number of threads for PT2 72 * Memory (Gb) 4.310673729665577 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3542739785 0.188E-02 1.1874411112 0.0411157116 726.5042 7 -154.3540194608 0.122E-02 1.1878100412 0.0409838816 835.8066 9 -154.3542606599 0.993E-03 1.1911259672 0.0409652316 861.3163 10 -154.3542662302 0.885E-03 1.1908134517 0.0409635266 875.4191 11 -154.3542351306 0.797E-03 1.1900112887 0.0409680831 879.7371 12 -154.3542126324 0.726E-03 1.1898278687 0.0409691129 974.6831 13 -154.3540415993 0.689E-03 1.1879723075 0.0409601247 1072.0462 14 -154.3541790594 0.652E-03 1.1885655285 0.0410044721 1373.4088 22 -154.3538905851 0.491E-03 1.1858268584 0.0409635703 1480.6021 25 -154.3540518894 0.452E-03 1.1871235584 0.0409860119 1554.0121 26 -154.3541304846 0.441E-03 1.1874593485 0.0410068630 1559.2881 27 -154.3540598128 0.430E-03 1.1868401313 0.0409991953 1856.0671 33 -154.3542671042 0.387E-03 1.1876472507 0.0410503430 1974.1211 34 -154.3543009301 0.377E-03 1.1876115621 0.0410635374 2042.0623 37 -154.3543216876 0.378E-03 1.1873908990 0.0410757124 2128.1250 38 -154.3542222165 0.350E-03 1.1869075162 0.0410574524 2190.7817 ========== ================= =========== =============== =============== ================= n_d = 179418 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.516777 GB ] [ VIRT MEM : 29.453777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6048.444676 s ] [ CPU TIME: 425425.317563 s ] <<<<< .. * Number of generators 179227 .. >>>>> [ RES MEM : 23.516777 GB ] [ VIRT MEM : 29.453777 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6048.445438 s ] [ CPU TIME: 425425.373158 s ] <<<<< .. * Number of selectors 179227 * Number of comb teeth 100 * pt2_n_tasks_max 18 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7016445228978071 Summary at N_det = 179418 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.15206510 # PT2 -0.20215712 0.00034976 # rPT2 -0.19418440 0.00033597 # # E+PT2 -154.35422222 0.00034976 # E+rPT2 -154.34624950 0.00033597 # ============ ============================= N_det = 179418 N_states = 1 N_sop = 35623 * State 1 < S^2 > = 6.803347343915373E-012 E = -154.152065096449 Variance = 1.18690751615575 PT norm = 0.202626386318317 PT2 = -0.202157120014817 rPT2 = -0.194184403120576 E+PT2 = -154.354222216464 +/- 3.497638813022065E-004 E+rPT2 = -154.346249499570 +/- 3.359698165408517E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -554.946368106779 Vee = 148.471215487129 Vecp = 0.000000000000000E+000 T = 153.799617716249 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2514 -154.38371422 -0.3078 -154.38406990 -0.3574 -154.38503025 -0.3989 -154.38630455 -0.4332 -154.38770375 -0.4606 -154.38890703 -0.4822 -154.38979524 =========== =================== * Number of unique beta determinants 57926 * Number of unique alpha determinants 57926 .. >>>>> [ RES MEM : 23.549870 GB ] [ VIRT MEM : 29.483768 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6089.816794 s ] [ CPU TIME: 428294.544790 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 358842 * Number of threads for diagonalization 72 * Memory(Gb) 0.7403678260743618 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.1520656062 0.000000 0.137E-01 2 -154.2111824559 0.000001 0.678E-03 3 -154.2116702642 0.000000 0.404E-04 4 -154.2117355862 0.000000 0.111E-05 5 -154.2117381638 0.000000 0.519E-07 6 -154.2117382917 0.000000 0.243E-08 7 -154.2117382974 0.000000 0.109E-09 8 -154.2117382976 0.000000 0.557E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 23.796478 GB ] [ VIRT MEM : 29.872005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6421.550440 s ] [ CPU TIME: 451260.178940 s ] <<<<< .. .. >>>>> [ RES MEM : 23.491795 GB ] [ VIRT MEM : 29.470139 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6421.590016 s ] [ CPU TIME: 451262.721721 s ] <<<<< .. * Energy of state 1 -154.2117382976223 * S^2 of state 1 0.2936250704094780E-11 * Saved determinants 358842 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.329666 GB ] [ VIRT MEM : 29.306480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6430.371973 s ] [ CPU TIME: 451430.711251 s ] <<<<< .. * Number of generators 358367 .. >>>>> [ RES MEM : 23.329666 GB ] [ VIRT MEM : 29.306480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6430.373088 s ] [ CPU TIME: 451430.790855 s ] <<<<< .. * Number of selectors 358367 * Number of comb teeth 100 * pt2_n_tasks_max 36 * PT2 Energy denominator -154.2117382976223 .. >>>>> [ RES MEM : 23.484043 GB ] [ VIRT MEM : 29.459488 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6430.658533 s ] [ CPU TIME: 451451.005519 s ] <<<<< .. * Number of generators 358367 .. >>>>> [ RES MEM : 23.484043 GB ] [ VIRT MEM : 29.459488 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6430.659630 s ] [ CPU TIME: 451451.084782 s ] <<<<< .. * Number of selectors 358367 * Number of comb teeth 100 * pt2_n_tasks_max 36 * Number of tasks 660257 * Number of fragmented tasks 48486 * Number of threads for PT2 72 * Memory (Gb) 8.580620706416667 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3577278651 0.190E-02 0.9258279820 0.0269763481 1212.9009 6 -154.3588504461 0.104E-02 0.9331115838 0.0272215916 1290.3494 7 -154.3584042697 0.987E-03 0.9311974813 0.0271132606 1343.2756 10 -154.3589376371 0.780E-03 0.9314754119 0.0273148128 1479.2728 11 -154.3588066655 0.786E-03 0.9305800362 0.0272989141 1561.5168 12 -154.3587171827 0.722E-03 0.9292765664 0.0273033472 1754.2178 13 -154.3585268432 0.690E-03 0.9268985178 0.0273047300 1821.3427 14 -154.3586047409 0.643E-03 0.9268729921 0.0273337410 2100.5375 16 -154.3591062816 0.659E-03 0.9295541781 0.0274511988 2245.1447 19 -154.3594599350 0.631E-03 0.9330523757 0.0274702771 2316.4957 20 -154.3594760440 0.598E-03 0.9327970232 0.0274849211 2332.7446 22 -154.3595394218 0.543E-03 0.9335312686 0.0274857608 2528.1798 24 -154.3594963362 0.500E-03 0.9334028271 0.0274699534 2600.1987 25 -154.3595656218 0.484E-03 0.9335968981 0.0274872889 3129.1616 28 -154.3591950676 0.429E-03 0.9320100341 0.0274116029 3288.2607 31 -154.3591876871 0.404E-03 0.9320164790 0.0274192374 3420.4266 37 -154.3590004578 0.352E-03 0.9294700789 0.0274217123 3505.2316 38 -154.3589795055 0.343E-03 0.9295673695 0.0274117036 3639.9676 40 -154.3591409697 0.345E-03 0.9306818865 0.0274376415 3701.3796 41 -154.3592163000 0.345E-03 0.9311430578 0.0274539528 4239.5810 47 -154.3593251671 0.313E-03 0.9321412072 0.0274720695 4316.4976 50 -154.3594027553 0.301E-03 0.9326703284 0.0274858280 4379.2747 51 -154.3594920706 0.308E-03 0.9337022021 0.0274944941 4603.1936 54 -154.3594247237 0.313E-03 0.9335404879 0.0274774049 4621.6918 55 -154.3594331316 0.307E-03 0.9335621271 0.0274790710 4644.0476 58 -154.3593700871 0.294E-03 0.9333337652 0.0274633283 4841.4186 59 -154.3593872608 0.289E-03 0.9334385169 0.0274687674 4843.6976 61 -154.3593633298 0.299E-03 0.9333316472 0.0274641224 4903.1132 62 -154.3593168262 0.298E-03 0.9328913500 0.0274584840 4968.0635 63 -154.3592927747 0.294E-03 0.9326469797 0.0274548344 5032.2170 64 -154.3592982920 0.300E-03 0.9328305473 0.0274526928 5045.6551 ========== ================= =========== =============== =============== ================= n_d = 358842 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.631054 GB ] [ VIRT MEM : 30.603645 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11637.265184 s ] [ CPU TIME: 825016.916921 s ] <<<<< .. * Number of generators 358367 .. >>>>> [ RES MEM : 25.631054 GB ] [ VIRT MEM : 30.603645 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11637.266282 s ] [ CPU TIME: 825016.995188 s ] <<<<< .. * Number of selectors 358367 * Number of comb teeth 100 * pt2_n_tasks_max 36 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7823832536961625 Summary at N_det = 358842 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.21173830 # PT2 -0.14755999 0.00030039 # rPT2 -0.14361731 0.00029237 # # E+PT2 -154.35929829 0.00030039 # E+rPT2 -154.35535561 0.00029237 # ============ ============================= N_det = 358842 N_states = 1 N_sop = 70013 * State 1 < S^2 > = 2.936250704094780E-012 E = -154.211738297622 Variance = 0.932830547296481 PT norm = 0.165688541454334 PT2 = -0.147559994403932 rPT2 = -0.143617312448924 E+PT2 = -154.359298292026 +/- 3.003919787290150E-004 E+rPT2 = -154.355355610071 +/- 2.923657515747775E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.072850723049 Vee = 148.455248316130 Vecp = 0.000000000000000E+000 T = 153.882394302345 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1942 -154.38121818 -0.2514 -154.38233945 -0.3078 -154.38296243 -0.3574 -154.38376749 -0.3989 -154.38475677 -0.4332 -154.38584353 -0.4606 -154.38681572 =========== =================== * Number of unique beta determinants 114658 * Number of unique alpha determinants 114658 .. >>>>> [ RES MEM : 25.980194 GB ] [ VIRT MEM : 30.983410 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11801.132356 s ] [ CPU TIME: 836111.076733 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 717690 * Number of threads for diagonalization 72 * Memory(Gb) 1.475168626755476 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.2117383539 0.000000 0.815E-02 2 -154.2510490319 0.000001 0.252E-03 3 -154.2513020093 0.000000 0.291E-04 4 -154.2513373172 0.000000 0.561E-06 5 -154.2513385467 0.000000 0.310E-07 6 -154.2513386145 0.000000 0.179E-08 7 -154.2513386186 0.000000 0.788E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 26.639973 GB ] [ VIRT MEM : 31.867203 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12931.372935 s ] [ CPU TIME: 912447.789084 s ] <<<<< .. .. >>>>> [ RES MEM : 26.062656 GB ] [ VIRT MEM : 31.063969 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12931.447426 s ] [ CPU TIME: 912452.999830 s ] <<<<< .. * Energy of state 1 -154.2513386186224 * S^2 of state 1 0.2873648258979800E-11 * Saved determinants 717690 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 25.937675 GB ] [ VIRT MEM : 30.935040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12948.406034 s ] [ CPU TIME: 912734.712599 s ] <<<<< .. * Number of generators 715974 .. >>>>> [ RES MEM : 25.937675 GB ] [ VIRT MEM : 30.935040 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12948.408000 s ] [ CPU TIME: 912734.852477 s ] <<<<< .. * Number of selectors 715974 * Number of comb teeth 100 * pt2_n_tasks_max 72 * PT2 Energy denominator -154.2513386186224 .. >>>>> [ RES MEM : 26.242027 GB ] [ VIRT MEM : 31.240643 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12948.975375 s ] [ CPU TIME: 912773.742135 s ] <<<<< .. * Number of generators 715974 .. >>>>> [ RES MEM : 26.242027 GB ] [ VIRT MEM : 31.240643 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12948.977288 s ] [ CPU TIME: 912773.878404 s ] <<<<< .. * Number of selectors 715974 * Number of comb teeth 100 * pt2_n_tasks_max 72 * Number of tasks 1307620 * Number of fragmented tasks 63410 * Number of threads for PT2 72 * Memory (Gb) 17.12049643315375 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3620424884 0.280E-02 0.7373480082 0.0192497249 1922.2246 6 -154.3612363393 0.142E-02 0.7293649961 0.0191447776 2106.5942 7 -154.3610468234 0.120E-02 0.7291066624 0.0191085903 2173.6333 9 -154.3613192384 0.975E-03 0.7300351717 0.0191653074 2675.2052 11 -154.3615949822 0.827E-03 0.7302522900 0.0192436993 2798.9712 12 -154.3619733546 0.819E-03 0.7334335955 0.0192985697 3228.9103 13 -154.3618089810 0.771E-03 0.7328668482 0.0192537221 3250.8192 14 -154.3617035957 0.720E-03 0.7320203273 0.0192398653 3317.4593 15 -154.3618924252 0.697E-03 0.7329488321 0.0192793058 3457.2056 18 -154.3616876909 0.665E-03 0.7321445854 0.0192329095 3608.0052 19 -154.3617997553 0.636E-03 0.7332673421 0.0192499462 4072.7573 22 -154.3623774210 0.648E-03 0.7368725365 0.0193521965 4206.3292 23 -154.3624724842 0.626E-03 0.7377380143 0.0193601829 4349.2302 24 -154.3624417018 0.600E-03 0.7370708831 0.0193650607 4372.2263 25 -154.3624308322 0.576E-03 0.7369815229 0.0193607050 4421.9912 26 -154.3625257452 0.561E-03 0.7380173352 0.0193644993 4543.8222 27 -154.3625625401 0.518E-03 0.7378752193 0.0193735842 4695.6763 28 -154.3625780345 0.499E-03 0.7376750359 0.0193811936 4735.1026 29 -154.3626475509 0.487E-03 0.7384082927 0.0193850220 5042.9072 30 -154.3627159830 0.475E-03 0.7389477077 0.0193977541 5419.5023 32 -154.3626894522 0.448E-03 0.7384881608 0.0193962743 5895.2622 33 -154.3626360625 0.438E-03 0.7381186217 0.0193869885 6987.3485 47 -154.3627974172 0.353E-03 0.7379250883 0.0194503668 7282.9692 49 -154.3627021396 0.325E-03 0.7370919951 0.0194499624 7403.9021 50 -154.3626356419 0.325E-03 0.7366533823 0.0194379725 7730.7675 53 -154.3625925005 0.322E-03 0.7364153312 0.0194278640 8609.3601 65 -154.3627205957 0.285E-03 0.7373265258 0.0194511463 8683.2152 67 -154.3627532242 0.277E-03 0.7375081735 0.0194594821 8908.9316 68 -154.3627198013 0.275E-03 0.7372051092 0.0194557515 8973.7104 69 -154.3627512024 0.273E-03 0.7375754439 0.0194576465 10545.4227 81 -154.3626830114 0.272E-03 0.7370333691 0.0194444054 10971.0692 84 -154.3627572077 0.275E-03 0.7373184136 0.0194620255 11786.7434 91 -154.3627862397 0.266E-03 0.7371553278 0.0194765582 12137.5712 97 -154.3628369030 0.237E-03 0.7373644328 0.0194903365 12598.2823 110 -154.3628062431 0.219E-03 0.7372878176 0.0194832167 12616.4052 111 -154.3627739739 0.219E-03 0.7370132339 0.0194794445 12621.3242 113 -154.3628015928 0.214E-03 0.7376794423 0.0194689600 12718.5407 115 -154.3627948320 0.210E-03 0.7374472572 0.0194719440 12807.6255 ========== ================= =========== =============== =============== ================= n_d = 717690 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 24.163540 GB ] [ VIRT MEM : 28.987728 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25760.984844 s ] [ CPU TIME: 1832005.186971 s ] <<<<< .. * Number of generators 715974 .. >>>>> [ RES MEM : 24.163540 GB ] [ VIRT MEM : 28.987728 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25760.986758 s ] [ CPU TIME: 1832005.323141 s ] <<<<< .. * Number of selectors 715974 * Number of comb teeth 100 * pt2_n_tasks_max 72 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8356571221914891 Summary at N_det = 717690 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.25133862 # PT2 -0.11146156 0.00020750 # rPT2 -0.10933251 0.00020353 # # E+PT2 -154.36280018 0.00020750 # E+rPT2 -154.36067113 0.00020353 # ============ ============================= N_det = 717690 N_states = 1 N_sop = 136635 * State 1 < S^2 > = 2.873648258979800E-012 E = -154.251338618622 Variance = 0.737442901708478 PT norm = 0.139546296920953 PT2 = -0.111461562022288 rPT2 = -0.109332511549403 E+PT2 = -154.362800180645 +/- 2.074968625944470E-004 E+rPT2 = -154.360671130172 +/- 2.035334218762869E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.174734112235 Vee = 148.452298732035 Vecp = 0.000000000000000E+000 T = 153.947626954626 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1436 -154.37762206 -0.1942 -154.37953765 -0.2514 -154.38082637 -0.3078 -154.38161740 -0.3574 -154.38240545 -0.3989 -154.38327338 -0.4332 -154.38419346 =========== =================== * Number of unique beta determinants 226111 * Number of unique alpha determinants 226111 .. >>>>> [ RES MEM : 24.418961 GB ] [ VIRT MEM : 29.556107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 26170.669085 s ] [ CPU TIME: 1859344.631178 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1435389 * Number of threads for diagonalization 72 * Memory(Gb) 2.935597047209740 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.2513386491 0.000000 0.290E-02 2 -154.2654028761 0.000000 0.842E-04 3 -154.2655478619 0.000000 0.653E-05 4 -154.2655647958 0.000000 0.912E-06 5 -154.2655664306 0.000000 0.368E-07 6 -154.2655665152 0.000000 0.296E-08 7 -154.2655665214 0.000000 0.203E-09 8 -154.2655665218 0.000000 0.117E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 25.803696 GB ] [ VIRT MEM : 31.322735 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29400.239902 s ] [ CPU TIME: 2074356.875538 s ] <<<<< .. .. >>>>> [ RES MEM : 24.584694 GB ] [ VIRT MEM : 29.717255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29400.380732 s ] [ CPU TIME: 2074361.940304 s ] <<<<< .. * Energy of state 1 -154.2655665218461 * S^2 of state 1 0.2021473585207673E-10 * Saved determinants 1435389 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 23.880867 GB ] [ VIRT MEM : 28.837036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29433.138677 s ] [ CPU TIME: 2074855.737226 s ] <<<<< .. * Number of generators 1419153 .. >>>>> [ RES MEM : 23.880867 GB ] [ VIRT MEM : 28.837036 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29433.142081 s ] [ CPU TIME: 2074855.982293 s ] <<<<< .. * Number of selectors 1419153 * Number of comb teeth 100 * pt2_n_tasks_max 142 * PT2 Energy denominator -154.2655665218461 .. >>>>> [ RES MEM : 24.363697 GB ] [ VIRT MEM : 29.322647 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29434.263783 s ] [ CPU TIME: 2074916.640075 s ] <<<<< .. * Number of generators 1419153 .. >>>>> [ RES MEM : 24.363697 GB ] [ VIRT MEM : 29.322647 GB ] <<<<< .. .. >>>>> [ WALL TIME: 29434.267249 s ] [ CPU TIME: 2074916.889466 s ] <<<<< .. * Number of selectors 1419153 * Number of comb teeth 100 * pt2_n_tasks_max 142 * Number of tasks 2424576 * Number of fragmented tasks 69587 * Number of threads for PT2 72 * Memory (Gb) 34.19991969432682 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3650378358 0.707E-03 0.6645025393 0.0169897354 4955.5220 11 -154.3651566747 0.613E-03 0.6718468952 0.0168599943 5055.2709 12 -154.3651131790 0.560E-03 0.6713187392 0.0168671556 5199.4112 13 -154.3649479497 0.541E-03 0.6701351569 0.0168384350 7119.9771 20 -154.3642034516 0.571E-03 0.6658370130 0.0166886150 7932.3638 25 -154.3641889615 0.475E-03 0.6675060680 0.0166634940 9184.9228 30 -154.3645541961 0.438E-03 0.6706454130 0.0167206902 10042.9529 33 -154.3646359464 0.401E-03 0.6715624854 0.0167281098 10897.4819 43 -154.3645936142 0.347E-03 0.6703304321 0.0167440220 11157.6029 44 -154.3645363947 0.344E-03 0.6698197351 0.0167369122 12763.6308 50 -154.3647166353 0.310E-03 0.6711778319 0.0167659543 13995.7100 61 -154.3646592141 0.296E-03 0.6712999446 0.0167476551 15514.3499 76 -154.3647198363 0.261E-03 0.6721032629 0.0167521734 16252.5168 80 -154.3648359153 0.264E-03 0.6727349228 0.0167724295 16574.0209 81 -154.3648457051 0.261E-03 0.6730337687 0.0167699581 18323.3248 82 -154.3648280156 0.258E-03 0.6728485056 0.0167670719 18942.1569 89 -154.3648873548 0.248E-03 0.6730293604 0.0167790380 19097.4599 103 -154.3648402399 0.209E-03 0.6726435698 0.0167750069 19325.6849 104 -154.3648893638 0.212E-03 0.6729068204 0.0167846097 19402.4174 105 -154.3649235965 0.213E-03 0.6730487357 0.0167911648 20024.6417 107 -154.3649094735 0.210E-03 0.6729974119 0.0167887576 20958.9569 115 -154.3647635325 0.189E-03 0.6723104994 0.0167595875 21959.8829 116 -154.3647348222 0.189E-03 0.6721365858 0.0167542185 21968.6546 120 -154.3646919766 0.186E-03 0.6715475307 0.0167536905 22026.3164 124 -154.3647294725 0.184E-03 0.6717563860 0.0167603766 22121.5588 125 -154.3647323133 0.183E-03 0.6716059021 0.0167646489 22425.8748 126 -154.3647687278 0.185E-03 0.6719246811 0.0167696197 22497.4482 ========== ================= =========== =============== =============== ================= n_d = 1435389 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 29.668827 GB ] [ VIRT MEM : 34.395744 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51940.081395 s ] [ CPU TIME: 3689055.923411 s ] <<<<< .. * Number of