~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Warning: Two-electron integrals were not saved to disk in a previous run. If the 4-index transformation takes time, you may consider killing this job and running qp_run four_idx_transform tetrazine_opt as a single-node job before re-submitting the current job. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Date: 19/06/2021 04:07:19 =============== Quantum Package =============== Git Commit: Merge branch 'master' into dev Git Date : Sat Jun 19 00:36:08 2021 +0200 Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6 EZFIO Dir : tetrazine_opt Task server running : tcp://10.131.10.89:41279 .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000297 s ] [ CPU TIME: 0.042370 s ] <<<<< .. * mo_num 94 MO map initialized: 9970345 .. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018604 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.175488 s ] [ CPU TIME: 2.176317 s ] <<<<< .. .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.312038 s ] [ CPU TIME: 19.518244 s ] <<<<< .. * N_int 2 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.361757 s ] [ CPU TIME: 25.833587 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.018951 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.427416 s ] [ CPU TIME: 34.172872 s ] <<<<< .. AO map initialized : 12753775 Providing the AO integrals .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.019184 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.658510 s ] [ CPU TIME: 60.295111 s ] <<<<< .. .. >>>>> [ IO READ: ao_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019184 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.659289 s ] [ CPU TIME: 60.390665 s ] <<<<< .. .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.945154 s ] [ CPU TIME: 96.681273 s ] <<<<< .. .. >>>>> [ IO READ: primitives_normalized ] <<<<< .. .. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.945965 s ] [ CPU TIME: 96.784997 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.019295 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.165479 s ] [ CPU TIME: 117.873693 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.019344 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.173574 s ] [ CPU TIME: 118.860178 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.019344 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.175147 s ] [ CPU TIME: 119.060985 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.019520 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.494251 s ] [ CPU TIME: 156.626604 s ] <<<<< .. .. >>>>> [ IO READ: is_periodic ] <<<<< .. .. >>>>> [ RES MEM : 0.021999 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.659716 s ] [ CPU TIME: 173.229861 s ] <<<<< .. .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.022148 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.663322 s ] [ CPU TIME: 173.688871 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.022247 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1.898029 s ] [ CPU TIME: 203.502400 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.022259 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.173649 s ] [ CPU TIME: 238.506869 s ] <<<<< .. .. >>>>> [ RES MEM : 0.022266 GB ] [ VIRT MEM : 8.805702 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2.269278 s ] [ CPU TIME: 250.652203 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 0.000000 1.260543 C 6.000000 0.000000 0.000000 -1.260543 N 7.000000 0.000000 1.194211 0.661330 N 7.000000 0.000000 -1.194211 0.661330 N 7.000000 0.000000 1.194211 -0.661330 N 7.000000 0.000000 -1.194211 -0.661330 H 1.000000 0.000000 0.000000 2.338174 H 1.000000 0.000000 0.000000 -2.338174 ================ ============ ============ ============ ============ Minimal interatomic distance found: 1.0776 Angstrom Sorting the map AO integrals provided: Size of AO map : 73.1072196960449 MB Number of AO integrals : 6529765 cpu time : 496.258509000000 s wall time : 4.17953991889954 s ( x 118.735200196548 ) AO -> MO integrals transformation --------------------------------- .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.113594 GB ] [ VIRT MEM : 8.947586 GB ] <<<<< .. .. >>>>> [ WALL TIME: 4.609563 s ] [ CPU TIME: 530.785832 s ] <<<<< .. Read mo_coef Buffers : 29.37022 MB / core .. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< .. .. >>>>> [ RES MEM : 0.740364 GB ] [ VIRT MEM : 11.645088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.084368 s ] [ CPU TIME: 576.763531 s ] <<<<< .. .. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.740364 GB ] [ VIRT MEM : 11.645088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 5.087915 s ] [ CPU TIME: 577.118135 s ] <<<<< .. 2.000000 % in 3.27057480812073 s 190.149589538574 MB Molecular integrals provided: Size of MO map 190.149875640869 MB Number of MO integrals: 9967072 cpu time : 366.631889000000 s wall time : 3.96762013435364 s ( x 92.4059956812695 ) .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 0.927761 GB ] [ VIRT MEM : 9.784767 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.604875 s ] [ CPU TIME: 900.935436 s ] <<<<< .. .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 0.927761 GB ] [ VIRT MEM : 9.784767 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.710857 s ] [ CPU TIME: 914.395395 s ] <<<<< .. * mo_label MCSCF * Number of determinants 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 0.927807 GB ] [ VIRT MEM : 9.784767 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.857151 s ] [ CPU TIME: 921.531753 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 0.927807 GB ] [ VIRT MEM : 9.784767 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.857874 s ] [ CPU TIME: 921.532019 s ] <<<<< .. * Dimension of the psi arrays 163840 .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 0.932549 GB ] [ VIRT MEM : 9.789661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.862618 s ] [ CPU TIME: 921.535943 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 0.933796 GB ] [ VIRT MEM : 9.789661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.973655 s ] [ CPU TIME: 921.536942 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 0.933796 GB ] [ VIRT MEM : 9.789661 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8.974214 s ] [ CPU TIME: 921.537192 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.660145 GB ] [ VIRT MEM : 11.677059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.210301 s ] [ CPU TIME: 950.433973 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< .. .. >>>>> [ RES MEM : 1.660145 GB ] [ VIRT MEM : 11.677059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.211051 s ] [ CPU TIME: 950.508291 s ] <<<<< .. .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.660145 GB ] [ VIRT MEM : 11.677059 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.311010 s ] [ CPU TIME: 957.533803 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.670624 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.467286 s ] [ CPU TIME: 977.263706 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 1.670624 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.468024 s ] [ CPU TIME: 977.363210 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 1.671337 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.556646 s ] [ CPU TIME: 988.704765 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 1.671337 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.557817 s ] [ CPU TIME: 988.854141 s ] <<<<< .. .. >>>>> [ RES MEM : 1.671337 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.558067 s ] [ CPU TIME: 988.888024 s ] <<<<< .. * Nuclear repulsion energy 212.8576743830178 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 1.671337 GB ] [ VIRT MEM : 11.732544 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.558971 s ] [ CPU TIME: 989.001766 s ] <<<<< .. .. >>>>> [ IO READ: save_wf_after_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.679970 GB ] [ VIRT MEM : 11.737438 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9.841689 s ] [ CPU TIME: 1024.911504 s ] <<<<< .. .. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.737572 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.009569 s ] [ CPU TIME: 1101.609804 s ] <<<<< .. .. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.010625 s ] [ CPU TIME: 1101.724904 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.011308 s ] [ CPU TIME: 1101.810972 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.011940 s ] [ CPU TIME: 1101.893735 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.012693 s ] [ CPU TIME: 1101.987677 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.013334 s ] [ CPU TIME: 1102.071098 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.013987 s ] [ CPU TIME: 1102.154454 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.014684 s ] [ CPU TIME: 1102.241905 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.015372 s ] [ CPU TIME: 1102.329905 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 1.680927 GB ] [ VIRT MEM : 11.742466 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.016018 s ] [ CPU TIME: 1102.413536 s ] <<<<< .. * Target maximum memory (GB) 250 .. >>>>> [ IO READ: csf_based ] <<<<< .. .. >>>>> [ RES MEM : 1.719536 GB ] [ VIRT MEM : 11.777653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.034831 s ] [ CPU TIME: 1104.678892 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 1.719536 GB ] [ VIRT MEM : 11.777653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.035543 s ] [ CPU TIME: 1104.769482 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.719536 GB ] [ VIRT MEM : 11.777653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.036147 s ] [ CPU TIME: 1104.846906 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.719864 GB ] [ VIRT MEM : 11.777653 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12.042443 s ] [ CPU TIME: 1105.646410 s ] <<<<< .. * Energy of state 1 -294.6112065766312 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.720020 GB ] [ VIRT MEM : 11.777840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.530587 s ] [ CPU TIME: 1212.795493 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 1.720020 GB ] [ VIRT MEM : 11.777840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.533894 s ] [ CPU TIME: 1212.795855 s ] <<<<< .. .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 1.720020 GB ] [ VIRT MEM : 11.777840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.535500 s ] [ CPU TIME: 1212.945228 s ] <<<<< .. Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 1.720020 GB ] [ VIRT MEM : 11.777840 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.536492 s ] [ CPU TIME: 1213.075888 s ] <<<<< .. * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ RES MEM : 1.720680 GB ] [ VIRT MEM : 11.782738 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.537250 s ] [ CPU TIME: 1213.170059 s ] <<<<< .. * Number of selectors 1 .. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< .. .. >>>>> [ RES MEM : 1.720901 GB ] [ VIRT MEM : 11.790188 GB ] <<<<< .. .. >>>>> [ WALL TIME: 15.538396 s ] [ CPU TIME: 1213.319573 s ] <<<<< .. * Number of core MOs 6 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.6112065766312 * Estimated memory/thread (Gb) 0.1490116119384766E-06 * Number of active MOs 88 Active MOs: 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 * Number of virtual MOs 0 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 1.725822 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.050656 s ] [ CPU TIME: 1239.884173 s ] <<<<< .. .. >>>>> [ IO READ: excitation_beta_max ] <<<<< .. .. >>>>> [ RES MEM : 1.725964 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.141330 s ] [ CPU TIME: 1239.973672 s ] <<<<< .. .. >>>>> [ IO READ: excitation_alpha_max ] <<<<< .. .. >>>>> [ RES MEM : 1.725964 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.142311 s ] [ CPU TIME: 1239.973976 s ] <<<<< .. .. >>>>> [ IO READ: excitation_max ] <<<<< .. .. >>>>> [ RES MEM : 1.725964 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.143104 s ] [ CPU TIME: 1239.974218 s ] <<<<< .. .. >>>>> [ IO READ: seniority_max ] <<<<< .. .. >>>>> [ RES MEM : 1.725964 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.144065 s ] [ CPU TIME: 1239.974444 s ] <<<<< .. Overlap of perturbed states: 0.515712016727177 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.2750680272530648 Summary at N_det = 1 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.61120658 # PT2 -1.12735278 0.00000000 # rPT2 -0.74377769 0.00000000 # # E+PT2 -295.73855936 0.00000000 # E+rPT2 -295.35498426 0.00000000 # ============ ============================= N_det = 1 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -294.611206576631 Variance = 3.07583580794151 +/- 0.000000000000000E+000 PT norm = 0.718130918932737 +/- 0.000000000000000E+000 PT2 = -1.12735277984874 +/- 0.000000000000000E+000 rPT2 = -0.743777688246471 +/- 0.000000000000000E+000 E+PT2 = -295.738559356480 +/- 0.000000000000000E+000 E+rPT2 = -295.354984264878 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 1.726208 GB ] [ VIRT MEM : 11.797298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 16.511270 s ] [ CPU TIME: 1240.341664 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 = 212.857674383018 Ven = -1115.35027653203 Vee = 313.456787579973 Vecp = 0.000000000000000E+000 T = 294.424607992411 .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.732864 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 17.851340 s ] [ CPU TIME: 1332.257428 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.732868 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.098051 s ] [ CPU TIME: 1342.753741 s ] <<<<< .. .