generators 1419153 .. >>>>> [ RES MEM : 29.668827 GB ] [ VIRT MEM : 34.395744 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51940.084831 s ] [ CPU TIME: 3689056.167160 s ] <<<<< .. * Number of selectors 1419153 * Number of comb teeth 100 * pt2_n_tasks_max 142 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8538440593417151 Summary at N_det = 1435389 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.26556652 # PT2 -0.09923482 0.00017813 # rPT2 -0.09759765 0.00017519 # # E+PT2 -154.36480134 0.00017813 # E+rPT2 -154.36316417 0.00017519 # ============ ============================= N_det = 1435389 N_states = 1 N_sop = 228670 * State 1 < S^2 > = 2.021473585207673E-011 E = -154.265566521846 Variance = 0.672124695865934 PT norm = 0.129517181816000 PT2 = -9.923481760264356E-002 rPT2 = -9.759764632716957E-002 E+PT2 = -154.364801339449 +/- 1.781296234948984E-004 E+rPT2 = -154.363164168173 +/- 1.751908494845044E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.205541469011 Vee = 148.446484284513 Vecp = 0.000000000000000E+000 T = 153.970020855700 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1093 -154.38389850 -0.1436 -154.37917168 -0.1942 -154.37987945 -0.2514 -154.38075962 -0.3078 -154.38138622 -0.3574 -154.38203612 -0.3989 -154.38275863 =========== =================== * Number of unique beta determinants 396489 * Number of unique alpha determinants 396489 .. >>>>> [ RES MEM : 30.159206 GB ] [ VIRT MEM : 35.579845 GB ] <<<<< .. .. >>>>> [ WALL TIME: 52807.831994 s ] [ CPU TIME: 3746588.308653 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2870783 * Number of threads for diagonalization 72 * Memory(Gb) 5.616738073527813 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.2655665232 0.000000 0.121E-02 2 -154.2709522262 0.000000 0.145E-03 3 -154.2711149222 0.000000 0.299E-04 4 -154.2711643984 0.000000 0.717E-05 5 -154.2711769220 0.000000 0.243E-06 6 -154.2711776666 0.000000 0.215E-07 7 -154.2711777180 0.000000 0.148E-08 8 -154.2711777213 0.000000 0.122E-09 9 -154.2711777215 0.000000 0.111E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 33.444809 GB ] [ VIRT MEM : 39.508724 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60584.673706 s ] [ CPU TIME: 4262198.713311 s ] <<<<< .. .. >>>>> [ RES MEM : 30.878143 GB ] [ VIRT MEM : 36.299240 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60584.984357 s ] [ CPU TIME: 4262205.611425 s ] <<<<< .. * Energy of state 1 -154.2711777215427 * S^2 of state 1 0.6485850157132913E-10 * Saved determinants 2870783 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 29.565292 GB ] [ VIRT MEM : 34.467850 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60653.426732 s ] [ CPU TIME: 4263190.635611 s ] <<<<< .. * Number of generators 2822295 .. >>>>> [ RES MEM : 29.565292 GB ] [ VIRT MEM : 34.467850 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60653.433194 s ] [ CPU TIME: 4263191.100452 s ] <<<<< .. * Number of selectors 2822295 * Number of comb teeth 100 * pt2_n_tasks_max 283 * PT2 Energy denominator -154.2711777215427 .. >>>>> [ RES MEM : 30.625069 GB ] [ VIRT MEM : 35.533314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60655.977804 s ] [ CPU TIME: 4263302.975630 s ] <<<<< .. * Number of generators 2822295 .. >>>>> [ RES MEM : 30.625069 GB ] [ VIRT MEM : 35.533314 GB ] <<<<< .. .. >>>>> [ WALL TIME: 60655.984232 s ] [ CPU TIME: 4263303.437902 s ] <<<<< .. * Number of selectors 2822295 * Number of comb teeth 100 * pt2_n_tasks_max 283 * Number of tasks 4542342 * Number of fragmented tasks 72377 * Number of threads for PT2 72 * Memory (Gb) 68.35862082485110 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3682223152 0.200E-02 0.6683656324 0.0160256748 4077.7131 4 -154.3671085876 0.181E-02 0.6594692180 0.0158437538 4537.7044 5 -154.3667041386 0.143E-02 0.6529216416 0.0158562179 4768.4033 6 -154.3676507132 0.153E-02 0.6571653165 0.0160613181 7679.0976 13 -154.3665992043 0.100E-02 0.6523867834 0.0158564548 8118.7058 14 -154.3671301430 0.107E-02 0.6571084713 0.0159263386 8743.3922 15 -154.3673146891 0.101E-02 0.6585034301 0.0159516873 10077.6606 19 -154.3670254262 0.838E-03 0.6563763953 0.0159073108 11107.0134 23 -154.3673284398 0.785E-03 0.6593458964 0.0159451404 12153.4291 27 -154.3670606426 0.684E-03 0.6567260466 0.0159171204 12421.3773 29 -154.3669958514 0.615E-03 0.6568472670 0.0158974710 13935.2352 33 -154.3667593230 0.552E-03 0.6535997225 0.0159021936 14296.8612 34 -154.3668485757 0.543E-03 0.6548024765 0.0159050317 14320.2892 35 -154.3669956616 0.547E-03 0.6565792913 0.0159198804 14501.3197 36 -154.3668837796 0.544E-03 0.6556949823 0.0159023078 14735.9492 37 -154.3669902796 0.539E-03 0.6562025789 0.0159245986 14948.8784 38 -154.3668570205 0.523E-03 0.6559174520 0.0158880559 15618.7905 39 -154.3668173437 0.511E-03 0.6554566142 0.0158844206 16930.1241 43 -154.3665981236 0.500E-03 0.6535071013 0.0158556619 18846.4851 49 -154.3666030878 0.478E-03 0.6532926232 0.0158712353 20049.6502 52 -154.3667351132 0.456E-03 0.6545377175 0.0158873925 21989.3941 68 -154.3668975369 0.413E-03 0.6553577715 0.0159220629 23157.3203 71 -154.3669129060 0.399E-03 0.6553943840 0.0159267654 25246.6413 85 -154.3669938375 0.362E-03 0.6562892605 0.0159312576 25693.9741 87 -154.3670007911 0.354E-03 0.6562636617 0.0159337275 26188.9571 88 -154.3669952805 0.350E-03 0.6561894228 0.0159321735 26988.4511 92 -154.3670534298 0.329E-03 0.6566753695 0.0159403071 27441.7653 96 -154.3670471889 0.318E-03 0.6566207441 0.0159384280 27640.5442 97 -154.3670364834 0.315E-03 0.6566285944 0.0159349432 27782.2273 100 -154.3670095653 0.313E-03 0.6563624805 0.0159331719 28202.2423 101 -154.3670576739 0.314E-03 0.6568271401 0.0159379676 28217.3392 103 -154.3670212679 0.309E-03 0.6565234631 0.0159326302 30520.8297 105 -154.3670206593 0.303E-03 0.6566594790 0.0159302191 30577.3062 112 -154.3669931887 0.286E-03 0.6565266162 0.0159234166 31254.1922 120 -154.3669371039 0.270E-03 0.6562102164 0.0159115170 31577.1322 121 -154.3669993848 0.275E-03 0.6567040098 0.0159207903 31618.7702 122 -154.3670185254 0.273E-03 0.6567290284 0.0159255131 32886.9382 123 -154.3670315582 0.271E-03 0.6568042680 0.0159286025 34610.6881 126 -154.3670531619 0.269E-03 0.6570337762 0.0159313996 35767.2774 143 -154.3669414187 0.241E-03 0.6561731100 0.0159172901 35775.2022 144 -154.3669317318 0.239E-03 0.6560917854 0.0159165220 36004.6453 146 -154.3669117123 0.237E-03 0.6557826209 0.0159156224 36393.0265 147 -154.3669153340 0.235E-03 0.6558211583 0.0159156848 36748.0353 149 -154.3669291297 0.231E-03 0.6558666220 0.0159196054 37329.1213 152 -154.3669238140 0.228E-03 0.6560758691 0.0159138482 37438.6250 153 -154.3669598455 0.229E-03 0.6563655874 0.0159186956 39701.5431 167 -154.3669253561 0.216E-03 0.6559521760 0.0159163043 40049.8985 170 -154.3668415965 0.192E-03 0.6553382907 0.0159037735 40521.8791 171 -154.3668337023 0.191E-03 0.6552468454 0.0159029950 41028.8273 172 -154.3668226636 0.190E-03 0.6550863026 0.0159030920 41044.1169 174 -154.3668328206 0.189E-03 0.6552189247 0.0159035703 41115.9076 175 -154.3668221480 0.188E-03 0.6551696689 0.0159007436 41211.7316 176 -154.3668066357 0.187E-03 0.6550497276 0.0158984706 41780.6133 ========== ================= =========== =============== =============== ================= n_d = 2870783 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 41.586643 GB ] [ VIRT MEM : 46.241550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 102453.029739 s ] [ CPU TIME: 7259430.257642 s ] <<<<< .. * Number of generators 2822295 .. >>>>> [ RES MEM : 41.586643 GB ] [ VIRT MEM : 46.241550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 102453.035969 s ] [ CPU TIME: 7259430.263800 s ] <<<<< .. * Number of selectors 2822295 * Number of comb teeth 100 * pt2_n_tasks_max 283 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8594796385046710 Summary at N_det = 2870783 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.27117772 # PT2 -0.09563320 0.00018386 # rPT2 -0.09413654 0.00018098 # # E+PT2 -154.36681092 0.00018386 # E+rPT2 -154.36531426 0.00018098 # ============ ============================= N_det = 2870783 N_states = 1 N_sop = 353366 * State 1 < S^2 > = 6.485850157132913E-011 E = -154.271177721543 Variance = 0.655108953601177 PT norm = 0.126090246594826 PT2 = -9.563319625897886E-002 rPT2 = -9.413654287105226E-002 E+PT2 = -154.366810917802 +/- 1.838565665236109E-004 E+rPT2 = -154.365314264414 +/- 1.809792230493330E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.213600219886 Vee = 148.439680458145 Vecp = 0.000000000000000E+000 T = 153.979272233246 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0976 -154.42379348 -0.1093 -154.39133004 -0.1436 -154.38185629 -0.1942 -154.38125077 -0.2514 -154.38160878 -0.3078 -154.38197666 -0.3574 -154.38244804 =========== =================== * Number of unique beta determinants 687055 * Number of unique alpha determinants 687055 .. >>>>> [ RES MEM : 44.198082 GB ] [ VIRT MEM : 50.457508 GB ] <<<<< .. .. >>>>> [ WALL TIME: 104707.567796 s ] [ CPU TIME: 7409504.183677 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5741582 * Number of threads for diagonalization 72 * Memory(Gb) 10.74999362230301 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.2711777226 0.000000 0.880E-03 2 -154.2749529775 0.000000 0.126E-03 3 -154.2750859767 0.000000 0.284E-04 4 -154.2751380810 0.000000 0.741E-05 5 -154.2751544004 0.000000 0.442E-06 6 -154.2751559439 0.000000 0.726E-07 7 -154.2751560978 0.000000 0.676E-08 8 -154.2751561125 0.000000 0.771E-09 9 -154.2751561142 0.000000 0.857E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 49.261696 GB ] [ VIRT MEM : 56.804115 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124919.153982 s ] [ CPU TIME: 8753104.587274 s ] <<<<< .. .. >>>>> [ RES MEM : 43.957256 GB ] [ VIRT MEM : 50.215233 GB ] <<<<< .. .. >>>>> [ WALL TIME: 124919.829701 s ] [ CPU TIME: 8753111.165293 s ] <<<<< .. * Energy of state 1 -154.2751561141601 * S^2 of state 1 0.6444312424504365E-09 * Saved determinants 5741582 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 42.620724 GB ] [ VIRT MEM : 47.386337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125050.461000 s ] [ CPU TIME: 8754872.104031 s ] <<<<< .. * Number of generators 5610594 .. >>>>> [ RES MEM : 42.620724 GB ] [ VIRT MEM : 47.386337 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125050.473957 s ] [ CPU TIME: 8754873.009394 s ] <<<<< .. * Number of selectors 5610594 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.2751561141601 .. >>>>> [ RES MEM : 44.531734 GB ] [ VIRT MEM : 49.305283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125056.739666 s ] [ CPU TIME: 8755125.017636 s ] <<<<< .. * Number of generators 5610594 .. >>>>> [ RES MEM : 44.531734 GB ] [ VIRT MEM : 49.305283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 125056.751949 s ] [ CPU TIME: 8755125.029834 s ] <<<<< .. * Number of selectors 5610594 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 7790763 * Number of fragmented tasks 74218 * Number of threads for PT2 66 * Memory (Gb) 125.3711362271756 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3665185437 0.184E-02 0.6327821750 0.0149550495 5577.7359 4 -154.3676025670 0.171E-02 0.6373239512 0.0151977483 7133.7125 5 -154.3676446866 0.128E-02 0.6391485449 0.0151722526 7292.4483 6 -154.3672649396 0.110E-02 0.6368494943 0.0150873822 7707.4053 7 -154.3678903798 0.113E-02 0.6409538154 0.0151829210 9377.3445 9 -154.3674324805 0.106E-02 0.6353734724 0.0151689652 9547.7525 10 -154.3672176091 0.969E-03 0.6344636996 0.0151231982 10033.4636 11 -154.3670214368 0.897E-03 0.6353600641 0.0150432786 10235.9797 12 -154.3674488098 0.974E-03 0.6379840280 0.0151277296 11839.6920 14 -154.3675997779 0.836E-03 0.6392504291 0.0151481214 12495.2548 15 -154.3676791901 0.781E-03 0.6397129202 0.0151658539 12615.2515 17 -154.3674775056 0.703E-03 0.6383224759 0.0151335690 13584.4770 18 -154.3676507082 0.695E-03 0.6396067413 0.0151552767 13945.0852 19 -154.3677825008 0.670E-03 0.6414765358 0.0151607872 14135.9485 20 -154.3676153845 0.658E-03 0.6404910642 0.0151318842 14762.0205 22 -154.3678047002 0.618E-03 0.6421620912 0.0151547173 16841.2853 26 -154.3678754799 0.494E-03 0.6430078707 0.0151572504 18665.4761 27 -154.3679179391 0.477E-03 0.6430907360 0.0151693631 19255.6053 31 -154.3680935889 0.426E-03 0.6443135566 0.0152058398 20067.8506 32 -154.3682296458 0.435E-03 0.6452822141 0.0152305807 20764.3338 33 -154.3683968691 0.454E-03 0.6474395949 0.0152413996 21094.9823 34 -154.3683480888 0.443E-03 0.6470402702 0.0152335851 21182.2891 35 -154.3684683843 0.447E-03 0.6482251301 0.0152465838 21466.6328 36 -154.3685141193 0.439E-03 0.6483576771 0.0152571333 22315.9353 38 -154.3684998667 0.416E-03 0.6481108808 0.0152604931 22919.4353 39 -154.3686936273 0.449E-03 0.6492579577 0.0152941826 25718.7887 43 -154.3687677801 0.417E-03 0.6489844451 0.0153208066 26671.1492 48 -154.3688654845 0.395E-03 0.6505997141 0.0153316166 27772.2080 50 -154.3688385515 0.384E-03 0.6504938337 