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 1.732868 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18.252271 s ] [ CPU TIME: 1362.330323 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 1.732868 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.113580 s ] [ CPU TIME: 1424.246213 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.733723 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.136014 s ] [ CPU TIME: 1427.097932 s ] <<<<< .. * Energy of state 1 -294.6832230442491 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.733818 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.190886 s ] [ CPU TIME: 1434.075955 s ] <<<<< .. * Number of generators 5 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 .. >>>>> [ RES MEM : 1.733818 GB ] [ VIRT MEM : 11.832455 GB ] <<<<< .. .. >>>>> [ WALL TIME: 20.191315 s ] [ CPU TIME: 1434.133129 s ] <<<<< .. * Number of selectors 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.6832230442491 * Estimated memory/thread (Gb) 0.7450580596923828E-06 Overlap of perturbed states: 0.392076303397342 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3393466903231224 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.68322304 # PT2 -0.96003018 0.00000000 # rPT2 -0.68963905 0.00000000 # # E+PT2 -295.64325322 0.00000000 # E+rPT2 -295.37286209 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -294.683223044249 Variance = 2.85412275882164 +/- 0.000000000000000E+000 PT norm = 0.626159966300419 +/- 0.000000000000000E+000 PT2 = -0.960030180027189 +/- 0.000000000000000E+000 rPT2 = -0.689639050448779 +/- 0.000000000000000E+000 E+PT2 = -295.643253224276 +/- 0.000000000000000E+000 E+rPT2 = -295.372862094698 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.54424472779 Vee = 313.408287287787 Vecp = 0.000000000000000E+000 T = 294.595060012732 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7438 -295.60059685 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.745239 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 22.616526 s ] [ CPU TIME: 1602.863342 s ] <<<<< .. * Energy of state 1 -294.7483010804898 * S^2 of state 1 0.000000000000000 * Saved determinants 10 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.746204 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.491620 s ] [ CPU TIME: 1773.945819 s ] <<<<< .. * Number of generators 10 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 10 * Number of unique alpha determinants 10 .. >>>>> [ RES MEM : 1.746204 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 27.492290 s ] [ CPU TIME: 1774.012543 s ] <<<<< .. * Number of selectors 10 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.7483010804898 * Estimated memory/thread (Gb) 0.1490116119384766E-05 Overlap of perturbed states: 0.317919877215878 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.3977565100471516 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.74830108 # PT2 -0.83672455 0.00000000 # rPT2 -0.63488271 0.00000000 # # E+PT2 -295.58502563 0.00000000 # E+rPT2 -295.38318379 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -294.748301080490 Variance = 2.64414644415329 +/- 0.000000000000000E+000 PT norm = 0.563843841161609 +/- 0.000000000000000E+000 PT2 = -0.836724547833522 +/- 0.000000000000000E+000 rPT2 = -0.634882713508437 +/- 0.000000000000000E+000 E+PT2 = -295.585025628323 +/- 0.000000000000000E+000 E+rPT2 = -295.383183793998 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.64278911791 Vee = 313.331794483760 Vecp = 0.000000000000000E+000 T = 294.705019170640 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6896 -295.50286069 -0.7438 -295.54878717 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.747978 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30.823578 s ] [ CPU TIME: 1924.389689 s ] <<<<< .. * Energy of state 1 -294.8187749455932 * S^2 of state 1 0.2486317057313085E-01 * Saved determinants 20 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.747990 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.995316 s ] [ CPU TIME: 2095.443392 s ] <<<<< .. * Number of generators 20 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 16 * Number of unique alpha determinants 16 .. >>>>> [ RES MEM : 1.747990 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 34.996657 s ] [ CPU TIME: 2095.560381 s ] <<<<< .. * Number of selectors 20 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.8187749455932 * Estimated memory/thread (Gb) 0.2980232238769531E-05 Overlap of perturbed states: 0.255285152542122 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4595236740344460 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.81877495 # PT2 -0.72313373 0.00000000 # rPT2 -0.57607128 0.00000000 # # E+PT2 -295.54190867 0.00000000 # E+rPT2 -295.39484623 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 2.486317057313085E-002 E = -294.818774945593 Variance = 2.45249053733062 +/- 0.000000000000000E+000 PT norm = 0.505257511118956 +/- 0.000000000000000E+000 PT2 = -0.723133726922626 +/- 0.000000000000000E+000 rPT2 = -0.576071281858296 +/- 0.000000000000000E+000 E+PT2 = -295.541908672516 +/- 0.000000000000000E+000 E+rPT2 = -295.394846227451 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.62678738789 Vee = 313.194738832003 Vecp = 0.000000000000000E+000 T = 294.755599227277 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6349 -295.50908240 -0.6896 -295.50630476 -0.7438 -295.53010872 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.750904 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.728967 s ] [ CPU TIME: 2272.601742 s ] <<<<< .. * Energy of state 1 -294.8599758000527 * S^2 of state 1 0.1594315745393521E-01 * Saved determinants 40 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.750904 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.794472 s ] [ CPU TIME: 2280.903887 s ] <<<<< .. * Number of generators 40 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 25 * Number of unique alpha determinants 25 .. >>>>> [ RES MEM : 1.750904 GB ] [ VIRT MEM : 11.841045 GB ] <<<<< .. .. >>>>> [ WALL TIME: 39.794884 s ] [ CPU TIME: 2280.961918 s ] <<<<< .. * Number of selectors 40 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.8599758000527 * Estimated memory/thread (Gb) 0.5960464477539062E-05 Overlap of perturbed states: 0.221568353825436 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.4943905541976130 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.85997580 # PT2 -0.66335735 0.00000000 # rPT2 -0.54303744 0.00000000 # # E+PT2 -295.52333315 0.00000000 # E+rPT2 -295.40301324 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 1.594315745393521E-002 E = -294.859975800053 Variance = 2.35082373735488 +/- 0.000000000000000E+000 PT norm = 0.470710477709426 +/- 0.000000000000000E+000 PT2 = -0.663357352277285 +/- 0.000000000000000E+000 rPT2 = -0.543037440516472 +/- 0.000000000000000E+000 E+PT2 = -295.523333152330 +/- 0.000000000000000E+000 E+rPT2 = -295.403013240569 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.62266494481 Vee = 313.132646984586 Vecp = 0.000000000000000E+000 T = 294.772367777159 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5761 -295.53726932 -0.6349 -295.51870912 -0.6896 -295.51289282 -0.7438 -295.52791973 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.751469 GB ] [ VIRT MEM : 11.844307 GB ] <<<<< .. .. >>>>> [ WALL TIME: 41.781527 s ] [ CPU TIME: 2422.778851 s ] <<<<< .. * Energy of state 1 -294.9028567607387 * S^2 of state 1 0.4451276566106968E-01 * Saved determinants 80 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.751705 GB ] [ VIRT MEM : 11.844437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.407328 s ] [ CPU TIME: 2532.361852 s ] <<<<< .. * Number of generators 80 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 42 * Number of unique alpha determinants 42 .. >>>>> [ RES MEM : 1.751705 GB ] [ VIRT MEM : 11.844437 GB ] <<<<< .. .. >>>>> [ WALL TIME: 44.407775 s ] [ CPU TIME: 2532.423792 s ] <<<<< .. * Number of selectors 80 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.9028567607387 * Estimated memory/thread (Gb) 0.1192092895507812E-04 Overlap of perturbed states: 0.189135316709811 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5303976364393894 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.90285676 # PT2 -0.60418892 0.00000000 # rPT2 -0.50809097 0.00000000 # # E+PT2 -295.50704568 0.00000000 # E+rPT2 -295.41094773 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 4.451276566106968E-002 E = -294.902856760739 Variance = 2.23313178077783 +/- 0.000000000000000E+000 PT norm = 0.434896903541300 +/- 0.000000000000000E+000 PT2 = -0.604188919116368 +/- 0.000000000000000E+000 rPT2 = -0.508090972176391 +/- 0.000000000000000E+000 E+PT2 = -295.507045679855 +/- 0.000000000000000E+000 E+rPT2 = -295.410947732915 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.64376060402 Vee = 313.081787312149 Vecp = 0.000000000000000E+000 T = 294.801442148114 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5430 -295.52630829 -0.5761 -295.53135481 -0.6349 -295.52225146 -0.6896 -295.51673294 -0.7438 -295.52703281 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.760441 GB ] [ VIRT MEM : 11.849197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 47.301007 s ] [ CPU TIME: 2738.269407 s ] <<<<< .. * Energy of state 1 -294.9584433760310 * S^2 of state 1 0.5129604216989462E-01 * Saved determinants 160 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.760521 GB ] [ VIRT MEM : 11.849197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.934630 s ] [ CPU TIME: 2905.831186 s ] <<<<< .. * Number of generators 160 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 71 * Number of unique alpha determinants 71 .. >>>>> [ RES MEM : 1.760521 GB ] [ VIRT MEM : 11.849197 GB ] <<<<< .. .. >>>>> [ WALL TIME: 51.935257 s ] [ CPU TIME: 2905.910982 s ] <<<<< .. * Number of selectors 160 * pt2_n_tasks_max 1 * PT2 Energy denominator -294.9584433760310 * Estimated memory/thread (Gb) 0.2384185791015625E-04 Overlap of perturbed states: 0.158723618454279 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.5767361826229085 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -294.95844338 # PT2 -0.53527743 0.00000000 # rPT2 -0.46195437 0.00000000 # # E+PT2 -295.49372081 0.00000000 # E+rPT2 -295.42039774 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 5.129604216989462E-002 E = -294.958443376031 Variance = 2.07463449670397 +/- 0.000000000000000E+000 PT norm = 0.398401328379160 +/- 0.000000000000000E+000 PT2 = -0.535277434108434 +/- 0.000000000000000E+000 rPT2 = -0.461954365634220 +/- 0.000000000000000E+000 E+PT2 = -295.493720810139 +/- 0.000000000000000E+000 E+rPT2 = -295.420397741665 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.62703547016 Vee = 312.989871027080 Vecp = 0.000000000000000E+000 T = 294.821046684028 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5081 -295.51501833 -0.5430 -295.51933842 -0.5761 -295.52399062 -0.6349 -295.52125421 -0.6896 -295.51771210 -0.7438 -295.52512458 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.771069 GB ] [ VIRT MEM : 11.853298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 57.243392 s ] [ CPU TIME: 3162.314187 s ] <<<<< .. * Energy of state 1 -295.0181183797838 * S^2 of state 1 0.3619981051149086E-01 * Saved determinants 320 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.771080 GB ] [ VIRT MEM : 11.853298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.281313 s ] [ CPU TIME: 3332.481290 s ] <<<<< .. * Number of generators 320 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 140 * Number of unique alpha determinants 140 .. >>>>> [ RES MEM : 1.771080 GB ] [ VIRT MEM : 11.853298 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61.282234 s ] [ CPU TIME: 3332.573837 s ] <<<<< .. * Number of selectors 320 * pt2_n_tasks_max 1 * PT2 Energy denominator -295.0181183797838 * Estimated memory/thread (Gb) 0.4768371582031250E-04 Overlap of perturbed states: 0.130980311367963 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6251892158720488 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.01811838 # PT2 -0.46725850 0.00000000 # rPT2 -0.41314468 0.00000000 # # E+PT2 -295.48537688 0.00000000 # E+rPT2 -295.43126306 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 3.619981051149086E-002 E = -295.018118379784 Variance = 1.89339317299845 +/- 0.000000000000000E+000 PT norm = 0.361912021585306 +/- 0.000000000000000E+000 PT2 = -0.467258496491494 +/- 0.000000000000000E+000 rPT2 = -0.413144677935487 +/- 0.000000000000000E+000 E+PT2 = -295.485376876275 +/- 0.000000000000000E+000 E+rPT2 = -295.431263057719 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.61569643044 Vee = 312.899313234296 Vecp = 0.000000000000000E+000 T = 294.840590433345 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4620 -295.52323143 -0.5081 -295.51956004 -0.5430 -295.52044297 -0.5761 -295.52279876 -0.6349 -295.52141366 -0.6896 -295.51889675 -0.7438 -295.52412329 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 1.783119 GB ] [ VIRT MEM : 11.862637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 64.794453 s ] [ CPU TIME: 3631.223418 s ] <<<<< .. * Energy of state 1 -295.0826634815338 * S^2 of state 1 0.3080618411458298E-01 * Saved determinants 640 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.783123 GB ] [ VIRT MEM : 11.862637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 70.118717 s ] [ CPU TIME: 3802.179183 s ] <<<<< .. * Number of generators 640 * Number of comb teeth 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Number of unique beta determinants 234 * Number of unique alpha determinants 234 .. >>>>> [ RES MEM : 1.783123 GB ] [ VIRT MEM : 11.862637 GB ] <<<<< .. .. >>>>> [ WALL TIME: 70.120055 s ] [ CPU TIME: 3802.327301 s ] <<<<< .. * Number of selectors 640 * pt2_n_tasks_max 1 * PT2 Energy denominator -295.0826634815338 * Estimated memory/thread (Gb) 0.9536743164062500E-04 Overlap of perturbed states: 0.104300643299652 ------- Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.6750331275060714 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.08266348 # PT2 -0.40066912 0.00000000 # rPT2 -0.36282612 0.00000000 # # E+PT2 -295.48333260 0.00000000 # E+rPT2 -295.44548960 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 3.080618411458298E-002 E = -295.082663481534 Variance = 1.72376735511062 +/- 0.000000000000000E+000 PT norm = 0.322956101195893 +/- 0.000000000000000E+000 PT2 = -0.400669117094238 +/- 0.000000000000000E+000 rPT2 = -0.362826119431605 +/- 0.000000000000000E+000 E+PT2 = -295.483332598628 +/- 0.000000000000000E+000 E+rPT2 = -295.445489600965 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.61927586854 Vee = 312.813601642159 Vecp = 0.000000000000000E+000 T = 294.865336361825 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4131 -295.54807127 -0.4620 -295.53689641 -0.5081 -295.53029385 -0.5430 -295.52829790 -0.5761 -295.52826565 -0.6349 -295.52606965 -0.6896 -295.52328281 =========== =================== * Number of unique alpha determinants 408 * Number of unique beta determinants 408 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 1.793350 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.480742 s ] [ CPU TIME: 4220.772315 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 1.793350 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.496418 s ] [ CPU TIME: 4222.766838 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 1.793350 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.548780 s ] [ CPU TIME: 4229.417111 s ] <<<<< .. .. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 1.793350 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.637003 s ] [ CPU TIME: 4240.621768 s ] <<<<< .. .. >>>>> [ RES MEM : 1.793350 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.637403 s ] [ CPU TIME: 4240.673188 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 128 * Memory(Gb) 0.4078034311532974E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.0826634815 0.030806 0.184E-01 1 -295.1450808480 0.020999 0.218E-03 2 -295.1456031604 0.020520 0.640E-05 3 -295.1456171985 0.020389 0.183E-06 4 -295.1456176124 0.020371 0.429E-08 5 -295.1456176230 0.020371 0.792E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.794567 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.649886 s ] [ CPU TIME: 4242.268156 s ] <<<<< .. .. >>>>> [ RES MEM : 1.794567 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 75.650164 s ] [ CPU TIME: 4242.304822 s ] <<<<< .. * Energy of state 1 -295.1456176229522 * S^2 of state 1 0.2037147833050094E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.794800 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.952675 s ] [ CPU TIME: 4402.995765 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 60 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.794800 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.959043 s ] [ CPU TIME: 4403.808405 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * PT2 Energy denominator -295.1456176229522 .. >>>>> [ RES MEM : 1.794838 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.963296 s ] [ CPU TIME: 4404.349655 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 60 .. >>>>> [ RES MEM : 1.794838 GB ] [ VIRT MEM : 11.862648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 80.969130 s ] [ CPU TIME: 4405.095427 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.3304843455553055E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.484702 0.813E-04 1.536546 0.322E-03 0.083402 0.347E-04 1.3996 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 8.340644086401297E-002 ------- .. >>>>> [ RES MEM : 1.808552 GB ] [ VIRT MEM : 11.876106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.826385 s ] [ CPU TIME: 4635.053073 s ] <<<<< .. * Number of generators 1280 * Number of comb teeth 60 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.808552 GB ] [ VIRT MEM : 11.876106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 82.832009 s ] [ CPU TIME: 4635.424434 s ] <<<<< .. * Number of selectors 1280 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7229600027135962 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.14561762 # PT2 -0.33903528 0.00014000 # rPT2 -0.31293452 0.00012922 # # E+PT2 -295.48465290 0.00014000 # E+rPT2 -295.45855214 0.00012922 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 2.037147833050094E-002 E = -295.145617622952 Variance = 1.53518079694274 +/- 1.775827989978287E-003 PT norm = 0.288801732792608 +/- 5.066233834703538E-005 PT2 = -0.339035275198388 +/- 1.399996407366046E-004 rPT2 = -0.312934520610758 +/- 1.292217172208754E-004 E+PT2 = -295.484652898151 +/- 1.399996407366046E-004 E+rPT2 = -295.458552143563 +/- 1.292217172208754E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.61770456475 Vee = 312.716957527668 Vecp = 0.000000000000000E+000 T = 294.897455031112 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3628 -295.54048418 -0.4131 -295.54395003 -0.4620 -295.53927001 -0.5081 -295.53464827 -0.5430 -295.53253190 -0.5761 -295.53184677 -0.6349 -295.52965626 =========== =================== * Number of unique alpha determinants 671 * Number of unique beta determinants 671 .. >>>>> [ RES MEM : 1.811447 GB ] [ VIRT MEM : 11.876106 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.874429 s ] [ CPU TIME: 4769.046423 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 128 * Memory(Gb) 0.7251411676406860E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.1456176230 0.020371 0.169E-01 1 -295.2055062910 0.015473 0.301E-03 2 -295.2061779842 0.015255 0.161E-04 3 -295.2062049589 0.015288 0.349E-06 4 -295.2062058520 0.015300 0.127E-07 5 -295.2062058848 0.015302 0.481E-09 6 -295.2062058862 0.015302 0.139E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.804012 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.893305 s ] [ CPU TIME: 4771.460948 s ] <<<<< .. .. >>>>> [ RES MEM : 1.804012 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 85.893583 s ] [ CPU TIME: 4771.501145 s ] <<<<< .. * Energy of state 1 -295.2062058861604 * S^2 of state 1 0.1530217857404853E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.804443 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89.545218 s ] [ CPU TIME: 4941.399688 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 74 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.804443 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89.551900 s ] [ CPU TIME: 4941.543413 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * PT2 Energy denominator -295.2062058861604 .. >>>>> [ RES MEM : 1.804501 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89.555438 s ] [ CPU TIME: 4941.997703 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 74 .. >>>>> [ RES MEM : 1.804501 GB ] [ VIRT MEM : 11.872448 GB ] <<<<< .. .. >>>>> [ WALL TIME: 89.559863 s ] [ CPU TIME: 4942.562617 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.5760248452425003E-01 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.488550 0.706E-03 1.363979 0.635E-02 0.065105 0.927E-04 2.1772 19 -295.488146 0.253E-03 1.357096 0.247E-02 0.065137 0.336E-04 3.2915 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.514106536620336E-002 ------- .. >>>>> [ RES MEM : 1.859608 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93.337388 s ] [ CPU TIME: 5410.341945 s ] <<<<< .. * Number of generators 2560 * Number of comb teeth 74 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.859608 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 93.341687 s ] [ CPU TIME: 5410.450656 s ] <<<<< .. * Number of selectors 2560 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.7681955054680295 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.20620589 # PT2 -0.28194528 0.00015634 # rPT2 -0.26470229 0.00014678 # # E+PT2 -295.48815117 0.00015634 # E+rPT2 -295.47090818 0.00014678 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 1.530217857404853E-002 E = -295.206205886160 Variance = 1.35679550677793 +/- 1.502848786748240E-003 PT norm = 0.255227477686481 +/- 3.893123493558032E-005 PT2 = -0.281945280005183 +/- 1.563391331537349E-004 rPT2 = -0.264702290778966 +/- 1.467778665542149E-004 E+PT2 = -295.488151166166 +/- 1.563391331537349E-004 E+rPT2 = -295.470908176939 +/- 1.467778665542149E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.60461573402 Vee = 312.617085655704 Vecp = 0.000000000000000E+000 T = 294.923649809139 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3129 -295.53871907 -0.3628 -295.53952931 -0.4131 -295.54177004 -0.4620 -295.53951184 -0.5081 -295.53644888 -0.5430 -295.53471960 -0.5761 -295.53395189 =========== =================== * Number of unique alpha determinants 1198 * Number of unique beta determinants 1198 .. >>>>> [ RES MEM : 1.860363 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 94.662336 s ] [ CPU TIME: 5482.024007 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 128 * Memory(Gb) 0.1360341534018517E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.2062058862 0.015302 0.142E-01 1 -295.2588449603 0.012203 0.240E-03 2 -295.2594885833 0.012080 0.937E-05 3 -295.2595125512 0.012033 0.331E-06 4 -295.2595135086 0.012014 0.113E-07 5 -295.2595135468 0.012012 0.450E-09 6 -295.2595135483 0.012012 0.171E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.863987 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 94.697757 s ] [ CPU TIME: 5486.562301 s ] <<<<< .. .. >>>>> [ RES MEM : 1.863987 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 94.698046 s ] [ CPU TIME: 5486.601891 s ] <<<<< .. * Energy of state 1 -295.2595135482907 * S^2 of state 1 0.1201169438431413E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.864002 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.699159 s ] [ CPU TIME: 5572.743267 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 86 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.864002 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.704380 s ] [ CPU TIME: 5573.409178 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * PT2 Energy denominator -295.2595135482907 .. >>>>> [ RES MEM : 1.864147 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.709612 s ] [ CPU TIME: 5574.080420 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 86 .. >>>>> [ RES MEM : 1.864147 GB ] [ VIRT MEM : 11.924232 GB ] <<<<< .. .. >>>>> [ WALL TIME: 95.712982 s ] [ CPU TIME: 5574.510215 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 128 * Memory (Gb) 0.1067101076245308 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.495450 0.509E-03 1.212615 0.492E-02 0.051046 0.507E-04 3.9613 26 -295.495084 0.202E-03 1.211868 0.203E-02 0.050957 0.326E-04 5.0763 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.096168674280745E-002 ------- .. >>>>> [ RES MEM : 1.960430 GB ] [ VIRT MEM : 12.010395 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.339770 s ] [ CPU TIME: 6275.508968 s ] <<<<< .. * Number of generators 5120 * Number of comb teeth 86 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.960430 GB ] [ VIRT MEM : 12.010395 GB ] <<<<< .. .. >>>>> [ WALL TIME: 101.343111 s ] [ CPU TIME: 6275.605145 s ] <<<<< .. * Number of selectors 5120 * pt2_n_tasks_max 1 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8058743618314484 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.25951355 # PT2 -0.23557590 0.00019738 # rPT2 -0.22415270 0.00018781 # # E+PT2 -295.49508945 0.00019738 # E+rPT2 -295.48366625 0.00018781 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 1.201169438431413E-002 E = -295.259513548291 Variance = 1.21179414170407 +/- 1.925733206743226E-003 PT norm = 0.225746952898167 +/- 5.964595988426833E-005 PT2 = -0.235575903881054 +/- 1.973798378061253E-004 rPT2 = -0.224152703997386 +/- 1.878087853210469E-004 E+PT2 = -295.495089452172 +/- 1.973798378061253E-004 E+rPT2 = -295.483666252288 +/- 1.878087853210469E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.59330576213 Vee = 312.536274720475 Vecp = 0.000000000000000E+000 T = 294.939843110346 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2647 -295.55419119 -0.3129 -295.54642106 -0.3628 -295.54406608 -0.4131 -295.54420262 -0.4620 -295.54212552 -0.5081 -295.53949058 -0.5430 -295.53781836 =========== =================== * Number of unique alpha determinants 2177 * Number of unique beta determinants 2177 .. >>>>> [ RES MEM : 1.961452 GB ] [ VIRT MEM : 12.010395 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.301723 s ] [ CPU TIME: 6403.810014 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 128 * Memory(Gb) 0.2591375261545181E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.2595135483 0.012012 0.118E-01 1 -295.3038432966 0.010385 0.183E-03 2 -295.3044251149 0.010507 0.752E-05 3 -295.3044460495 0.010517 0.368E-06 4 -295.3044471595 0.010510 0.168E-07 5 -295.3044472106 0.010511 0.835E-09 6 -295.3044472132 0.010511 0.474E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 1.968372 GB ] [ VIRT MEM : 12.022636 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.363066 s ] [ CPU TIME: 6411.661346 s ] <<<<< .. .. >>>>> [ RES MEM : 1.965923 GB ] [ VIRT MEM : 12.017742 GB ] <<<<< .. .. >>>>> [ WALL TIME: 103.363748 s ] [ CPU TIME: 6411.752662 s ] <<<<< .. * Energy of state 1 -295.3044472131547 * S^2 of state 1 0.1051141407842825E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 1.960526 GB ] [ VIRT MEM : 12.014305 GB ] <<<<< .. .. >>>>> [ WALL TIME: 109.070934 s ] [ CPU TIME: 6575.877695 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 95 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 1.960838 GB ] [ VIRT MEM : 12.014305 GB ] <<<<< .. .. >>>>> [ WALL TIME: 109.076847 s ] [ CPU TIME: 6576.632439 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * PT2 Energy denominator -295.3044472131547 .. >>>>> [ RES MEM : 1.960613 GB ] [ VIRT MEM : 12.013939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 109.081781 s ] [ CPU TIME: 6577.263514 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 95 .. >>>>> [ RES MEM : 1.960613 GB ] [ VIRT MEM : 12.013939 GB ] <<<<< .. .. >>>>> [ WALL TIME: 109.084223 s ] [ CPU TIME: 6577.573709 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 * Number of tasks 10510 * Number of fragmented tasks 270 * Number of threads for PT2 128 * Memory (Gb) 0.2049912244081497 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.502449 0.713E-03 1.092861 0.822E-02 0.039707 0.130E-03 3.7687 14 -295.502982 0.340E-03 1.094502 0.276E-02 0.039829 0.590E-04 5.0233 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.981731508775283E-002 ------- .. >>>>> [ RES MEM : 2.197254 GB ] [ VIRT MEM : 12.256958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 114.840584 s ] [ CPU TIME: 7281.161821 s ] <<<<< .. * Number of generators 10240 * Number of comb teeth 95 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.197254 GB ] [ VIRT MEM : 12.256958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 114.842816 s ] [ CPU TIME: 7281.217025 s ] <<<<< .. * Number of selectors 10240 * pt2_n_tasks_max 2 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8364170989414018 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.30444721 # PT2 -0.19837242 0.00027915 # rPT2 -0.19077622 0.00026846 # # E+PT2 -295.50281963 0.00027915 # E+rPT2 -295.49522343 0.00026846 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 1.051141407842825E-002 E = -295.304447213155 Variance = 1.09270234007925 +/- 2.286031812062720E-003 PT norm = 0.199542765059906 +/- 1.098573496593987E-004 PT2 = -0.198372415345762 +/- 2.791544982025424E-004 rPT2 = -0.190776218540870 +/- 2.684649449013877E-004 E+PT2 = -295.502819628501 +/- 2.791544982025424E-004 E+rPT2 = -295.495223431696 +/- 2.684649449013877E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.66121514560 Vee = 312.512335030497 Vecp = 0.000000000000000E+000 T = 294.986758518934 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2242 -295.56128296 -0.2647 -295.55766470 -0.3129 -295.55152682 -0.3628 -295.54838779 -0.4131 -295.54743523 -0.4620 -295.54529416 -0.5081 -295.54282146 =========== =================== * Number of unique alpha determinants 4182 * Number of unique beta determinants 4182 .. >>>>> [ RES MEM : 2.205479 GB ] [ VIRT MEM : 12.256958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 116.712909 s ] [ CPU TIME: 7371.973746 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 128 * Memory(Gb) 0.5078112706542015E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.3044472132 0.010511 0.922E-02 1 -295.3416594532 0.008365 0.187E-03 2 -295.3421460669 0.008318 0.946E-05 3 -295.3421730341 0.008365 0.559E-06 4 -295.3421748199 0.008370 0.410E-07 5 -295.3421749408 0.008374 0.267E-08 6 -295.3421749494 0.008376 0.158E-09 7 -295.3421749499 0.008377 0.102E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.221752 GB ] [ VIRT MEM : 12.282368 GB ] <<<<< .. .. >>>>> [ WALL TIME: 116.842981 s ] [ CPU TIME: 7388.624812 s ] <<<<< .. .. >>>>> [ RES MEM : 2.213509 GB ] [ VIRT MEM : 12.267216 GB ] <<<<< .. .. >>>>> [ WALL TIME: 116.844422 s ] [ CPU TIME: 7388.812532 s ] <<<<< .. * Energy of state 1 -295.3421749499496 * S^2 of state 1 0.8376676212269365E-02 * Saved determinants 20480 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.202770 GB ] [ VIRT MEM : 12.256958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.548493 s ] [ CPU TIME: 7538.936341 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.202770 GB ] [ VIRT MEM : 12.256958 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.558326 s ] [ CPU TIME: 7539.823823 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * PT2 Energy denominator -295.3421749499496 .. >>>>> [ RES MEM : 2.206223 GB ] [ VIRT MEM : 12.261925 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.566391 s ] [ CPU TIME: 7540.858858 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.202709 GB ] [ VIRT MEM : 12.258190 GB ] <<<<< .. .. >>>>> [ WALL TIME: 121.568700 s ] [ CPU TIME: 7541.155229 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 * Number of tasks 21090 * Number of fragmented tasks 305 * Number of threads for PT2 128 * Memory (Gb) 0.4014867529273033 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.511658 0.152E-02 0.994381 0.149E-01 0.031666 0.178E-03 4.7438 12 -295.509490 0.640E-03 0.982029 0.524E-02 0.031269 0.108E-03 6.1614 18 -295.509650 0.483E-03 0.981690 0.446E-02 0.031324 0.664E-04 7.4931 24 -295.509983 0.405E-03 0.982913 0.370E-02 0.031397 0.553E-04 8.6604 29 -295.510042 0.330E-03 0.982635 0.288E-02 0.031416 0.461E-04 9.7441 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 3.141786051566129E-002 ------- .. >>>>> [ RES MEM : 2.581135 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.299221 s ] [ CPU TIME: 8856.063679 s ] <<<<< .. * Number of generators 20480 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.581135 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 132.300949 s ] [ CPU TIME: 8856.077566 s ] <<<<< .. * Number of selectors 20480 * pt2_n_tasks_max 3 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8616065885014934 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.34217495 # PT2 -0.16785364 0.00033990 # rPT2 -0.16274067 0.00032955 # # E+PT2 -295.51002859 0.00033990 # E+rPT2 -295.50491562 0.00032955 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 8.376676212269365E-003 E = -295.342174949950 Variance = 0.982371578521789 +/- 2.904502027777446E-003 PT norm = 0.177250840662777 +/- 1.272750913564447E-004 PT2 = -0.167853635631461 +/- 3.399049524834747E-004 rPT2 = -0.162740671901437 +/- 3.295511601025970E-004 E+PT2 = -295.510028585581 +/- 3.399049524834747E-004 E+rPT2 = -295.504915621851 +/- 3.295511601025970E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.70024311987 Vee = 312.472103905109 Vecp = 0.000000000000000E+000 T = 295.028289881795 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1908 -295.56117682 -0.2242 -295.56123039 -0.2647 -295.55904966 -0.3129 -295.55442897 -0.3628 -295.55140249 -0.4131 -295.55005225 -0.4620 -295.54796393 =========== =================== * Number of unique alpha determinants 7698 * Number of unique beta determinants 7699 .. >>>>> [ RES MEM : 2.584030 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.183879 s ] [ CPU TIME: 9012.499195 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 128 * Memory(Gb) 0.9792815148830414E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.3421749499 0.008377 0.681E-02 1 -295.3718513444 0.006660 0.270E-03 2 -295.3723419454 0.006625 0.147E-04 3 -295.3723842847 0.006682 0.104E-05 4 -295.3723876964 0.006688 0.875E-07 5 -295.3723879548 0.006691 0.637E-08 6 -295.3723879756 0.006693 0.471E-09 7 -295.3723879772 0.006694 0.364E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 2.612881 GB ] [ VIRT MEM : 12.676037 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.492734 s ] [ CPU TIME: 9052.028405 s ] <<<<< .. .. >>>>> [ RES MEM : 2.596523 GB ] [ VIRT MEM : 12.645756 GB ] <<<<< .. .. >>>>> [ WALL TIME: 135.495399 s ] [ CPU TIME: 9052.373923 s ] <<<<< .. * Energy of state 1 -295.3723879771613 * S^2 of state 1 0.6693596010147341E-02 * Saved determinants 40960 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 2.575928 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.445041 s ] [ CPU TIME: 9151.330907 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 2.575928 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.459224 s ] [ CPU TIME: 9153.142851 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * PT2 Energy denominator -295.3723879771613 .. >>>>> [ RES MEM : 2.579151 GB ] [ VIRT MEM : 12.629467 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.470828 s ] [ CPU TIME: 9154.629018 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 .. >>>>> [ RES MEM : 2.575417 GB ] [ VIRT MEM : 12.625732 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.473333 s ] [ CPU TIME: 9154.950610 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 * Number of tasks 45914 * Number of fragmented tasks 4084 * Number of threads for PT2 128 * Memory (Gb) 0.7944775119423866 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.515878 0.143E-02 0.886864 0.502E-02 0.025287 0.319E-03 5.0809 8 -295.515983 0.841E-03 0.888241 0.549E-02 0.025288 0.149E-03 6.7116 12 -295.516166 0.619E-03 0.885387 0.460E-02 0.025391 0.110E-03 8.0365 15 -295.516658 0.596E-03 0.888709 0.477E-02 0.025466 0.103E-03 9.0739 19 -295.516746 0.442E-03 0.887908 0.345E-02 0.025507 0.850E-04 10.1304 24 -295.516214 0.464E-03 0.883956 0.356E-02 0.025435 0.768E-04 11.4043 28 -295.516072 0.407E-03 0.883141 0.327E-02 0.025409 0.625E-04 12.5638 31 -295.516215 0.383E-03 0.884408 0.306E-02 0.025426 0.584E-04 13.6135 35 -295.516441 0.356E-03 0.886165 0.273E-02 0.025456 0.542E-04 14.6714 41 -295.516531 0.323E-03 0.886169 0.242E-02 0.025482 0.512E-04 15.8468 45 -295.516553 0.319E-03 0.885672 0.226E-02 0.025498 0.507E-04 16.8823 50 -295.516655 0.300E-03 0.886592 0.214E-02 0.025510 0.472E-04 17.9399 58 -295.516444 0.289E-03 0.885105 0.209E-02 0.025480 0.438E-04 19.0086 68 -295.516399 0.251E-03 0.884746 0.180E-02 0.025474 0.382E-04 20.0667 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.547264881763829E-002 ------- .. >>>>> [ RES MEM : 3.030144 GB ] [ VIRT MEM : 13.067009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158.256906 s ] [ CPU TIME: 11793.521538 s ] <<<<< .. * Number of generators 40960 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.030144 GB ] [ VIRT MEM : 13.067009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 158.259652 s ] [ CPU TIME: 11793.596651 s ] <<<<< .. * Number of selectors 40960 * pt2_n_tasks_max 5 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8813700201526962 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.37238798 # PT2 -0.14401615 0.00023074 # rPT2 -0.14043880 0.00022501 # # E+PT2 -295.51640413 0.00023074 # E+rPT2 -295.51282678 0.00022501 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 6.693596010147341E-003 E = -295.372387977161 Variance = 0.884901479529538 +/- 1.660539133491403E-003 PT norm = 0.159601531376232 +/- 1.105406757678995E-004 PT2 = -0.144016150191066 +/- 2.307410367291345E-004 rPT2 = -0.140438801909652 +/- 2.250094500279233E-004 E+PT2 = -295.516404127352 +/- 2.307410367291345E-004 E+rPT2 = -295.512826779071 +/- 2.250094500279233E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.68530918744 Vee = 312.399673340572 Vecp = 0.000000000000000E+000 T = 295.055573486689 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1627 -295.56264473 -0.1908 -295.56187416 -0.2242 -295.56161975 -0.2647 -295.55999098 -0.3129 -295.55633604 -0.3628 -295.55358267 -0.4131 -295.55211386 =========== =================== * Number of unique alpha determinants 13624 * Number of unique beta determinants 13624 .. >>>>> [ RES MEM : 3.035271 GB ] [ VIRT MEM : 13.067009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 159.212527 s ] [ CPU TIME: 11871.838021 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 128 * Memory(Gb) 0.1864011324942112 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.3723879772 0.006694 0.518E-02 1 -295.3965003156 0.005673 0.316E-03 2 -295.3969389025 0.005719 0.340E-04 3 -295.3970088234 0.005766 0.159E-05 4 -295.3970141324 0.005768 0.162E-06 5 -295.3970146120 0.005767 0.145E-07 6 -295.3970146562 0.005768 0.130E-08 7 -295.3970146601 0.005769 0.116E-09 8 -295.3970146605 0.005769 0.109E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 3.117802 GB ] [ VIRT MEM : 13.166142 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.116937 s ] [ CPU TIME: 11987.029644 s ] <<<<< .. .. >>>>> [ RES MEM : 3.081238 GB ] [ VIRT MEM : 13.106564 GB ] <<<<< .. .. >>>>> [ WALL TIME: 160.122464 s ] [ CPU TIME: 11987.740751 s ] <<<<< .. * Energy of state 1 -295.3970146604913 * S^2 of state 1 0.5769225031615689E-02 * Saved determinants 81920 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 3.043671 GB ] [ VIRT MEM : 13.067009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 163.307063 s ] [ CPU TIME: 12125.584953 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.043671 GB ] [ VIRT MEM : 13.067009 GB ] <<<<< .. .. >>>>> [ WALL TIME: 163.339488 s ] [ CPU TIME: 12129.445654 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * PT2 Energy denominator -295.3970146604913 .. >>>>> [ RES MEM : 3.057068 GB ] [ VIRT MEM : 13.080532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 163.362949 s ] [ CPU TIME: 12132.449786 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 .. >>>>> [ RES MEM : 3.057068 GB ] [ VIRT MEM : 13.080532 GB ] <<<<< .. .. >>>>> [ WALL TIME: 163.365182 s ] [ CPU TIME: 12132.736168 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 * Number of tasks 93210 * Number of fragmented tasks 4787 * Number of threads for PT2 128 * Memory (Gb) 1.580459029972553 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.524055 0.199E-02 0.814582 0.139E-01 0.021319 0.326E-03 7.8376 4 -295.522561 0.208E-02 0.800584 0.180E-01 0.021187 0.258E-03 9.3603 5 -295.522094 0.167E-02 0.800346 0.137E-01 0.021054 0.246E-03 10.7008 6 -295.521098 0.176E-02 0.792587 0.147E-01 0.020924 0.238E-03 11.7100 7 -295.521178 0.142E-02 0.791508 0.115E-01 0.020972 0.203E-03 12.7225 8 -295.520971 0.124E-02 0.788907 0.100E-01 0.020962 0.173E-03 13.9595 10 -295.520935 0.972E-03 0.789187 0.778E-02 0.020959 0.137E-03 15.3556 12 -295.521471 0.111E-02 0.792904 0.781E-02 0.021039 0.175E-03 16.4854 14 -295.521667 0.107E-02 0.794499 0.777E-02 0.021059 0.163E-03 17.6366 17 -295.521188 0.920E-03 0.792472 0.688E-02 0.020965 0.134E-03 18.6537 19 -295.521441 0.839E-03 0.794614 0.631E-02 0.020995 0.121E-03 20.0007 21 -295.521503 0.736E-03 0.795467 0.539E-02 0.020995 0.110E-03 21.1149 23 -295.521716 0.702E-03 0.797316 0.519E-02 0.021022 0.104E-03 22.1977 27 -295.521678 0.650E-03 0.797098 0.464E-02 0.021015 0.991E-04 23.8661 28 -295.521750 0.623E-03 0.797605 0.447E-02 0.021024 0.946E-04 24.8969 30 -295.521809 0.578E-03 0.798522 0.412E-02 0.021024 0.875E-04 26.0162 33 -295.522192 0.563E-03 0.801330 0.399E-02 0.021080 0.866E-04 27.2805 36 -295.521854 0.543E-03 0.798772 0.390E-02 0.021034 0.814E-04 28.6986 40 -295.521905 0.493E-03 0.798922 0.354E-02 0.021044 0.737E-04 29.7807 42 -295.522034 0.498E-03 0.799959 0.353E-02 0.021063 0.749E-04 30.8627 45 -295.522210 0.484E-03 0.801633 0.350E-02 0.021081 0.721E-04 32.0772 49 -295.522554 0.487E-03 0.804285 0.353E-02 0.021127 0.718E-04 33.3403 53 -295.522486 0.451E-03 0.803567 0.325E-02 0.021122 0.667E-04 34.4136 58 -295.522279 0.394E-03 0.801823 0.281E-02 0.021098 0.590E-04 35.6654 63 -295.522404 0.387E-03 0.802886 0.278E-02 0.021111 0.576E-04 37.0275 69 -295.522370 0.363E-03 0.802719 0.260E-02 0.021106 0.541E-04 38.1491 74 -295.522408 0.340E-03 0.803058 0.245E-02 0.021109 0.503E-04 39.2061 78 -295.522365 0.305E-03 0.802675 0.223E-02 0.021105 0.449E-04 40.4757 84 -295.522466 0.280E-03 0.803663 0.205E-02 0.021115 0.410E-04 41.7642 89 -295.522440 0.266E-03 0.803458 0.196E-02 0.021112 0.388E-04 42.9496 94 -295.522442 0.256E-03 0.803752 0.189E-02 0.021108 0.373E-04 43.9606 98 -295.522416 0.252E-03 0.803591 0.185E-02 0.021104 0.371E-04 44.9685 104 -295.522397 0.242E-03 0.803389 0.175E-02 0.021103 0.361E-04 46.3093 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 2.111501861675133E-002 ------- .. >>>>> [ RES MEM : 4.191227 GB ] [ VIRT MEM : 14.297932 GB ] <<<<< .. .. >>>>> [ WALL TIME: 210.828146 s ] [ CPU TIME: 18170.135521 s ] <<<<< .. * Number of generators 81920 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.191227 GB ] [ VIRT MEM : 14.297932 GB ] <<<<< .. .. >>>>> [ WALL TIME: 210.831046 s ] [ CPU TIME: 18170.239718 s ] <<<<< .. * Number of selectors 81920 * pt2_n_tasks_max 9 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.8968359680373987 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.39701466 # PT2 -0.12545043 0.00023704 # rPT2 -0.12285632 0.00023214 # # E+PT2 -295.52246509 0.00023704 # E+rPT2 -295.51987098 0.00023214 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 5.769225031615689E-003 E = -295.397014660491 Variance = 0.803763379370561 +/- 1.713117225467536E-003 PT norm = 0.145310077478306 +/- 1.223156581712735E-004 PT2 = -0.125450430267143 +/- 2.370415898910074E-004 rPT2 = -0.122856316849677 +/- 2.321399505142082E-004 E+PT2 = -295.522465090758 +/- 2.370415898910074E-004 E+rPT2 = -295.519870977341 +/- 2.321399505142082E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.71047612647 Vee = 312.363229290265 Vecp = 0.000000000000000E+000 T = 295.092557792695 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1404 -295.56909179 -0.1627 -295.56566154 -0.1908 -295.56386825 -0.2242 -295.56298773 -0.2647 -295.56136783 -0.3129 -295.55817961 -0.3628 -295.55559607 =========== =================== * Number of unique alpha determinants 23593 * Number of unique beta determinants 23594 .. >>>>> [ RES MEM : 4.207558 GB ] [ VIRT MEM : 14.297932 GB ] <<<<< .. .. >>>>> [ WALL TIME: 229.509849 s ] [ CPU TIME: 18383.022980 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 128 * Memory(Gb) 0.3534790985286236 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.3970146605 0.005769 0.403E-02 1 -295.4172226056 0.005351 0.343E-03 2 -295.4176120609 0.005457 0.279E-04 3 -295.4176795170 0.005530 0.179E-05 4 -295.4176857913 0.005565 0.228E-06 5 -295.4176864821 0.005572 0.253E-07 6 -295.4176865625 0.005575 0.270E-08 7 -295.4176865711 0.005575 0.269E-09 8 -295.4176865719 0.005576 0.302E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.358906 GB ] [ VIRT MEM : 14.494720 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.650287 s ] [ CPU TIME: 18813.214191 s ] <<<<< .. .. >>>>> [ RES MEM : 4.285679 GB ] [ VIRT MEM : 14.376549 GB ] <<<<< .. .. >>>>> [ WALL TIME: 372.661035 s ] [ CPU TIME: 18814.594339 s ] <<<<< .. * Energy of state 1 -295.4176865719270 * S^2 of state 1 0.5575583878047275E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.201427 GB ] [ VIRT MEM : 14.297932 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.598693 s ] [ CPU TIME: 18972.487058 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.201492 GB ] [ VIRT MEM : 14.295479 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.708279 s ] [ CPU TIME: 18986.051655 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * PT2 Energy denominator -295.4176865719270 .. >>>>> [ RES MEM : 4.222244 GB ] [ VIRT MEM : 14.315994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.775407 s ] [ CPU TIME: 18994.644684 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.222244 GB ] [ VIRT MEM : 14.315994 GB ] <<<<< .. .. >>>>> [ WALL TIME: 376.777911 s ] [ CPU TIME: 18994.964890 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 * Number of tasks 184040 * Number of fragmented tasks 5481 * Number of threads for PT2 128 * Memory (Gb) 3.152422066032886 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.528700 0.171E-02 0.740694 0.222E-01 0.017831 0.237E-03 27.6676 4 -295.527304 0.195E-02 0.730749 0.186E-01 0.017633 0.271E-03 32.5958 5 -295.527805 0.158E-02 0.736141 0.153E-01 0.017673 0.209E-03 36.6607 6 -295.527950 0.129E-02 0.733380 0.127E-01 0.017769 0.195E-03 41.2623 7 -295.528390 0.118E-02 0.735814 0.110E-01 0.017851 0.180E-03 43.8878 8 -295.527631 0.129E-02 0.729542 0.115E-01 0.017757 0.184E-03 47.2885 9 -295.527501 0.115E-02 0.730060 0.101E-01 0.017717 0.167E-03 51.1084 11 -295.527882 0.959E-03 0.733642 0.848E-02 0.017764 0.141E-03 52.7069 12 -295.528234 0.955E-03 0.738226 0.907E-02 0.017773 0.129E-03 54.7752 13 -295.528196 0.866E-03 0.736024 0.824E-02 0.017804 0.122E-03 56.5685 14 -295.528301 0.811E-03 0.737002 0.754E-02 0.017817 0.115E-03 58.4860 15 -295.528012 0.806E-03 0.734523 0.746E-02 0.017782 0.111E-03 60.6430 18 -295.527738 0.747E-03 0.733096 0.638E-02 0.017732 0.110E-03 63.3624 19 -295.527351 0.794E-03 0.729852 0.663E-02 0.017686 0.112E-03 65.4518 20 -295.527340 0.754E-03 0.729503 0.632E-02 0.017688 0.107E-03 67.3511 22 -295.527494 0.699E-03 0.729925 0.575E-02 0.017722 0.100E-03 69.3401 23 -295.527262 0.708E-03 0.728083 0.580E-02 0.017693 0.100E-03 70.4909 24 -295.527130 0.675E-03 0.726780 0.551E-02 0.017682 0.952E-04 72.0692 26 -295.527286 0.667E-03 0.727605 0.508E-02 0.017711 0.101E-03 74.0119 27 -295.527484 0.671E-03 0.729827 0.520E-02 0.017726 0.989E-04 76.3528 28 -295.527299 0.673E-03 0.728545 0.517E-02 0.017699 0.993E-04 78.4438 29 -295.527414 0.654E-03 0.729299 0.500E-02 0.017716 0.961E-04 80.3985 30 -295.527437 0.636E-03 0.728895 0.481E-02 0.017730 0.943E-04 82.4339 32 -295.527398 0.600E-03 0.728265 0.450E-02 0.017731 0.897E-04 84.8653 34 -295.527302 0.577E-03 0.727420 0.429E-02 0.017721 0.859E-04 87.2514 36 -295.527191 0.551E-03 0.726462 0.411E-02 0.017706 0.818E-04 88.6654 37 -295.527102 0.533E-03 0.726314 0.386E-02 0.017685 0.812E-04 90.0571 40 -295.527382 0.516E-03 0.728774 0.375E-02 0.017718 0.782E-04 91.8822 41 -295.527375 0.492E-03 0.728585 0.356E-02 0.017718 0.750E-04 93.2618 42 -295.527321 0.483E-03 0.728358 0.349E-02 0.017708 0.739E-04 94.9470 43 -295.527417 0.482E-03 0.728993 0.346E-02 0.017723 0.737E-04 96.2523 45 -295.527365 0.460E-03 0.728315 0.329E-02 0.017721 0.702E-04 97.9312 47 -295.527364 0.459E-03 0.728099 0.333E-02 0.017725 0.690E-04 99.0688 49 -295.527408 0.436E-03 0.728310 0.313E-02 0.017732 0.659E-04 100.4974 50 -295.527404 0.427E-03 0.728185 0.307E-02 0.017734 0.645E-04 101.5749 52 -295.527440 0.415E-03 0.728509 0.299E-02 0.017737 0.625E-04 103.3928 54 -295.527266 0.411E-03 0.726962 0.300E-02 0.017717 0.613E-04 104.4465 55 -295.527290 0.404E-03 0.727200 0.296E-02 0.017719 0.602E-04 105.4824 58 -295.527235 0.378E-03 0.726812 0.279E-02 0.017712 0.556E-04 106.6389 61 -295.527150 0.376E-03 0.726020 0.278E-02 0.017703 0.551E-04 107.8825 63 -295.527135 0.371E-03 0.725848 0.274E-02 0.017702 0.544E-04 109.5430 65 -295.527254 0.357E-03 0.726547 0.259E-02 0.017722 0.536E-04 110.6547 69 -295.527255 0.340E-03 0.726498 0.245E-02 0.017723 0.515E-04 112.1094 71 -295.527141 0.334E-03 0.725730 0.242E-02 0.017706 0.502E-04 113.3919 74 -295.527187 0.323E-03 0.726258 0.236E-02 0.017709 0.484E-04 115.3162 77 -295.527153 0.304E-03 0.725987 0.221E-02 0.017704 0.457E-04 117.0940 80 -295.527248 0.304E-03 0.726716 0.224E-02 0.017717 0.451E-04 119.2946 84 -295.527252 0.292E-03 0.726895 0.215E-02 0.017714 0.434E-04 121.0145 86 -295.527323 0.290E-03 0.727526 0.215E-02 0.017722 0.429E-04 122.8892 89 -295.527271 0.284E-03 0.727144 0.210E-02 0.017715 0.419E-04 124.4174 92 -295.527184 0.282E-03 0.726544 0.211E-02 0.017702 0.413E-04 127.0459 97 -295.527107 0.279E-03 0.726088 0.208E-02 0.017689 0.409E-04 128.5556 100 -295.527173 0.282E-03 0.726736 0.211E-02 0.017695 0.411E-04 129.5777 103 -295.527179 0.278E-03 0.726620 0.209E-02 0.017699 0.403E-04 130.9615 105 -295.527162 0.274E-03 0.726439 0.207E-02 0.017697 0.396E-04 132.2179 110 -295.527211 0.262E-03 0.726798 0.196E-02 0.017704 0.380E-04 133.7835 113 -295.527176 0.256E-03 0.726521 0.192E-02 0.017699 0.372E-04 135.2929 115 -295.527158 0.254E-03 0.726340 0.190E-02 0.017698 0.368E-04 136.4145 120 -295.527181 0.244E-03 0.726637 0.185E-02 0.017698 0.349E-04 138.0328 122 -295.527194 0.241E-03 0.726806 0.182E-02 0.017699 0.345E-04 139.1775 124 -295.527185 0.238E-03 0.726803 0.180E-02 0.017697 0.341E-04 140.7324 126 -295.527183 0.236E-03 0.726656 0.180E-02 0.017699 0.339E-04 142.2002 129 -295.527198 0.231E-03 0.726851 0.176E-02 0.017700 0.332E-04 143.4932 134 -295.527109 0.227E-03 0.726062 0.172E-02 0.017690 0.325E-04 145.2439 137 -295.527081 0.223E-03 0.725826 0.170E-02 0.017686 0.320E-04 146.7993 141 -295.527145 0.222E-03 0.726452 0.170E-02 0.017693 0.317E-04 148.0893 143 -295.527140 0.220E-03 0.726404 0.168E-02 0.017692 0.313E-04 149.4971 146 -295.527176 0.218E-03 0.726706 0.167E-02 0.017697 0.309E-04 150.6006 148 -295.527200 0.220E-03 0.726873 0.169E-02 0.017700 0.311E-04 151.6322 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.770003309421182E-002 ------- .. >>>>> [ RES MEM : 4.396191 GB ] [ VIRT MEM : 14.433487 GB ] <<<<< .. .. >>>>> [ WALL TIME: 529.347175 s ] [ CPU TIME: 38406.469022 s ] <<<<< .. * Number of generators 163840 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.396191 GB ] [ VIRT MEM : 14.433487 GB ] <<<<< .. .. >>>>> [ WALL TIME: 529.350331 s ] [ CPU TIME: 38406.472078 s ] <<<<< .. * Number of selectors 163840 * pt2_n_tasks_max 17 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9100495764265774 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.41768657 # PT2 -0.10951301 0.00021980 # rPT2 -0.10760834 0.00021598 # # E+PT2 -295.52719958 0.00021980 # E+rPT2 -295.52529491 0.00021598 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 5.575583878047275E-003 E = -295.417686571927 Variance = 0.726873178998279 +/- 1.685595328969371E-003 PT norm = 0.133041471332107 +/- 1.169171531040960E-004 PT2 = -0.109513008120734 +/- 2.197981035981462E-004 rPT2 = -0.107608336994714 +/- 2.159753330555299E-004 E+PT2 = -295.527199580048 +/- 2.197981035981462E-004 E+rPT2 = -295.525294908922 +/- 2.159753330555299E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.73438660183 Vee = 312.331556789489 Vecp = 0.000000000000000E+000 T = 295.127468857396 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1229 -295.56357278 -0.1404 -295.56634933 -0.1627 -295.56540369 -0.1908 -295.56425624 -0.2242 -295.56348316 -0.2647 -295.56209199 -0.3129 -295.55936255 =========== =================== * Number of unique alpha determinants 41066 * Number of unique beta determinants 41069 .. >>>>> [ RES MEM : 4.506653 GB ] [ VIRT MEM : 14.529621 GB ] <<<<< .. .. >>>>> [ WALL TIME: 569.597079 s ] [ CPU TIME: 38646.999825 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 128 * Memory(Gb) 0.6746964082121849 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.4176865719 0.005576 0.331E-02 1 -295.4352323119 0.005197 0.316E-03 2 -295.4355874510 0.005256 0.217E-04 3 -295.4356434823 0.005319 0.266E-05 4 -295.4356529281 0.005354 0.464E-06 5 -295.4356545020 0.005366 0.698E-07 6 -295.4356547326 0.005372 0.970E-08 7 -295.4356547644 0.005375 0.135E-08 8 -295.4356547687 0.005375 0.196E-09 9 -295.4356547693 0.005376 0.303E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 4.820129 GB ] [ VIRT MEM : 14.921722 GB ] <<<<< .. .. >>>>> [ WALL TIME: 962.239806 s ] [ CPU TIME: 39403.960916 s ] <<<<< .. .. >>>>> [ RES MEM : 4.502712 GB ] [ VIRT MEM : 14.529621 GB ] <<<<< .. .. >>>>> [ WALL TIME: 962.276668 s ] [ CPU TIME: 39408.678679 s ] <<<<< .. * Energy of state 1 -295.4356547692907 * S^2 of state 1 0.5375839308875142E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.495304 GB ] [ VIRT MEM : 14.529621 GB ] <<<<< .. .. >>>>> [ WALL TIME: 967.433856 s ] [ CPU TIME: 39568.809126 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.500011 GB ] [ VIRT MEM : 14.527550 GB ] <<<<< .. .. >>>>> [ WALL TIME: 967.672763 s ] [ CPU TIME: 39597.023973 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * PT2 Energy denominator -295.4356547692907 .. >>>>> [ RES MEM : 4.543114 GB ] [ VIRT MEM : 14.567596 GB ] <<<<< .. .. >>>>> [ WALL TIME: 967.779677 s ] [ CPU TIME: 39610.709228 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.544155 GB ] [ VIRT MEM : 14.567596 GB ] <<<<< .. .. >>>>> [ WALL TIME: 967.796100 s ] [ CPU TIME: 39612.811032 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 * Number of tasks 360924 * Number of fragmented tasks 6225 * Number of threads for PT2 128 * Memory (Gb) 6.296348138153553 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.532319 0.624E-03 0.669753 0.622E-02 0.014918 0.140E-03 62.8776 4 -295.532644 0.569E-03 0.670517 0.491E-02 0.015004 0.120E-03 73.6081 5 -295.532815 0.467E-03 0.669552 0.392E-02 0.015076 0.122E-03 82.5267 6 -295.532684 0.400E-03 0.669241 0.332E-02 0.015045 0.104E-03 91.5839 7 -295.532229 0.582E-03 0.665441 0.484E-02 0.014982 0.109E-03 96.5669 8 -295.532263 0.503E-03 0.663851 0.416E-02 0.015021 0.993E-04 104.7347 9 -295.532862 0.767E-03 0.667064 0.525E-02 0.015134 0.142E-03 112.5219 10 -295.532403 0.819E-03 0.661559 0.698E-02 0.015112 0.131E-03 113.8274 11 -295.532667 0.784E-03 0.663479 0.659E-02 0.015147 0.123E-03 116.4866 12 -295.532890 0.750E-03 0.665704 0.635E-02 0.015162 0.114E-03 120.9617 13 -295.532875 0.690E-03 0.666098 0.579E-02 0.015153 0.105E-03 123.5341 14 -295.532831 0.641E-03 0.666260 0.540E-02 0.015138 0.974E-04 126.9520 15 -295.532696 0.610E-03 0.665812 0.504E-02 0.015109 0.928E-04 129.9808 17 -295.532555 0.544E-03 0.665332 0.453E-02 0.015082 0.881E-04 131.8712 18 -295.531996 0.759E-03 0.660665 0.613E-02 0.015012 0.110E-03 135.0400 19 -295.532061 0.715E-03 0.662063 0.583E-02 0.015004 0.104E-03 139.9110 20 -295.531813 0.719E-03 0.660584 0.567E-02 0.014963 0.108E-03 143.6179 22 -295.531447 0.728E-03 0.657714 0.575E-02 0.014915 0.107E-03 146.6782 23 -295.531500 0.700E-03 0.657901 0.554E-02 0.014925 0.103E-03 148.3290 24 -295.531656 0.688E-03 0.659135 0.544E-02 0.014944 0.100E-03 151.8844 26 -295.531342 0.678E-03 0.656751 0.527E-02 0.014900 0.987E-04 154.0207 27 -295.531442 0.647E-03 0.656717 0.498E-02 0.014927 0.949E-04 159.0725 28 -295.531420 0.624E-03 0.656536 0.480E-02 0.014926 0.914E-04 162.7360 29 -295.531326 0.623E-03 0.655928 0.490E-02 0.014910 0.892E-04 165.9892 30 -295.531432 0.601E-03 0.656266 0.469E-02 0.014934 0.876E-04 169.2508 31 -295.531577 0.600E-03 0.657671 0.472E-02 0.014948 0.864E-04 170.7187 32 -295.531637 0.592E-03 0.658752 0.470E-02 0.014946 0.851E-04 174.6794 34 -295.531891 0.581E-03 0.660082 0.445E-02 0.014991 0.863E-04 179.1405 35 -295.531851 0.565E-03 0.659490 0.436E-02 0.014991 0.837E-04 180.5165 37 -295.531723 0.563E-03 0.658234 0.440E-02 0.014978 0.817E-04 183.2493 39 -295.531839 0.568E-03 0.659337 0.453E-02 0.014989 0.806E-04 184.7471 40 -295.531858 0.550E-03 0.659457 0.440E-02 0.014992 0.776E-04 186.9095 41 -295.531868 0.533E-03 0.659222 0.425E-02 0.014999 0.754E-04 189.7924 42 -295.531741 0.535E-03 0.658037 0.432E-02 0.014985 0.750E-04 192.4933 43 -295.531864 0.537E-03 0.659188 0.437E-02 0.014998 0.743E-04 194.3008 44 -295.531923 0.517E-03 0.659653 0.423E-02 0.015006 0.716E-04 195.6549 45 -295.531823 0.515E-03 0.658852 0.421E-02 0.014992 0.712E-04 197.2005 47 -295.531984 0.517E-03 0.660601 0.431E-02 0.015005 0.699E-04 200.1009 48 -295.531932 0.509E-03 0.660125 0.425E-02 0.015000 0.686E-04 201.5145 50 -295.531911 0.504E-03 0.659845 0.423E-02 0.015000 0.675E-04 204.9296 52 -295.531941 0.485E-03 0.660359 0.409E-02 0.014999 0.648E-04 207.0757 53 -295.531894 0.478E-03 0.660079 0.402E-02 0.014991 0.640E-04 208.0758 54 -295.531862 0.470E-03 0.659992 0.394E-02 0.014984 0.632E-04 209.8961 55 -295.531774 0.479E-03 0.659445 0.400E-02 0.014969 0.643E-04 212.7016 58 -295.531710 0.452E-03 0.658761 0.375E-02 0.014964 0.606E-04 214.4604 60 -295.531602 0.458E-03 0.657803 0.380E-02 0.014951 0.610E-04 216.9049 62 -295.531884 0.496E-03 0.659777 0.398E-02 0.014993 0.677E-04 218.1797 63 -295.531908 0.483E-03 0.659766 0.387E-02 0.015000 0.663E-04 219.9748 67 -295.532027 0.459E-03 0.660940 0.371E-02 0.015011 0.626E-04 222.4596 69 -295.531970 0.450E-03 0.660586 0.366E-02 0.015002 0.611E-04 225.2536 71 -295.531905 0.440E-03 0.660149 0.357E-02 0.014993 0.597E-04 227.6549 74 -295.531809 0.427E-03 0.659331 0.346E-02 0.014981 0.579E-04 230.2581 75 -295.531822 0.421E-03 0.659403 0.342E-02 0.014983 0.572E-04 231.7315 77 -295.531731 0.411E-03 