0.0153264315 28611.5550 53 -154.3688371320 0.364E-03 0.6500559661 0.0153326183 28743.9672 54 -154.3688178736 0.358E-03 0.6498014897 0.0153318599 29509.5593 55 -154.3688187169 0.351E-03 0.6497315762 0.0153317760 30215.6831 58 -154.3686679492 0.353E-03 0.6486162880 0.0153067421 30229.0719 59 -154.3686865921 0.348E-03 0.6488081180 0.0153076130 31016.4356 60 -154.3688135231 0.365E-03 0.6498929515 0.0153233018 33481.4112 65 -154.3686750919 0.353E-03 0.6487915647 0.0153055417 33763.3785 71 -154.3688641284 0.335E-03 0.6502601873 0.0153329863 34033.9223 73 -154.3688224636 0.330E-03 0.6498783083 0.0153265464 35631.6272 78 -154.3688997959 0.314E-03 0.6501359557 0.0153470282 35923.7286 80 -154.3689026623 0.307E-03 0.6502082488 0.0153479372 36184.2106 81 -154.3688187542 0.314E-03 0.6496576182 0.0153339909 36441.8454 82 -154.3688464903 0.312E-03 0.6499588705 0.0153364098 37287.0737 84 -154.3688329627 0.305E-03 0.6497541472 0.0153358345 37683.9267 85 -154.3688112994 0.302E-03 0.6495318497 0.0153331838 37727.9758 86 -154.3688440499 0.299E-03 0.6497145052 0.0153393372 38289.6897 87 -154.3687920736 0.300E-03 0.6493771697 0.0153303979 38360.0888 89 -154.3687142384 0.303E-03 0.6487215937 0.0153201296 38945.2853 91 -154.3687440487 0.297E-03 0.6488904001 0.0153248287 39965.0291 93 -154.3687109485 0.292E-03 0.6484488782 0.0153224168 40648.6098 96 -154.3686827413 0.284E-03 0.6481663678 0.0153197242 40924.1359 97 -154.3686560448 0.282E-03 0.6479778613 0.0153159846 40969.1880 98 -154.3686452055 0.279E-03 0.6480933293 0.0153111730 41021.7395 100 -154.3686593822 0.274E-03 0.6480727570 0.0153163416 41507.1386 101 -154.3686290426 0.273E-03 0.6478566245 0.0153118151 41750.1353 103 -154.3686744420 0.256E-03 0.6480696497 0.0153211285 44736.7857 111 -154.3686939587 0.250E-03 0.6482767660 0.0153237440 46505.7812 114 -154.3687419169 0.256E-03 0.6485865358 0.0153325342 47043.9966 123 -154.3685634694 0.241E-03 0.6474306768 0.0153031254 47131.1296 124 -154.3685139536 0.244E-03 0.6470758938 0.0152958064 47606.7628 125 -154.3684935252 0.243E-03 0.6468496614 0.0152940933 47889.1452 126 -154.3684742807 0.242E-03 0.6466708639 0.0152912162 51168.1483 141 -154.3684060661 0.224E-03 0.6457188294 0.0152880677 51876.1106 142 -154.3684123685 0.223E-03 0.6456280178 0.0152917823 51960.4119 143 -154.3683951333 0.222E-03 0.6455165786 0.0152887216 52370.8905 145 -154.3683949253 0.219E-03 0.6454593394 0.0152900116 52738.5936 146 -154.3684051319 0.218E-03 0.6454894644 0.0152917697 53443.9544 149 -154.3684027947 0.214E-03 0.6455105174 0.0152910281 53730.7365 151 -154.3683857234 0.212E-03 0.6453727162 0.0152886100 54280.4394 152 -154.3683727170 0.211E-03 0.6452782543 0.0152867414 54513.5909 153 -154.3683786245 0.209E-03 0.6454217435 0.0152864546 55173.4749 154 -154.3683841984 0.208E-03 0.6455127490 0.0152861295 55534.9066 155 -154.3683712621 0.207E-03 0.6454233055 0.0152846167 56867.7451 161 -154.3683665690 0.203E-03 0.6454698819 0.0152823780 57115.1869 163 -154.3683355787 0.202E-03 0.6452182291 0.0152780493 57439.8318 165 -154.3683632101 0.202E-03 0.6455131765 0.0152794956 57979.1837 167 -154.3683700286 0.199E-03 0.6456044020 0.0152795048 59477.6483 170 -154.3683141837 0.199E-03 0.6450544680 0.0152734900 59532.6346 171 -154.3683260256 0.198E-03 0.6450245252 0.0152777317 59552.5101 172 -154.3683511565 0.198E-03 0.6451643110 0.0152825371 62287.1602 183 -154.3683368644 0.190E-03 0.6449377801 0.0152821973 62404.8095 188 -154.3683102608 0.187E-03 0.6445970443 0.0152808050 62678.4370 189 -154.3683472366 0.183E-03 0.6448669506 0.0152861588 63195.3627 190 -154.3683486644 0.182E-03 0.6449118560 0.0152855396 63459.7392 191 -154.3683479196 0.181E-03 0.6448630160 0.0152862905 63861.9474 ========== ================= =========== =============== =============== ================= n_d = 5741582 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 50.060734 GB ] [ VIRT MEM : 54.870319 GB ] <<<<< .. .. >>>>> [ WALL TIME: 188950.971631 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 5610594 .. >>>>> [ RES MEM : 50.060734 GB ] [ VIRT MEM : 54.870319 GB ] <<<<< .. .. >>>>> [ WALL TIME: 188950.984067 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 5610594 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8633372501927665 Summary at N_det = 5741582 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.27515611 # PT2 -0.09317569 0.00018061 # rPT2 -0.09177296 0.00017789 # # E+PT2 -154.36833181 0.00018061 # E+rPT2 -154.36692907 0.00017789 # ============ ============================= N_det = 5741582 N_states = 1 N_sop = 535883 * State 1 < S^2 > = 6.444312424504365E-010 E = -154.275156114160 Variance = 0.644701029171421 PT norm = 0.123631750249897 PT2 = -9.317569167988102E-002 rPT2 = -9.177295946167024E-002 E+PT2 = -154.368331805840 +/- 1.806083918195340E-004 E+rPT2 = -154.366929073622 +/- 1.778893864060309E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.218923932599 Vee = 148.433691965929 Vecp = 0.000000000000000E+000 T = 153.986606045558 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0941 -154.42962871 -0.0976 -154.42604403 -0.1093 -154.39676554 -0.1436 -154.38428027 -0.1942 -154.38264975 -0.2514 -154.38258501 -0.3078 -154.38273523 =========== =================== * Number of unique beta determinants 1185954 * Number of unique alpha determinants 1185954 .. >>>>> [ RES MEM : 53.548988 GB ] [ VIRT MEM : 61.432934 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195892.205480 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 11483185 * Number of threads for diagonalization 72 * Memory(Gb) 20.64124264940619 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -154.2751561153 0.000000 0.848E-03 2 -154.2789282137 0.000000 0.108E-03 3 -154.2790354389 0.000000 0.254E-04 4 -154.2790887390 0.000000 0.869E-05 5 -154.2791157079 0.000000 0.853E-06 6 -154.2791186571 0.000000 0.157E-06 7 -154.2791190155 0.000000 0.259E-07 8 -154.2791190744 0.000000 0.340E-08 9 -154.2791190839 0.000000 0.422E-09 10 -154.2791190849 0.000000 0.367E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 65.481316 GB ] [ VIRT MEM : 75.421761 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264709.006777 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 54.358967 GB ] [ VIRT MEM : 62.244987 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264710.328302 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -154.2791190849395 * S^2 of state 1 0.1284075799023704E-09 * Saved determinants 11483185 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 52.461071 GB ] [ VIRT MEM : 58.143112 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264987.375539 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 11218208 .. >>>>> [ RES MEM : 52.461071 GB ] [ VIRT MEM : 58.143112 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264987.400989 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 11218208 * Number of comb teeth 100 * pt2_n_tasks_max 384 * PT2 Energy denominator -154.2791190849395 .. >>>>> [ RES MEM : 54.620422 GB ] [ VIRT MEM : 60.315971 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264998.280738 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 11218208 .. >>>>> [ RES MEM : 54.620422 GB ] [ VIRT MEM : 60.315971 GB ] <<<<< .. .. >>>>> [ WALL TIME: 264998.304892 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 11218208 * Number of comb teeth 100 * pt2_n_tasks_max 384 * Number of tasks 13399986 * Number of fragmented tasks 76031 * Number of threads for PT2 30 * Memory (Gb) 113.2611837095022 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -154.3730948631 0.235E-02 0.6473353773 0.0154306101 11087.5806 4 -154.3716950319 0.220E-02 0.6421105345 0.0151167563 12832.8177 5 -154.3712039235 0.172E-02 0.6403974289 0.0150023716 14223.5259 6 -154.3704645933 0.159E-02 0.6359111152 0.0148748149 16019.6666 7 -154.3698158305 0.149E-02 0.6313975715 0.0147588213 17771.7577 8 -154.3698424768 0.127E-02 0.6316995680 0.0147546995 20581.9830 10 -154.3701138125 0.104E-02 0.6338482194 0.0148041977 20981.5666 11 -154.3697129272 0.982E-03 0.6315630254 0.0147258142 21949.7462 12 -154.3696410770 0.897E-03 0.6306857150 0.0147268873 23093.9545 13 -154.3696499645 0.824E-03 0.6307184605 0.0147261599 24154.5822 14 -154.3697483948 0.768E-03 0.6311479857 0.0147456621 25342.5220 15 -154.3701110275 0.814E-03 0.6344324171 0.0147906886 26699.9412 17 -154.3706300171 0.893E-03 0.6379275413 0.0148721062 27516.6954 18 -154.3705415716 0.846E-03 0.6375017623 0.0148538778 28605.4690 19 -154.3706582232 0.809E-03 0.6389038713 0.0148560438 30393.8221 20 -154.3703603708 0.824E-03 0.6365581200 0.0148108208 31215.6799 21 -154.3703788404 0.783E-03 0.6365563011 0.0148147596 31781.0958 22 -154.3704210191 0.791E-03 0.6366702812 0.0148176538 32804.0171 23 -154.3704674163 0.757E-03 0.6369230229 0.0148242262 35213.8682 25 -154.3703482145 0.732E-03 0.6362672812 0.0148002852 36017.2545 26 -154.3702374970 0.711E-03 0.6356199551 0.0147808796 36086.8915 27 -154.3703652503 0.696E-03 0.6370550606 0.0147848034 37248.2791 28 -154.3703797564 0.671E-03 0.6369924567 0.0147887721 38489.8749 29 -154.3704638480 0.653E-03 0.6377989167 0.0147981902 39685.2413 30 -154.3704090651 0.633E-03 0.6372082445 0.0147909555 40897.8996 31 -154.3703636564 0.614E-03 0.6370423127 0.0147790349 41756.0240 32 -154.3703192807 0.596E-03 0.6370432032 0.0147650274 42712.6128 33 -154.3703469208 0.578E-03 0.6372422332 0.0147684792 43329.5210 34 -154.3703319391 0.548E-03 0.6374302340 0.0147618667 45963.2192 36 -154.3702635767 0.523E-03 0.6370740693 0.0147505572 46089.6258 37 -154.3703444146 0.515E-03 0.6376343003 0.0147689088 47074.4760 38 -154.3704258889 0.508E-03 0.6381988066 0.0147891561 47415.0563 39 -154.3704149664 0.494E-03 0.6381538512 0.0147871500 48205.4800 40 -154.3704203219 0.482E-03 0.6380163053 0.0147912251 49201.4121 41 -154.3704981438 0.476E-03 0.6386799275 0.0147975829 50176.3336 42 -154.3705186707 0.465E-03 0.6391812210 0.0147964652 51155.3054 43 -154.3703113645 0.436E-03 0.6381472238 0.0147564523 53091.0928 45 -154.3706152373 0.473E-03 0.6408681336 0.0147954290 54228.4583 47 -154.3707054952 0.458E-03 0.6421084357 0.0147994907 55234.5644 48 -154.3707114760 0.448E-03 0.6423339989 0.0147967216 55827.1899 49 -154.3707085297 0.439E-03 0.6423732545 0.0147947804 56429.4341 50 -154.3706245761 0.438E-03 0.6417657435 0.0147807820 57455.3101 51 -154.3706423443 0.423E-03 0.6421370423 0.0147785777 58168.5938 52 -154.3706451125 0.414E-03 0.6424816839 0.0147769398 59207.0391 53 -154.3706625507 0.407E-03 0.6425287698 0.0147798771 59436.7374 54 -154.3707088233 0.402E-03 0.6428125875 0.0147869966 60875.8022 55 -154.3706969417 0.395E-03 0.6426241525 0.0147888257 61224.1008 56 -154.3707361961 0.390E-03 0.6428633127 0.0147953362 61373.7219 57 -154.3706551430 0.391E-03 0.6421888364 0.0147836633 61984.7953 58 -154.3705957345 0.389E-03 0.6417186999 0.0147744325 62383.3534 59 -154.3706270404 0.384E-03 0.6421834652 0.0147735128 62450.2161 60 -154.3705685964 0.382E-03 0.6417673990 0.0147633766 63356.4660 61 -154.3704212213 0.393E-03 0.6406089081 0.0147405062 63644.1153 62 -154.3704012746 0.388E-03 0.6403752572 0.0147381161 64900.9482 63 -154.3704236473 0.382E-03 0.6402994692 0.0147501560 65980.4429 65 -154.3703951122 0.371E-03 0.6404401133 0.0147382043 66099.8574 66 -154.3704130435 0.366E-03 0.6404282195 0.0147434586 66252.8810 67 -154.3703929851 0.361E-03 0.6403030516 0.0147396343 66974.7950 68 -154.3703911109 0.355E-03 0.6403466948 0.0147371163 67708.9618 69 -154.3704008286 0.350E-03 0.6403623769 0.0147418900 68465.2241 70 -154.3703229285 0.354E-03 0.6397746274 0.0147298113 68617.0524 71 -154.3703454456 0.350E-03 0.6401142811 0.0147299734 71210.2965 75 -154.3702445212 0.341E-03 0.6392329822 0.0147158235 71996.6531 76 -154.3702089705 0.338E-03 0.6388281646 0.0147125184 72524.1350 77 -154.3701884799 0.335E-03 0.6386580718 0.0147106259 73130.6829 78 -154.3701461991 0.315E-03 0.6383731932 0.0147050411 73900.1371 79 -154.3702024946 0.316E-03 0.6387180733 0.0147139332 73949.9596 80 -154.3701623947 0.314E-03 0.6384700574 0.0147069818 75143.5206 81 -154.3701662903 0.310E-03 0.6384847885 0.0147069427 75367.2520 82 -154.3701365172 0.308E-03 0.6382605937 0.0147021480 76141.4323 83 -154.3701752461 0.307E-03 0.6382703856 0.0147149186 76603.3018 84 -154.3701687064 0.303E-03 0.6381571040 0.0147148266 77485.8983 85 -154.3701434353 0.301E-03 0.6379749887 0.0147103558 78007.5515 86 -154.3701691051 0.298E-03 0.6381362942 0.0147146053 78679.4020 87 -154.3701945059 0.296E-03 0.6383527596 0.0147179648 79310.5901 88 -154.3701545135 0.295E-03 0.6379659301 0.0147127138 79504.6896 89 -154.3701667086 0.292E-03 0.6381323025 0.0147126372 81627.5311 92 -154.3701160714 0.285E-03 0.6374625706 0.0147098199 82188.9151 93 -154.3701688412 0.287E-03 0.6379659108 0.0147153009 82903.8370 94 -154.3701565395 0.284E-03 0.6379672957 0.0147115168 82968.4063 95 -154.3701308000 0.283E-03 0.6378870536 0.0147056407 83188.2320 96 -154.3701342541 0.280E-03 0.6379387447 0.0147064749 84160.2242 97 -154.3700722734 0.270E-03 0.6373988179 0.0147009992 