0.658705 0.334E-02 0.014970 0.559E-04 234.0223 79 -295.531662 0.404E-03 0.658074 0.329E-02 0.014963 0.547E-04 237.0724 81 -295.531644 0.404E-03 0.658106 0.328E-02 0.014958 0.548E-04 238.3972 82 -295.531617 0.398E-03 0.657884 0.322E-02 0.014954 0.543E-04 239.9137 84 -295.531610 0.396E-03 0.657857 0.320E-02 0.014953 0.538E-04 241.0497 86 -295.531556 0.389E-03 0.657256 0.315E-02 0.014950 0.528E-04 243.1852 87 -295.531520 0.386E-03 0.656829 0.314E-02 0.014948 0.522E-04 245.2224 89 -295.531565 0.379E-03 0.657258 0.308E-02 0.014952 0.514E-04 247.3190 91 -295.531572 0.377E-03 0.657326 0.306E-02 0.014953 0.510E-04 248.9089 92 -295.531576 0.373E-03 0.657392 0.303E-02 0.014953 0.505E-04 250.0546 94 -295.531518 0.357E-03 0.656949 0.290E-02 0.014945 0.484E-04 251.5485 96 -295.531556 0.350E-03 0.657425 0.286E-02 0.014947 0.474E-04 253.3327 97 -295.531541 0.347E-03 0.657303 0.283E-02 0.014945 0.470E-04 254.4473 100 -295.531588 0.339E-03 0.657694 0.276E-02 0.014951 0.460E-04 256.2366 103 -295.531706 0.337E-03 0.658562 0.274E-02 0.014969 0.455E-04 258.6629 104 -295.531743 0.336E-03 0.658842 0.273E-02 0.014975 0.454E-04 261.0182 106 -295.531809 0.333E-03 0.659484 0.272E-02 0.014981 0.449E-04 262.3296 107 -295.531803 0.329E-03 0.659314 0.268E-02 0.014983 0.445E-04 263.3398 109 -295.531758 0.324E-03 0.659079 0.264E-02 0.014975 0.440E-04 264.7076 111 -295.531762 0.319E-03 0.659128 0.259E-02 0.014975 0.432E-04 266.2560 113 -295.531792 0.315E-03 0.659386 0.256E-02 0.014979 0.428E-04 267.6008 114 -295.531828 0.314E-03 0.659700 0.256E-02 0.014983 0.426E-04 269.2420 115 -295.531809 0.312E-03 0.659491 0.254E-02 0.014982 0.423E-04 271.8319 120 -295.531740 0.302E-03 0.658984 0.245E-02 0.014971 0.409E-04 273.9657 122 -295.531708 0.299E-03 0.658679 0.243E-02 0.014968 0.404E-04 275.3779 123 -295.531744 0.298E-03 0.659014 0.243E-02 0.014972 0.403E-04 276.7900 124 -295.531721 0.297E-03 0.658825 0.242E-02 0.014969 0.400E-04 278.5818 125 -295.531690 0.296E-03 0.658544 0.241E-02 0.014966 0.399E-04 280.3148 126 -295.531675 0.292E-03 0.658479 0.238E-02 0.014963 0.393E-04 281.7930 128 -295.531648 0.288E-03 0.658239 0.235E-02 0.014960 0.388E-04 283.6001 131 -295.531689 0.286E-03 0.658590 0.234E-02 0.014966 0.385E-04 284.8635 134 -295.531732 0.293E-03 0.658704 0.237E-02 0.014976 0.397E-04 286.3771 135 -295.531726 0.291E-03 0.658691 0.235E-02 0.014974 0.394E-04 287.7988 137 -295.531715 0.288E-03 0.658649 0.232E-02 0.014972 0.390E-04 289.7240 138 -295.531689 0.287E-03 0.658419 0.231E-02 0.014969 0.388E-04 290.9264 141 -295.531664 0.284E-03 0.658221 0.229E-02 0.014965 0.384E-04 292.7362 143 -295.531712 0.283E-03 0.658616 0.228E-02 0.014972 0.383E-04 295.1725 145 -295.531708 0.284E-03 0.658585 0.228E-02 0.014971 0.384E-04 296.2745 146 -295.531703 0.282E-03 0.658496 0.226E-02 0.014971 0.381E-04 297.5174 147 -295.531739 0.282E-03 0.658742 0.226E-02 0.014977 0.382E-04 298.7752 149 -295.531748 0.279E-03 0.658735 0.223E-02 0.014979 0.379E-04 300.6904 152 -295.531761 0.275E-03 0.658854 0.221E-02 0.014980 0.373E-04 303.1009 153 -295.531754 0.273E-03 0.658687 0.220E-02 0.014981 0.369E-04 304.5580 154 -295.531769 0.272E-03 0.658792 0.219E-02 0.014984 0.368E-04 305.7860 155 -295.531747 0.271E-03 0.658635 0.218E-02 0.014980 0.367E-04 307.7145 158 -295.531714 0.270E-03 0.658369 0.216E-02 0.014976 0.366E-04 309.1353 160 -295.531748 0.268E-03 0.658670 0.215E-02 0.014980 0.363E-04 311.0319 162 -295.531757 0.265E-03 0.658734 0.213E-02 0.014981 0.358E-04 312.3355 163 -295.531748 0.264E-03 0.658631 0.212E-02 0.014980 0.356E-04 313.6361 167 -295.531685 0.264E-03 0.658151 0.213E-02 0.014972 0.356E-04 316.2345 169 -295.531733 0.264E-03 0.658518 0.213E-02 0.014978 0.354E-04 317.7935 170 -295.531717 0.263E-03 0.658416 0.212E-02 0.014976 0.353E-04 318.8311 171 -295.531768 0.262E-03 0.658786 0.211E-02 0.014983 0.352E-04 320.1099 172 -295.531788 0.261E-03 0.658959 0.211E-02 0.014986 0.351E-04 321.2116 174 -295.531789 0.259E-03 0.658971 0.209E-02 0.014986 0.347E-04 322.7933 175 -295.531783 0.257E-03 0.658882 0.208E-02 0.014985 0.345E-04 324.2866 177 -295.531812 0.255E-03 0.659136 0.206E-02 0.014989 0.342E-04 325.5442 181 -295.531751 0.259E-03 0.658618 0.209E-02 0.014981 0.347E-04 327.6366 182 -295.531764 0.258E-03 0.658705 0.208E-02 0.014983 0.346E-04 329.4027 186 -295.531749 0.253E-03 0.658536 0.204E-02 0.014982 0.339E-04 330.7416 188 -295.531783 0.252E-03 0.658762 0.203E-02 0.014987 0.338E-04 332.6684 191 -295.531758 0.249E-03 0.658559 0.200E-02 0.014984 0.333E-04 335.0398 193 -295.531745 0.247E-03 0.658496 0.198E-02 0.014982 0.331E-04 336.2984 195 -295.531729 0.245E-03 0.658398 0.197E-02 0.014979 0.328E-04 337.5900 198 -295.531733 0.242E-03 0.658503 0.195E-02 0.014979 0.325E-04 339.7062 201 -295.531741 0.239E-03 0.658552 0.192E-02 0.014980 0.321E-04 340.9407 205 -295.531722 0.236E-03 0.658413 0.190E-02 0.014977 0.317E-04 342.9770 208 -295.531669 0.237E-03 0.657951 0.190E-02 0.014971 0.321E-04 344.5876 212 -295.531763 0.243E-03 0.658613 0.192E-02 0.014985 0.330E-04 346.1246 215 -295.531770 0.240E-03 0.658685 0.190E-02 0.014986 0.327E-04 348.3213 217 -295.531757 0.238E-03 0.658645 0.189E-02 0.014983 0.324E-04 349.6487 220 -295.531754 0.235E-03 0.658614 0.186E-02 0.014983 0.320E-04 351.2336 223 -295.531752 0.230E-03 0.658640 0.181E-02 0.014982 0.315E-04 352.7433 224 -295.531792 0.232E-03 0.658916 0.183E-02 0.014988 0.319E-04 354.0683 227 -295.531846 0.238E-03 0.659266 0.185E-02 0.014996 0.328E-04 355.3540 228 -295.531826 0.237E-03 0.659114 0.185E-02 0.014993 0.328E-04 356.5554 231 -295.531865 0.236E-03 0.659371 0.184E-02 0.014999 0.326E-04 358.3111 232 -295.531865 0.235E-03 0.659396 0.184E-02 0.014999 0.325E-04 360.1151 236 -295.531816 0.222E-03 0.659019 0.173E-02 0.014992 0.307E-04 361.1430 241 -295.531803 0.218E-03 0.658882 0.170E-02 0.014991 0.301E-04 362.4542 242 -295.531835 0.219E-03 0.659140 0.171E-02 0.014995 0.302E-04 363.6546 245 -295.531859 0.218E-03 0.659334 0.170E-02 0.014998 0.301E-04 364.9227 247 -295.531894 0.217E-03 0.659573 0.169E-02 0.015003 0.300E-04 366.1651 250 -295.531897 0.215E-03 0.659572 0.167E-02 0.015004 0.298E-04 367.3529 251 -295.531896 0.214E-03 0.659569 0.167E-02 0.015004 0.297E-04 368.6038 254 -295.531851 0.213E-03 0.659229 0.166E-02 0.014998 0.295E-04 370.3461 257 -295.531854 0.211E-03 0.659283 0.164E-02 0.014998 0.292E-04 371.5924 259 -295.531875 0.211E-03 0.659473 0.165E-02 0.015000 0.291E-04 373.4804 263 -295.531837 0.210E-03 0.659135 0.164E-02 0.014996 0.289E-04 376.2324 266 -295.531807 0.210E-03 0.658869 0.164E-02 0.014993 0.289E-04 377.2916 268 -295.531793 0.208E-03 0.658737 0.163E-02 0.014991 0.287E-04 378.3975 270 -295.531796 0.207E-03 0.658750 0.162E-02 0.014992 0.285E-04 379.6317 272 -295.531813 0.206E-03 0.658845 0.161E-02 0.014994 0.284E-04 380.8148 275 -295.531813 0.205E-03 0.658847 0.160E-02 0.014994 0.283E-04 382.1006 278 -295.531850 0.204E-03 0.659126 0.159E-02 0.015000 0.281E-04 383.1046 280 -295.531890 0.205E-03 0.659406 0.159E-02 0.015005 0.283E-04 384.4427 284 -295.531907 0.199E-03 0.659506 0.155E-02 0.015008 0.276E-04 386.6528 287 -295.531867 0.199E-03 0.659197 0.154E-02 0.015003 0.275E-04 387.8324 291 -295.531882 0.196E-03 0.659351 0.152E-02 0.015004 0.272E-04 389.1358 293 -295.531884 0.195E-03 0.659364 0.152E-02 0.015004 0.271E-04 390.4968 296 -295.531870 0.194E-03 0.659270 0.151E-02 0.015002 0.269E-04 391.8499 299 -295.531903 0.193E-03 0.659519 0.150E-02 0.015007 0.268E-04 393.7580 302 -295.531929 0.190E-03 0.659739 0.147E-02 0.015010 0.263E-04 395.0756 305 -295.531930 0.188E-03 0.659780 0.146E-02 0.015009 0.261E-04 396.4786 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.501062875202707E-002 ------- .. >>>>> [ RES MEM : 7.789509 GB ] [ VIRT MEM : 18.188568 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.232483 s ] [ CPU TIME: 90407.875507 s ] <<<<< .. * Number of generators 327680 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 7.789509 GB ] [ VIRT MEM : 18.188568 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1366.239362 s ] [ CPU TIME: 90407.882301 s ] <<<<< .. * Number of selectors 327680 * pt2_n_tasks_max 33 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9210496248963013 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.43565477 # PT2 -0.09628502 0.00018805 # rPT2 -0.09486110 0.00018527 # # E+PT2 -295.53193979 0.00018805 # E+rPT2 -295.53051587 0.00018527 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 5.375839308875142E-003 E = -295.435654769291 Variance = 0.659867087978767 +/- 1.457928354070509E-003 PT norm = 0.122517871153669 +/- 1.064032138359761E-004 PT2 = -9.628502131603255E-002 +/- 1.880489967481747E-004 rPT2 = -9.486109661178289E-002 +/- 1.852680074684382E-004 E+PT2 = -295.531939790607 +/- 1.880489967481747E-004 E+rPT2 = -295.530515865903 +/- 1.852680074684382E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.73749739820 Vee = 312.293061599561 Vecp = 0.000000000000000E+000 T = 295.151106646327 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1076 -295.56936864 -0.1229 -295.56637512 -0.1404 -295.56693468 -0.1627 -295.56607622 -0.1908 -295.56501446 -0.2242 -295.56420559 -0.2647 -295.56291154 =========== =================== * Number of unique alpha determinants 71080 * Number of unique beta determinants 71080 .. >>>>> [ RES MEM : 4.771488 GB ] [ VIRT MEM : 14.737118 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1468.668412 s ] [ CPU TIME: 90688.697376 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 128 * Memory(Gb) 1.291206542402506 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.4356547693 0.005376 0.284E-02 1 -295.4515119400 0.005158 0.254E-03 2 -295.4518264421 0.005200 0.171E-04 3 -295.4518750677 0.005270 0.314E-05 4 -295.4518861359 0.005308 0.607E-06 5 -295.4518884028 0.005323 0.110E-06 6 -295.4518887920 0.005331 0.185E-07 7 -295.4518888557 0.005335 0.298E-08 8 -295.4518888657 0.005337 0.492E-09 9 -295.4518888674 0.005338 0.893E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.401157 GB ] [ VIRT MEM : 15.514328 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2506.604453 s ] [ CPU TIME: 92406.652652 s ] <<<<< .. .. >>>>> [ RES MEM : 4.766357 GB ] [ VIRT MEM : 14.731602 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2506.663248 s ] [ CPU TIME: 92414.174883 s ] <<<<< .. * Energy of state 1 -295.4518888673538 * S^2 of state 1 0.5338213522090567E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.755413 GB ] [ VIRT MEM : 14.731602 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2512.362084 s ] [ CPU TIME: 92579.755040 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.751869 GB ] [ VIRT MEM : 14.714096 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2512.774496 s ] [ CPU TIME: 92631.526316 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 * PT2 Energy denominator -295.4518888673538 .. >>>>> [ RES MEM : 4.826530 GB ] [ VIRT MEM : 14.789295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2512.989239 s ] [ CPU TIME: 92659.004496 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.826530 GB ] [ VIRT MEM : 14.789295 GB ] <<<<< .. .. >>>>> [ WALL TIME: 2512.997625 s ] [ CPU TIME: 92660.079772 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 * Number of tasks 722483 * Number of fragmented tasks 7029 * Number of threads for PT2 128 * Memory (Gb) 12.58426653094590 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.536016 0.350E-03 0.600195 0.288E-02 0.012591 0.111E-03 138.9277 4 -295.535695 0.437E-03 0.593476 0.750E-02 0.012608 0.679E-04 161.7743 5 -295.534429 0.138E-02 0.582987 0.125E-01 0.012454 0.174E-03 182.1139 6 -295.534775 0.118E-02 0.587572 0.111E-01 0.012466 0.141E-03 201.3368 7 -295.535141 0.106E-02 0.589842 0.962E-02 0.012524 0.133E-03 211.5980 8 -295.535451 0.969E-03 0.590395 0.819E-02 0.012597 0.136E-03 230.0547 9 -295.535467 0.859E-03 0.590562 0.728E-02 0.012597 0.121E-03 243.1428 10 -295.535594 0.772E-03 0.591276 0.653E-02 0.012619 0.111E-03 248.6508 11 -295.535440 0.711E-03 0.589122 0.624E-02 0.012613 0.101E-03 252.8121 12 -295.535637 0.687E-03 0.591107 0.598E-02 0.012629 0.955E-04 261.0873 13 -295.536001 0.728E-03 0.594233 0.645E-02 0.012673 0.963E-04 265.1894 14 -295.536815 0.106E-02 0.600428 0.828E-02 0.012786 0.150E-03 272.8872 15 -295.537180 0.106E-02 0.603678 0.841E-02 0.012832 0.150E-03 277.8990 17 -295.537079 0.933E-03 0.602701 0.731E-02 0.012826 0.133E-03 282.4445 18 -295.537279 0.889E-03 0.604388 0.694E-02 0.012849 0.126E-03 287.8615 19 -295.536999 0.886E-03 0.602076 0.696E-02 0.012814 0.124E-03 297.4442 20 -295.536746 0.873E-03 0.599322 0.700E-02 0.012795 0.121E-03 306.4744 21 -295.537168 0.933E-03 0.602573 0.742E-02 0.012856 0.130E-03 308.1419 22 -295.537124 0.898E-03 0.602699 0.712E-02 0.012839 0.126E-03 313.0156 23 -295.536963 0.873E-03 0.601236 0.696E-02 0.012821 0.122E-03 315.9222 24 -295.536963 0.843E-03 0.601172 0.673E-02 0.012820 0.118E-03 321.5177 25 -295.537377 0.911E-03 0.604360 0.721E-02 0.012874 0.125E-03 325.0360 26 -295.537350 0.875E-03 0.604036 0.693E-02 0.012873 0.120E-03 327.2696 27 -295.537043 0.911E-03 0.601525 0.744E-02 0.012833 0.121E-03 337.8212 28 -295.537122 0.882E-03 0.602191 0.720E-02 0.012842 0.117E-03 345.6947 29 -295.537123 0.863E-03 0.602333 0.695E-02 0.012840 0.116E-03 354.1836 30 -295.536869 0.854E-03 0.600274 0.682E-02 0.012808 0.115E-03 359.9340 31 -295.536680 0.847E-03 0.598812 0.676E-02 0.012783 0.114E-03 363.9228 32 -295.536503 0.839E-03 0.597661 0.664E-02 0.012755 0.114E-03 369.3121 33 -295.536486 0.805E-03 0.597538 0.631E-02 0.012753 0.110E-03 373.9346 34 -295.536437 0.782E-03 0.597160 0.613E-02 0.012747 0.107E-03 377.3590 35 -295.536268 0.778E-03 0.595735 0.613E-02 0.012726 0.106E-03 380.3352 36 -295.536298 0.752E-03 0.595834 0.591E-02 0.012731 0.103E-03 383.1783 37 -295.536421 0.742E-03 0.596740 0.582E-02 0.012748 0.102E-03 384.9346 38 -295.536563 0.740E-03 0.597809 0.582E-02 0.012767 0.101E-03 386.6827 39 -295.536670 0.729E-03 0.599084 0.581E-02 0.012774 0.985E-04 389.4818 40 -295.536792 0.733E-03 0.600017 0.583E-02 0.012791 0.987E-04 393.0839 41 -295.536667 0.726E-03 0.599015 0.578E-02 0.012774 0.977E-04 397.8390 42 -295.536775 0.717E-03 0.599750 0.568E-02 0.012790 0.966E-04 401.9050 43 -295.536925 0.727E-03 0.601234 0.588E-02 0.012805 0.964E-04 407.1731 44 -295.537105 0.733E-03 0.602758 0.594E-02 0.012826 0.965E-04 408.3112 45 -295.537179 0.719E-03 0.603054 0.576E-02 0.012842 0.957E-04 410.4157 46 -295.537070 0.711E-03 0.602180 0.570E-02 0.012828 0.947E-04 413.2948 47 -295.537068 0.696E-03 0.602303 0.558E-02 0.012824 0.927E-04 415.4222 48 -295.536907 0.687E-03 0.601120 0.548E-02 0.012802 0.918E-04 418.5669 49 -295.536781 0.683E-03 0.600039 0.544E-02 0.012787 0.914E-04 420.2863 50 -295.536677 0.677E-03 0.598972 0.544E-02 0.012779 0.900E-04 424.3789 51 -295.536745 0.664E-03 0.599447 0.533E-02 0.012788 0.883E-04 428.4600 52 -295.536814 0.655E-03 0.599860 0.524E-02 0.012798 0.873E-04 429.8755 53 -295.536772 0.644E-03 0.599414 0.516E-02 0.012794 0.857E-04 431.8680 54 -295.536717 0.634E-03 0.599057 0.508E-02 0.012786 0.847E-04 434.7506 55 -295.536744 0.623E-03 0.599201 0.499E-02 0.012790 0.832E-04 436.7870 56 -295.536726 0.612E-03 0.599005 0.490E-02 0.012788 0.817E-04 438.0878 58 -295.536777 0.597E-03 0.599365 0.478E-02 0.012795 0.798E-04 441.5016 60 -295.536818 0.569E-03 0.600000 0.459E-02 0.012795 0.758E-04 444.2301 61 -295.536926 0.570E-03 0.600688 0.457E-02 0.012813 0.766E-04 445.7864 62 -295.536934 0.561E-03 0.600875 0.450E-02 0.012813 0.753E-04 448.1060 63 -295.536798 0.554E-03 0.599724 0.442E-02 0.012796 0.748E-04 451.5432 65 -295.536802 0.548E-03 0.599770 0.439E-02 0.012796 0.736E-04 453.2424 67 -295.536822 0.540E-03 0.600046 0.432E-02 0.012796 0.726E-04 454.9534 68 -295.536785 0.533E-03 0.599710 0.427E-02 0.012792 0.717E-04 457.5839 69 -295.536782 0.526E-03 0.599585 0.421E-02 0.012793 0.706E-04 460.5519 71 -295.536718 0.529E-03 0.599162 0.424E-02 0.012783 0.711E-04 464.5296 73 -295.536742 0.516E-03 0.599441 0.413E-02 0.012784 0.693E-04 466.8405 74 -295.536803 0.512E-03 0.599942 0.410E-02 0.012792 0.688E-04 469.8134 75 -295.536744 0.509E-03 0.599412 0.408E-02 0.012786 0.682E-04 471.1339 76 -295.536732 0.502E-03 0.599333 0.403E-02 0.012784 0.673E-04 473.0368 77 -295.536647 0.501E-03 0.598715 0.402E-02 0.012772 0.672E-04 477.3837 78 -295.536639 0.495E-03 0.598774 0.396E-02 0.012769 0.664E-04 479.0232 80 -295.536638 0.483E-03 0.598895 0.388E-02 0.012766 0.648E-04 483.2711 81 -295.536641 0.477E-03 0.598828 0.383E-02 0.012768 0.640E-04 484.3662 82 -295.536646 0.471E-03 0.598878 0.378E-02 0.012769 0.632E-04 486.6637 84 -295.536612 0.454E-03 0.598622 0.362E-02 0.012765 0.614E-04 490.4733 85 -295.536585 0.449E-03 0.598349 0.359E-02 0.012762 0.607E-04 492.3046 86 -295.536653 0.449E-03 0.598788 0.357E-02 0.012773 0.609E-04 495.9473 87 -295.536619 0.446E-03 0.598542 0.354E-02 0.012768 0.604E-04 497.9227 89 -295.536625 0.436E-03 0.598619 0.347E-02 0.012768 0.591E-04 501.7033 91 -295.536541 0.433E-03 0.597954 0.344E-02 0.012757 0.587E-04 505.5144 92 -295.536567 0.429E-03 0.598246 0.343E-02 0.012759 0.578E-04 507.6557 93 -295.536557 0.425E-03 0.598225 0.340E-02 0.012757 0.572E-04 509.1497 95 -295.536555 0.416E-03 0.598188 0.332E-02 0.012757 0.560E-04 511.4354 96 -295.536539 0.412E-03 0.598226 0.329E-02 0.012752 0.556E-04 513.5460 97 -295.536500 0.409E-03 0.597981 0.326E-02 0.012746 0.554E-04 516.1425 98 -295.536519 0.406E-03 0.598105 0.323E-02 0.012749 0.549E-04 517.2104 100 -295.536478 0.405E-03 0.597730 0.325E-02 0.012745 0.545E-04 518.9234 101 -295.536514 0.403E-03 0.597961 0.322E-02 0.012750 0.543E-04 520.5159 103 -295.536496 0.396E-03 0.597803 0.317E-02 0.012749 0.532E-04 523.7009 104 -295.536501 0.392E-03 0.597825 0.314E-02 0.012750 0.527E-04 527.0657 105 -295.536505 0.388E-03 0.597926 0.311E-02 0.012749 0.522E-04 529.9105 107 -295.536493 0.377E-03 0.597997 0.303E-02 0.012745 0.508E-04 531.0598 109 -295.536488 0.370E-03 0.597954 0.297E-02 0.012744 0.499E-04 533.4222 110 -295.536506 0.367E-03 0.598070 0.295E-02 0.012747 0.495E-04 534.9474 111 -295.536443 0.369E-03 0.597601 0.296E-02 0.012737 0.499E-04 537.9574 113 -295.536335 0.373E-03 0.596756 0.299E-02 0.012723 0.504E-04 541.2850 114 -295.536318 0.370E-03 0.596581 0.297E-02 0.012722 0.499E-04 544.8519 116 -295.536396 0.374E-03 0.597184 0.299E-02 0.012732 0.504E-04 546.7329 118 -295.536427 0.368E-03 0.597380 0.294E-02 0.012736 0.497E-04 548.1134 120 -295.536480 0.364E-03 0.597806 0.291E-02 0.012743 0.491E-04 551.3428 122 -295.536427 0.360E-03 0.597359 0.288E-02 0.012737 0.486E-04 553.2808 123 -295.536425 0.357E-03 0.597351 0.286E-02 0.012737 0.482E-04 557.5191 124 -295.536413 0.355E-03 0.597304 0.284E-02 0.012734 0.478E-04 559.7542 125 -295.536439 0.353E-03 0.597493 0.282E-02 0.012738 0.476E-04 563.0960 126 -295.536377 0.356E-03 0.597003 0.284E-02 0.012729 0.479E-04 565.8074 128 -295.536404 0.352E-03 0.597232 0.282E-02 0.012732 0.473E-04 569.0368 131 -295.536391 0.344E-03 0.597170 0.275E-02 0.012730 0.463E-04 572.4356 134 -295.536307 0.342E-03 0.596569 0.273E-02 0.012717 0.461E-04 575.6480 135 -295.536421 0.351E-03 0.597393 0.281E-02 0.012734 0.472E-04 576.7127 136 -295.536396 0.349E-03 0.597186 0.279E-02 0.012731 0.469E-04 578.2783 137 -295.536387 0.346E-03 0.597087 0.278E-02 0.012730 0.466E-04 581.0403 138 -295.536371 0.344E-03 0.596985 0.276E-02 0.012728 0.463E-04 583.0309 139 -295.536378 0.342E-03 0.597108 0.274E-02 0.012728 0.460E-04 584.7248 141 -295.536410 0.338E-03 0.597518 0.272E-02 0.012730 0.453E-04 585.8910 142 -295.536425 0.336E-03 0.597600 0.270E-02 0.012732 0.451E-04 587.9644 143 -295.536383 0.336E-03 0.597275 0.270E-02 0.012727 0.451E-04 590.5370 144 -295.536400 0.334E-03 0.597368 0.268E-02 0.012730 0.449E-04 592.3999 146 -295.536421 0.329E-03 0.597504 0.264E-02 0.012733 0.442E-04 594.6731 147 -295.536467 0.330E-03 0.597784 0.264E-02 0.012740 0.446E-04 596.8689 148 -295.536466 0.328E-03 0.597689 0.262E-02 0.012742 0.443E-04 598.6994 149 -295.536501 0.328E-03 0.597945 0.262E-02 0.012747 0.443E-04 601.0583 150 -295.536493 0.326E-03 0.597893 0.260E-02 0.012746 0.440E-04 602.2244 151 -295.536479 0.324E-03 0.597781 0.258E-02 0.012743 0.438E-04 604.0647 152 -295.536496 0.322E-03 0.597958 0.257E-02 0.012745 0.435E-04 605.8673 153 -295.536449 0.323E-03 0.597572 0.259E-02 0.012739 0.436E-04 608.6349 154 -295.536377 0.324E-03 0.596990 0.259E-02 0.012729 0.438E-04 611.1988 155 -295.536372 0.322E-03 0.596988 0.257E-02 0.012728 0.435E-04 614.5449 157 -295.536339 0.319E-03 0.596757 0.254E-02 0.012723 0.431E-04 615.6665 158 -295.536369 0.318E-03 0.597112 0.255E-02 0.012726 0.429E-04 617.4731 159 -295.536398 0.318E-03 0.597330 0.255E-02 0.012730 0.428E-04 619.7548 160 -295.536420 0.316E-03 0.597488 0.253E-02 0.012733 0.427E-04 622.7510 163 -295.536375 0.312E-03 0.597109 0.250E-02 0.012728 0.420E-04 625.5662 165 -295.536339 0.312E-03 0.596896 0.251E-02 0.012722 0.419E-04 627.6183 167 -295.536298 0.310E-03 0.596508 0.250E-02 0.012717 0.416E-04 629.4201 169 -295.536287 0.307E-03 0.596356 0.247E-02 0.012717 0.411E-04 633.6148 170 -295.536316 0.306E-03 0.596544 0.246E-02 0.012721 0.411E-04 635.4472 171 -295.536347 0.306E-03 0.596774 0.246E-02 0.012726 0.411E-04 638.6885 172 -295.536322 0.305E-03 0.596540 0.246E-02 0.012723 0.409E-04 640.0765 174 -295.536232 0.305E-03 0.595798 0.245E-02 0.012712 0.408E-04 645.4904 177 -295.536149 0.305E-03 0.595107 0.245E-02 0.012701 0.407E-04 646.8883 179 -295.536176 0.303E-03 0.595296 0.244E-02 0.012705 0.405E-04 648.0475 181 -295.536162 0.300E-03 0.595145 0.242E-02 0.012704 0.401E-04 651.5573 182 -295.536122 0.301E-03 0.594858 0.242E-02 0.012698 0.403E-04 653.6502 186 -295.536112 0.296E-03 0.594812 0.238E-02 0.012696 0.396E-04 656.3348 188 -295.536097 0.293E-03 0.594725 0.236E-02 0.012694 0.392E-04 657.8154 189 -295.536073 0.293E-03 0.594538 0.236E-02 0.012691 0.392E-04 660.0036 190 -295.536091 0.294E-03 0.594678 0.237E-02 0.012693 0.392E-04 661.3834 191 -295.536099 0.293E-03 0.594707 0.236E-02 0.012695 0.390E-04 662.9178 192 -295.536107 0.292E-03 0.594802 0.235E-02 0.012696 0.388E-04 663.9514 193 -295.536129 0.291E-03 0.594992 0.235E-02 0.012698 0.387E-04 665.3929 194 -295.536131 0.289E-03 0.595013 0.233E-02 0.012699 0.385E-04 668.2190 196 -295.536125 0.287E-03 0.594983 0.231E-02 0.012697 0.382E-04 669.7491 197 -295.536148 0.286E-03 0.595223 0.231E-02 0.012700 0.381E-04 671.5609 198 -295.536132 0.285E-03 0.595103 0.230E-02 0.012697 0.379E-04 673.9159 201 -295.536137 0.284E-03 0.595238 0.230E-02 0.012697 0.377E-04 676.0056 203 -295.536119 0.282E-03 0.595083 0.228E-02 0.012694 0.375E-04 680.2056 207 -295.536124 0.279E-03 0.595091 0.225E-02 0.012696 0.371E-04 682.3140 210 -295.536072 0.279E-03 0.594679 0.225E-02 0.012689 0.372E-04 684.4777 213 -295.536060 0.273E-03 0.594542 0.220E-02 0.012688 0.363E-04 687.7227 215 -295.536069 0.271E-03 0.594572 0.218E-02 0.012690 0.360E-04 689.4839 216 -295.536056 0.270E-03 0.594495 0.218E-02 0.012688 0.359E-04 691.1313 217 -295.536044 0.269E-03 0.594392 0.217E-02 0.012686 0.358E-04 692.5788 218 -295.536047 0.268E-03 0.594369 0.216E-02 0.012687 0.356E-04 694.6465 220 -295.536047 0.265E-03 0.594339 0.214E-02 0.012688 0.353E-04 695.7043 221 -295.536040 0.264E-03 0.594283 0.213E-02 0.012687 0.352E-04 697.6120 222 -295.536035 0.263E-03 0.594215 0.212E-02 0.012687 0.350E-04 698.9742 224 -295.536054 0.264E-03 0.594290 0.212E-02 0.012690 0.351E-04 700.7679 226 -295.536046 0.262E-03 0.594245 0.212E-02 0.012689 0.348E-04 701.7854 227 -295.536036 0.261E-03 0.594158 0.211E-02 0.012688 0.347E-04 703.2653 228 -295.535998 0.255E-03 0.593923 0.205E-02 0.012682 0.342E-04 706.6312 230 -295.535996 0.254E-03 0.593914 0.204E-02 0.012682 0.341E-04 708.2822 231 -295.535973 0.254E-03 0.593717 0.204E-02 0.012679 0.340E-04 709.8255 232 -295.535976 0.253E-03 0.593740 0.203E-02 0.012679 0.339E-04 711.4297 234 -295.535955 0.252E-03 0.593557 0.202E-02 0.012677 0.337E-04 712.6396 235 -295.535954 0.251E-03 0.593524 0.201E-02 0.012677 0.336E-04 713.7820 237 -295.535961 0.249E-03 0.593557 0.200E-02 0.012678 0.333E-04 714.9971 239 -295.535951 0.248E-03 0.593444 0.199E-02 0.012677 0.331E-04 716.0195 241 -295.535952 0.246E-03 0.593434 0.198E-02 0.012678 0.329E-04 717.6409 242 -295.535974 0.246E-03 0.593648 0.198E-02 0.012680 0.328E-04 718.8421 244 -295.535986 0.241E-03 0.593754 0.194E-02 0.012681 0.321E-04 722.3270 247 -295.536028 0.239E-03 0.594136 0.193E-02 0.012686 0.319E-04 724.1623 250 -295.536020 0.237E-03 0.594011 0.191E-02 0.012686 0.315E-04 725.9075 251 -295.536011 0.236E-03 0.593929 0.190E-02 0.012685 0.314E-04 727.5413 253 -295.535996 0.234E-03 0.593827 0.189E-02 0.012683 0.312E-04 729.0151 255 -295.536006 0.233E-03 0.593861 0.187E-02 0.012685 0.310E-04 730.8114 257 -295.535980 0.232E-03 0.593737 0.187E-02 0.012680 0.310E-04 733.4291 258 -295.536002 0.232E-03 0.593929 0.187E-02 0.012682 0.309E-04 735.7776 260 -295.536000 0.231E-03 0.593886 0.186E-02 0.012682 0.307E-04 738.0932 263 -295.536045 0.230E-03 0.594290 0.186E-02 0.012688 0.305E-04 740.2132 264 -295.536068 0.230E-03 0.594520 0.187E-02 0.012690 0.305E-04 742.3719 266 -295.536070 0.229E-03 0.594506 0.186E-02 0.012691 0.303E-04 745.7703 270 -295.536100 0.224E-03 0.594721 0.182E-02 0.012695 0.297E-04 747.6241 271 -295.536095 0.223E-03 0.594672 0.181E-02 0.012694 0.296E-04 749.3844 272 -295.536086 0.223E-03 0.594603 0.181E-02 0.012693 0.296E-04 751.4462 275 -295.536115 0.222E-03 0.594776 0.180E-02 0.012698 0.296E-04 753.0631 277 -295.536120 0.221E-03 0.594845 0.179E-02 0.012698 0.294E-04 754.5119 278 -295.536125 0.220E-03 0.594864 0.178E-02 0.012699 0.293E-04 756.4499 281 -295.536148 0.219E-03 0.595079 0.177E-02 0.012702 0.291E-04 757.5913 283 -295.536166 0.218E-03 0.595235 0.177E-02 0.012704 0.290E-04 758.7360 284 -295.536154 0.218E-03 0.595173 0.176E-02 0.012702 0.290E-04 760.2662 286 -295.536163 0.215E-03 0.595243 0.174E-02 0.012703 0.286E-04 761.4917 288 -295.536141 0.214E-03 0.595044 0.174E-02 0.012701 0.285E-04 763.5848 290 -295.536138 0.213E-03 0.595026 0.172E-02 0.012700 0.283E-04 765.1915 292 -295.536126 0.212E-03 0.594927 0.172E-02 0.012698 0.282E-04 766.4735 293 -295.536128 0.211E-03 0.594906 0.171E-02 0.012699 0.281E-04 767.6689 294 -295.536131 0.211E-03 0.594938 0.170E-02 0.012699 0.280E-04 769.3586 296 -295.536109 0.210E-03 0.594780 0.170E-02 0.012696 0.279E-04 770.7043 298 -295.536112 0.209E-03 0.594768 0.169E-02 0.012698 0.278E-04 772.5594 299 -295.536112 0.208E-03 0.594772 0.168E-02 0.012697 0.277E-04 774.1781 302 -295.536095 0.207E-03 0.594678 0.167E-02 0.012694 0.275E-04 775.8872 305 -295.536086 0.205E-03 0.594617 0.166E-02 0.012693 0.273E-04 777.2569 306 -295.536078 0.199E-03 0.594585 0.162E-02 0.012692 0.265E-04 778.8184 307 -295.536071 0.199E-03 0.594539 0.161E-02 0.012691 0.264E-04 780.0168 308 -295.536084 0.198E-03 0.594649 0.161E-02 0.012692 0.264E-04 781.7564 310 -295.536053 0.199E-03 0.594402 0.161E-02 0.012688 0.264E-04 783.1977 311 -295.536041 0.198E-03 0.594301 0.161E-02 0.012686 0.264E-04 784.3205 312 -295.536037 0.198E-03 0.594277 0.161E-02 0.012686 0.263E-04 785.4750 313 -295.536044 0.197E-03 0.594313 0.160E-02 0.012687 0.262E-04 787.1103 316 -295.536034 0.196E-03 0.594214 0.159E-02 0.012686 0.262E-04 788.8284 317 -295.536042 0.196E-03 0.594290 0.159E-02 0.012687 0.261E-04 790.1311 319 -295.536045 0.195E-03 0.594289 0.158E-02 0.012688 0.259E-04 791.5215 320 -295.536036 0.194E-03 0.594218 0.158E-02 0.012686 0.259E-04 792.8325 322 -295.536026 0.193E-03 0.594149 0.157E-02 0.012685 0.258E-04 794.2928 325 -295.536002 0.186E-03 0.593963 0.151E-02 0.012682 0.249E-04 797.0124 328 -295.535972 0.186E-03 0.593740 0.150E-02 0.012678 0.248E-04 798.8096 329 -295.535972 0.185E-03 0.593709 0.150E-02 0.012678 0.247E-04 800.1838 331 -295.535959 0.185E-03 0.593620 0.150E-02 0.012676 0.247E-04 802.3290 332 -295.535968 0.184E-03 0.593688 0.149E-02 0.012678 0.246E-04 803.3645 337 -295.535970 0.182E-03 0.593701 0.148E-02 0.012678 0.243E-04 805.6821 342 -295.535980 0.182E-03 0.593768 0.147E-02 0.012679 0.243E-04 807.4635 343 -295.535977 0.181E-03 0.593740 0.146E-02 0.012679 0.242E-04 809.0183 346 -295.535998 0.181E-03 0.593937 0.147E-02 0.012681 0.240E-04 811.6781 350 -295.535979 0.179E-03 0.593776 0.146E-02 0.012679 0.238E-04 814.1897 352 -295.535969 0.178E-03 0.593699 0.145E-02 0.012678 0.237E-04 815.6730 355 -295.535956 0.177E-03 0.593591 0.144E-02 0.012676 0.235E-04 817.3016 357 -295.535965 0.177E-03 0.593638 0.144E-02 0.012678 0.235E-04 818.3669 359 -295.535951 0.177E-03 0.593526 0.144E-02 0.012676 0.235E-04 819.8731 361 -295.535945 0.176E-03 0.593512 0.143E-02 0.012674 0.234E-04 822.2822 364 -295.535962 0.175E-03 0.593662 0.142E-02 0.012676 0.232E-04 824.4843 367 -295.535937 0.174E-03 0.593445 0.142E-02 0.012673 0.231E-04 825.9263 369 -295.535933 0.174E-03 0.593421 0.141E-02 0.012673 0.231E-04 827.3605 371 -295.535939 0.172E-03 0.593472 0.140E-02 0.012674 0.228E-04 828.7977 372 -295.535941 0.172E-03 0.593490 0.140E-02 0.012674 0.227E-04 830.4359 374 -295.535945 0.171E-03 0.593509 0.139E-02 0.012675 0.226E-04 833.8050 379 -295.535978 0.172E-03 0.593817 0.140E-02 0.012678 0.228E-04 837.0803 383 -295.536003 0.172E-03 0.593979 0.140E-02 0.012682 0.229E-04 838.0845 384 -295.536029 0.174E-03 0.594182 0.141E-02 0.012685 0.231E-04 839.7392 386 -295.536008 0.174E-03 0.593987 