85069.6191 98 -154.3700346649 0.270E-03 0.6370129532 0.0146978329 85415.3844 99 -154.3700210720 0.267E-03 0.6368190852 0.0146968847 85418.7509 100 -154.3700607872 0.267E-03 0.6373840777 0.0146980228 86024.9807 101 -154.3700041492 0.271E-03 0.6368683620 0.0146912778 86613.5446 103 -154.3699921820 0.268E-03 0.6368499474 0.0146880089 88091.2653 104 -154.3699866103 0.266E-03 0.6367295663 0.0146881915 88543.1942 105 -154.3699489296 0.266E-03 0.6364699939 0.0146821491 89617.7566 106 -154.3699494346 0.264E-03 0.6365606707 0.0146802464 89655.0097 107 -154.3699569245 0.261E-03 0.6366652955 0.0146808622 90626.4165 110 -154.3699899350 0.258E-03 0.6368455564 0.0146863362 90851.8099 111 -154.3699870513 0.256E-03 0.6367546881 0.0146871492 91660.1923 112 -154.3699941752 0.254E-03 0.6368404558 0.0146880272 92010.8097 113 -154.3699872210 0.252E-03 0.6367043006 0.0146878516 92819.9791 114 -154.3699915749 0.249E-03 0.6367435592 0.0146883077 93660.6991 115 -154.3699916929 0.252E-03 0.6366751320 0.0146904686 93979.9354 116 -154.3700290222 0.253E-03 0.6369575837 0.0146973138 94655.4509 118 -154.3700235705 0.248E-03 0.6369895552 0.0146949066 94787.2561 119 -154.3700591212 0.249E-03 0.6373787197 0.0146982534 94991.7094 120 -154.3700770373 0.247E-03 0.6374400415 0.0147017049 95946.7047 121 -154.3700890199 0.246E-03 0.6374464598 0.0147044153 95954.8693 122 -154.3700744144 0.244E-03 0.6373232949 0.0147025338 97038.4989 123 -154.3700954938 0.243E-03 0.6375528552 0.0147046784 98036.1071 124 -154.3700958799 0.241E-03 0.6376594113 0.0147022077 98561.5517 125 -154.3700911076 0.239E-03 0.6374378460 0.0147059154 99045.9367 126 -154.3700880555 0.237E-03 0.6373562194 0.0147063537 ********** 128 -154.3701226876 0.235E-03 0.6375376081 0.0147123678 ********** 131 -154.3701136222 0.231E-03 0.6375525725 0.0147101314 ********** 133 -154.3701248566 0.228E-03 0.6376585111 0.0147113870 ********** 134 -154.3701033708 0.227E-03 0.6374053180 0.0147096913 ********** 135 -154.3701012653 0.223E-03 0.6374095319 0.0147083912 ********** 137 -154.3701053291 0.220E-03 0.6375977289 0.0147062417 ********** 138 -154.3701151754 0.218E-03 0.6376354044 0.0147078589 ********** 139 -154.3701076265 0.217E-03 0.6375345568 0.0147070447 ********** 140 -154.3700773298 0.217E-03 0.6372852641 0.0147030193 ********** 141 -154.3700601428 0.216E-03 0.6371540254 0.0147003701 ********** 142 -154.3700935449 0.217E-03 0.6375638216 0.0147030444 ********** 143 -154.3700914510 0.216E-03 0.6375780680 0.0147020034 ********** 144 -154.3700872804 0.215E-03 0.6375839848 0.0147007411 ********** 145 -154.3701092579 0.214E-03 0.6378447468 0.0147025997 ********** 146 -154.3700988567 0.213E-03 0.6378420629 0.0146999277 ********** 147 -154.3701125071 0.212E-03 0.6379837618 0.0147012783 ********** 148 -154.3701072847 0.211E-03 0.6379067971 0.0147008436 ********** 149 -154.3701165889 0.209E-03 0.6380168867 0.0147019413 ********** 153 -154.3701351656 0.209E-03 0.6382579102 0.0147019982 ********** 154 -154.3701436792 0.208E-03 0.6383222828 0.0147036879 ********** 155 -154.3701507718 0.207E-03 0.6384158927 0.0147042031 ********** 156 -154.3701290901 0.206E-03 0.6382393233 0.0147005370 ********** 157 -154.3701031274 0.207E-03 0.6380416091 0.0146967159 ********** 159 -154.3701224906 0.205E-03 0.6381814472 0.0146991344 ********** 162 -154.3700710665 0.205E-03 0.6377663429 0.0146912909 ********** 163 -154.3700740142 0.204E-03 0.6377520996 0.0146926344 ********** 165 -154.3700529349 0.202E-03 0.6375565992 0.0146900021 ********** 167 -154.3700542089 0.200E-03 0.6375055812 0.0146913635 ********** 168 -154.3700369803 0.199E-03 0.6374179743 0.0146877856 ********** 169 -154.3700270121 0.198E-03 0.6373907497 0.0146852301 ********** 170 -154.3700443864 0.198E-03 0.6374292167 0.0146906999 ********** 171 -154.3700336006 0.197E-03 0.6373537157 0.0146890961 ********** 172 -154.3700536360 0.197E-03 0.6374648340 0.0146926214 ********** 173 -154.3700623386 0.196E-03 0.6375156496 0.0146940399 ********** 174 -154.3700595148 0.195E-03 0.6375551984 0.0146933137 ********** 175 -154.3700355333 0.195E-03 0.6373904058 0.0146896335 ********** 176 -154.3700298852 0.194E-03 0.6372721598 0.0146904172 ********** 177 -154.3700034924 0.195E-03 0.6370627112 0.0146864926 ********** 180 -154.3699899848 0.192E-03 0.6370006073 0.0146837013 ********** 181 -154.3700165592 0.193E-03 0.6371210627 0.0146887893 ********** 182 -154.3700213905 0.192E-03 0.6371975028 0.0146884062 ********** 183 -154.3700360380 0.191E-03 0.6374244059 0.0146887032 ********** 186 -154.3700272531 0.189E-03 0.6372808595 0.0146893088 ********** 188 -154.3700238266 0.188E-03 0.6371259240 0.0146908659 ********** 189 -154.3700502270 0.184E-03 0.6372869525 0.0146955337 ********** 190 -154.3700513037 0.183E-03 0.6373169068 0.0146954162 ********** 191 -154.3700488725 0.183E-03 0.6373045868 0.0146952003 ********** 192 -154.3700349785 0.182E-03 0.6372191465 0.0146931564 ********** 193 -154.3700254399 0.181E-03 0.6372321850 0.0146905766 ********** ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 53.204597 GB ] [ VIRT MEM : 58.811741 GB ] <<<<< .. .. >>>>> [ WALL TIME: 397161.268918 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 11218208 .. >>>>> [ RES MEM : 53.204597 GB ] [ VIRT MEM : 58.811741 GB ] <<<<< .. .. >>>>> [ WALL TIME: 397161.293681 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 11218208 * Number of comb teeth 100 * pt2_n_tasks_max 384 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 Summary at N_det = 11483185 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -154.27911908 # PT2 -0.09090635 0.00018140 # rPT2 -0.08959022 0.00017877 # # E+PT2 -154.37002544 0.00018140 # E+rPT2 -154.36870931 0.00017877 # ============ ============================= N_det = 11483185 N_states = 1 N_sop = 862081 * State 1 < S^2 > = 1.284075799023704E-010 E = -154.279119084939 Variance = 0.637232184964363 PT norm = 0.121204689039290 PT2 = -9.090635499158908E-002 rPT2 = -8.959022295462163E-002 E+PT2 = -154.370025439931 +/- 1.814006399873837E-004 E+rPT2 = -154.368709307894 +/- 1.787743418167455E-004 ----- Energy components ================= State 1 --------- Vnn = 98.5234698069519 Ven = -555.225874745633 Vee = 148.428445209754 Vecp = 0.000000000000000E+000 T = 153.994840643987 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0918 -154.44177886 -0.0941 -154.43548185 -0.0976 -154.43011726 -0.1093 -154.40212964 -0.1436 -154.38680081 -0.1942 -154.38415806 -0.2514 -154.38368671 =========== =================== Wall time: 110:21:22