0.141E-02 0.012683 0.230E-04 841.0403 388 -295.535993 0.173E-03 0.593862 0.141E-02 0.012681 0.230E-04 843.5538 392 -295.536023 0.173E-03 0.594096 0.140E-02 0.012685 0.229E-04 845.3382 394 -295.536025 0.172E-03 0.594124 0.139E-02 0.012685 0.228E-04 847.2171 395 -295.536043 0.172E-03 0.594319 0.141E-02 0.012687 0.228E-04 848.7102 398 -295.536028 0.171E-03 0.594205 0.140E-02 0.012685 0.227E-04 849.9528 401 -295.536049 0.173E-03 0.594355 0.141E-02 0.012688 0.229E-04 852.1342 403 -295.536040 0.170E-03 0.594267 0.138E-02 0.012687 0.225E-04 853.4587 404 -295.536034 0.170E-03 0.594226 0.138E-02 0.012686 0.225E-04 854.5898 406 -295.536051 0.169E-03 0.594390 0.138E-02 0.012688 0.224E-04 857.3634 411 -295.536036 0.168E-03 0.594275 0.137E-02 0.012686 0.222E-04 859.2763 412 -295.536032 0.167E-03 0.594228 0.136E-02 0.012686 0.221E-04 860.3247 413 -295.536016 0.168E-03 0.594106 0.137E-02 0.012683 0.222E-04 861.4138 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.268200301868792E-002 ------- .. >>>>> [ RES MEM : 3.917793 GB ] [ VIRT MEM : 13.898602 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3378.118871 s ] [ CPU TIME: 202549.235301 s ] <<<<< .. * Number of generators 655358 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.917793 GB ] [ VIRT MEM : 13.898602 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3378.131169 s ] [ CPU TIME: 202549.247475 s ] <<<<< .. * Number of selectors 655358 * pt2_n_tasks_max 66 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9311236654659040 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.45188887 # PT2 -0.08411574 0.00016658 # rPT2 -0.08306234 0.00016449 # # E+PT2 -295.53600461 0.00016658 # E+rPT2 -295.53495121 0.00016449 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 5.338213522090567E-003 E = -295.451888867354 Variance = 0.594003141748112 +/- 1.357081263701548E-003 PT norm = 0.112614399695101 +/- 9.793185743104463E-005 PT2 = -8.411574069641682E-002 +/- 1.665762067987881E-004 rPT2 = -8.306234380158582E-002 +/- 1.644901423173748E-004 E+PT2 = -295.536004608050 +/- 1.665762067987881E-004 E+rPT2 = -295.534951211155 +/- 1.644901423173748E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.75234294491 Vee = 312.263377432328 Vecp = 0.000000000000000E+000 T = 295.179402262213 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0949 -295.56617571 -0.1076 -295.56771696 -0.1229 -295.56660661 -0.1404 -295.56690151 -0.1627 -295.56629123 -0.1908 -295.56541787 -0.2242 -295.56467260 =========== =================== * Number of unique alpha determinants 119624 * Number of unique beta determinants 119599 .. >>>>> [ RES MEM : 3.992016 GB ] [ VIRT MEM : 14.022175 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3665.346564 s ] [ CPU TIME: 203175.063602 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 128 * Memory(Gb) 2.463979545980692 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.4518888674 0.005338 0.249E-02 1 -295.4664262357 0.004965 0.268E-03 2 -295.4667297855 0.004999 0.202E-04 3 -295.4667823148 0.005019 0.324E-05 4 -295.4667940640 0.005034 0.749E-06 5 -295.4667969812 0.005028 0.155E-06 6 -295.4667975559 0.005026 0.318E-07 7 -295.4667976693 0.005026 0.570E-08 8 -295.4667976893 0.005026 0.915E-09 9 -295.4667976926 0.005026 0.157E-09 10 -295.4667976931 0.005027 0.266E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 5.527946 GB ] [ VIRT MEM : 15.787617 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6801.265926 s ] [ CPU TIME: 207670.729679 s ] <<<<< .. .. >>>>> [ RES MEM : 4.199902 GB ] [ VIRT MEM : 14.223640 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6801.383381 s ] [ CPU TIME: 207685.760353 s ] <<<<< .. * Energy of state 1 -295.4667976931220 * S^2 of state 1 0.5026689247100403E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 4.185654 GB ] [ VIRT MEM : 14.223640 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6811.664821 s ] [ CPU TIME: 207839.963374 s ] <<<<< .. * Number of generators 1310717 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 3.939396 GB ] [ VIRT MEM : 13.966496 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6812.468784 s ] [ CPU TIME: 207920.305733 s ] <<<<< .. * Number of selectors 1310717 * pt2_n_tasks_max 132 * PT2 Energy denominator -295.4667976931220 .. >>>>> [ RES MEM : 4.135071 GB ] [ VIRT MEM : 14.162796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6812.996548 s ] [ CPU TIME: 207978.355810 s ] <<<<< .. * Number of generators 1310717 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.135071 GB ] [ VIRT MEM : 14.162796 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6813.016118 s ] [ CPU TIME: 207978.375258 s ] <<<<< .. * Number of selectors 1310717 * pt2_n_tasks_max 132 * Number of tasks 1425026 * Number of fragmented tasks 7692 * Number of threads for PT2 128 * Memory (Gb) 25.16010342013091 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.541277 0.131E-02 0.542799 0.114E-01 0.010848 0.183E-03 363.8452 4 -295.540092 0.159E-02 0.530568 0.156E-01 0.010753 0.164E-03 428.9991 5 -295.539234 0.151E-02 0.523469 0.139E-01 0.010639 0.177E-03 483.9463 6 -295.540732 0.199E-02 0.537931 0.189E-01 0.010795 0.218E-03 535.2347 7 -295.540937 0.169E-02 0.538462 0.159E-01 0.010841 0.189E-03 566.9418 8 -295.540603 0.149E-02 0.536252 0.136E-01 0.010792 0.173E-03 616.1184 9 -295.540167 0.138E-02 0.532218 0.127E-01 0.010748 0.158E-03 657.8984 10 -295.539602 0.136E-02 0.527601 0.123E-01 0.010676 0.158E-03 665.8586 11 -295.539776 0.123E-02 0.528264 0.110E-01 0.010715 0.147E-03 672.9897 12 -295.540328 0.125E-02 0.532534 0.111E-01 0.010786 0.148E-03 690.6704 13 -295.540166 0.116E-02 0.531707 0.103E-01 0.010757 0.138E-03 700.6984 14 -295.540774 0.124E-02 0.536059 0.104E-01 0.010840 0.155E-03 722.6547 15 -295.541009 0.118E-02 0.538983 0.101E-01 0.010853 0.145E-03 734.5595 16 -295.540715 0.115E-02 0.536592 0.985E-02 0.010816 0.141E-03 740.3474 17 -295.540509 0.109E-02 0.535264 0.938E-02 0.010782 0.135E-03 747.7982 18 -295.540581 0.103E-02 0.535940 0.881E-02 0.010789 0.127E-03 759.9525 19 -295.540307 0.101E-02 0.534591 0.844E-02 0.010741 0.130E-03 783.3969 20 -295.540056 0.995E-03 0.532724 0.822E-02 0.010704 0.129E-03 811.3938 21 -295.540372 0.998E-03 0.535011 0.815E-02 0.010749 0.130E-03 816.6532 22 -295.540317 0.961E-03 0.534529 0.782E-02 0.010743 0.126E-03 825.3898 23 -295.540477 0.932E-03 0.535495 0.754E-02 0.010769 0.123E-03 833.2109 24 -295.540219 0.930E-03 0.533283 0.757E-02 0.010739 0.121E-03 848.0024 25 -295.540148 0.894E-03 0.532560 0.729E-02 0.010732 0.116E-03 856.6748 26 -295.539974 0.856E-03 0.531682 0.690E-02 0.010704 0.113E-03 862.7372 27 -295.539935 0.824E-03 0.531338 0.665E-02 0.010701 0.109E-03 885.5448 28 -295.540168 0.828E-03 0.532971 0.661E-02 0.010733 0.110E-03 907.2428 29 -295.540415 0.844E-03 0.535332 0.675E-02 0.010757 0.111E-03 922.8775 30 -295.540592 0.838E-03 0.536964 0.672E-02 0.010776 0.109E-03 939.6310 31 -295.540461 0.812E-03 0.535719 0.644E-02 0.010762 0.107E-03 945.4918 32 -295.540496 0.785E-03 0.535875 0.626E-02 0.010767 0.103E-03 960.4144 33 -295.540714 0.792E-03 0.537544 0.629E-02 0.010797 0.104E-03 964.2541 34 -295.540917 0.795E-03 0.539048 0.629E-02 0.010826 0.105E-03 976.3699 35 -295.541290 0.856E-03 0.542149 0.679E-02 0.010873 0.113E-03 985.0727 36 -295.541230 0.833E-03 0.541459 0.664E-02 0.010868 0.110E-03 990.7458 37 -295.541215 0.811E-03 0.541546 0.646E-02 0.010863 0.107E-03 996.2772 38 -295.541177 0.790E-03 0.541145 0.630E-02 0.010859 0.104E-03 1000.1482 39 -295.541244 0.782E-03 0.541944 0.626E-02 0.010863 0.103E-03 1006.3497 40 -295.541103 0.775E-03 0.540900 0.619E-02 0.010842 0.102E-03 1011.8747 41 -295.541022 0.759E-03 0.540416 0.606E-02 0.010828 0.100E-03 1021.3318 42 -295.541039 0.740E-03 0.540861 0.593E-02 0.010826 0.978E-04 1033.0561 43 -295.540956 0.728E-03 0.540015 0.585E-02 0.010818 0.958E-04 1040.9884 44 -295.540983 0.703E-03 0.540480 0.562E-02 0.010816 0.934E-04 1042.7274 45 -295.540925 0.689E-03 0.539845 0.552E-02 0.010811 0.915E-04 1049.8367 46 -295.540913 0.674E-03 0.539963 0.540E-02 0.010806 0.897E-04 1051.3843 47 -295.540951 0.661E-03 0.540138 0.529E-02 0.010812 0.880E-04 1060.7829 48 -295.540988 0.653E-03 0.540852 0.525E-02 0.010811 0.869E-04 1065.7714 49 -295.540976 0.630E-03 0.540474 0.508E-02 0.010814 0.836E-04 1071.4055 50 -295.540903 0.622E-03 0.540040 0.499E-02 0.010802 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0.334E-04 1674.5807 239 -295.540316 0.249E-03 0.534152 0.202E-02 0.010741 0.332E-04 1675.8651 240 -295.540295 0.249E-03 0.533990 0.202E-02 0.010738 0.332E-04 1676.8947 241 -295.540308 0.248E-03 0.534085 0.201E-02 0.010740 0.331E-04 1678.9863 242 -295.540291 0.247E-03 0.533988 0.201E-02 0.010737 0.331E-04 1681.8230 244 -295.540270 0.246E-03 0.533802 0.200E-02 0.010735 0.329E-04 1685.6808 245 -295.540252 0.246E-03 0.533675 0.199E-02 0.010732 0.328E-04 1688.4754 247 -295.540286 0.246E-03 0.533928 0.200E-02 0.010737 0.329E-04 1692.0084 248 -295.540279 0.245E-03 0.533846 0.199E-02 0.010736 0.327E-04 1694.4187 250 -295.540276 0.244E-03 0.533795 0.198E-02 0.010736 0.325E-04 1697.0637 251 -295.540274 0.243E-03 0.533728 0.197E-02 0.010737 0.324E-04 1702.7574 254 -295.540289 0.240E-03 0.533770 0.195E-02 0.010740 0.320E-04 1705.0311 255 -295.540291 0.239E-03 0.533814 0.194E-02 0.010740 0.319E-04 1708.6949 257 -295.540290 0.237E-03 0.533808 0.193E-02 0.010740 0.317E-04 1714.5625 258 -295.540299 0.237E-03 0.533874 0.192E-02 0.010741 0.316E-04 1716.6583 259 -295.540294 0.236E-03 0.533809 0.191E-02 0.010741 0.315E-04 1719.2009 260 -295.540306 0.235E-03 0.533914 0.191E-02 0.010742 0.314E-04 1722.1089 262 -295.540316 0.234E-03 0.534040 0.191E-02 0.010743 0.312E-04 1723.6354 263 -295.540331 0.234E-03 0.534166 0.190E-02 0.010745 0.311E-04 1727.8303 264 -295.540321 0.235E-03 0.534132 0.191E-02 0.010743 0.313E-04 1732.7114 266 -295.540368 0.239E-03 0.534564 0.195E-02 0.010748 0.317E-04 1736.3254 267 -295.540366 0.238E-03 0.534517 0.195E-02 0.010748 0.316E-04 1739.2571 269 -295.540365 0.237E-03 0.534534 0.194E-02 0.010748 0.315E-04 1741.7497 270 -295.540370 0.237E-03 0.534600 0.193E-02 0.010748 0.314E-04 1744.3880 271 -295.540364 0.236E-03 0.534573 0.192E-02 0.010747 0.313E-04 1746.2713 272 -295.540370 0.235E-03 0.534628 0.192E-02 0.010748 0.312E-04 1750.5113 275 -295.540334 0.234E-03 0.534379 0.191E-02 0.010743 0.310E-04 1753.7102 276 -295.540342 0.233E-03 0.534435 0.190E-02 0.010744 0.309E-04 1756.1357 277 -295.540343 0.232E-03 0.534427 0.189E-02 0.010744 0.308E-04 1758.8434 279 -295.540319 0.231E-03 0.534223 0.189E-02 0.010741 0.307E-04 1760.7267 280 -295.540282 0.233E-03 0.533908 0.191E-02 0.010736 0.309E-04 1763.3237 281 -295.540218 0.233E-03 0.533438 0.190E-02 0.010727 0.310E-04 1765.7678 283 -295.540249 0.233E-03 0.533649 0.189E-02 0.010732 0.310E-04 1766.9492 284 -295.540261 0.232E-03 0.533737 0.189E-02 0.010734 0.309E-04 1775.6394 288 -295.540271 0.230E-03 0.533833 0.188E-02 0.010735 0.307E-04 1777.9050 289 -295.540290 0.230E-03 0.533948 0.187E-02 0.010738 0.307E-04 1779.4629 290 -295.540276 0.230E-03 0.533826 0.187E-02 0.010736 0.307E-04 1782.2876 292 -295.540283 0.229E-03 0.533885 0.186E-02 0.010737 0.305E-04 1785.2354 293 -295.540268 0.228E-03 0.533733 0.186E-02 0.010736 0.305E-04 1789.5707 294 -295.540265 0.228E-03 0.533718 0.185E-02 0.010735 0.304E-04 1792.4595 296 -295.540284 0.227E-03 0.533871 0.184E-02 0.010738 0.302E-04 1794.3148 297 -295.540290 0.226E-03 0.533890 0.184E-02 0.010739 0.302E-04 1800.2733 299 -295.540268 0.225E-03 0.533674 0.183E-02 0.010736 0.300E-04 1802.3534 302 -295.540248 0.223E-03 0.533486 0.182E-02 0.010734 0.298E-04 1807.7318 305 -295.540269 0.221E-03 0.533716 0.179E-02 0.010736 0.296E-04 1810.6197 306 -295.540251 0.221E-03 0.533554 0.180E-02 0.010734 0.296E-04 1813.7057 307 -295.540247 0.221E-03 0.533480 0.179E-02 0.010734 0.295E-04 1817.3546 308 -295.540235 0.220E-03 0.533395 0.179E-02 0.010732 0.295E-04 1819.2796 310 -295.540224 0.219E-03 0.533358 0.178E-02 0.010730 0.293E-04 1824.8477 311 -295.540213 0.219E-03 0.533286 0.178E-02 0.010728 0.293E-04 1825.8829 312 -295.540211 0.218E-03 0.533282 0.177E-02 0.010728 0.292E-04 1827.5192 313 -295.540204 0.218E-03 0.533219 0.177E-02 0.010727 0.291E-04 1829.2690 314 -295.540191 0.217E-03 0.533142 0.177E-02 0.010725 0.291E-04 1831.6062 316 -295.540190 0.216E-03 0.533118 0.176E-02 0.010725 0.289E-04 1835.0039 317 -295.540192 0.216E-03 0.533135 0.175E-02 0.010725 0.289E-04 1838.3248 320 -295.540182 0.215E-03 0.533063 0.174E-02 0.010724 0.288E-04 1842.7234 322 -295.540169 0.214E-03 0.532970 0.174E-02 0.010722 0.287E-04 1846.3522 323 -295.540186 0.214E-03 0.533110 0.174E-02 0.010724 0.287E-04 1847.3699 324 -295.540167 0.214E-03 0.532950 0.174E-02 0.010722 0.287E-04 1849.7345 325 -295.540175 0.214E-03 0.533013 0.174E-02 0.010723 0.286E-04 1851.4163 328 -295.540227 0.211E-03 0.533437 0.171E-02 0.010729 0.283E-04 1856.5430 329 -295.540236 0.211E-03 0.533517 0.171E-02 0.010730 0.283E-04 1858.0547 330 -295.540235 0.210E-03 0.533496 0.170E-02 0.010730 0.282E-04 1859.9314 331 -295.540232 0.210E-03 0.533480 0.170E-02 0.010730 0.281E-04 1865.1497 336 -295.540213 0.207E-03 0.533365 0.168E-02 0.010726 0.278E-04 1866.5089 338 -295.540251 0.208E-03 0.533705 0.169E-02 0.010731 0.279E-04 1868.6517 340 -295.540255 0.207E-03 0.533736 0.168E-02 0.010732 0.277E-04 1873.0515 343 -295.540265 0.206E-03 0.533839 0.167E-02 0.010733 0.276E-04 1877.2539 346 -295.540256 0.205E-03 0.533766 0.166E-02 0.010732 0.274E-04 1880.6288 347 -295.540258 0.201E-03 0.533755 0.164E-02 0.010733 0.268E-04 1886.4857 351 -295.540276 0.199E-03 0.533927 0.162E-02 0.010734 0.265E-04 1888.3484 352 -295.540262 0.199E-03 0.533823 0.162E-02 0.010732 0.265E-04 1890.5450 356 -295.540267 0.198E-03 0.533855 0.161E-02 0.010733 0.264E-04 1893.1815 357 -295.540264 0.198E-03 0.533861 0.161E-02 0.010733 0.263E-04 1895.7032 358 -295.540261 0.197E-03 0.533850 0.160E-02 0.010732 0.262E-04 1896.7393 359 -295.540266 0.197E-03 0.533895 0.160E-02 0.010732 0.262E-04 1898.8283 360 -295.540261 0.196E-03 0.533850 0.160E-02 0.010732 0.261E-04 1901.8479 361 -295.540249 0.196E-03 0.533743 0.160E-02 0.010731 0.261E-04 1903.9212 363 -295.540230 0.195E-03 0.533559 0.159E-02 0.010728 0.260E-04 1906.7728 364 -295.540234 0.195E-03 0.533601 0.159E-02 0.010729 0.259E-04 1910.1517 367 -295.540222 0.195E-03 0.533485 0.158E-02 0.010727 0.259E-04 1911.5055 368 -295.540217 0.194E-03 0.533433 0.158E-02 0.010727 0.258E-04 1912.8092 369 -295.540210 0.194E-03 0.533368 0.158E-02 0.010726 0.258E-04 1914.7594 371 -295.540222 0.193E-03 0.533425 0.157E-02 0.010728 0.257E-04 1917.9809 372 -295.540219 0.193E-03 0.533406 0.157E-02 0.010728 0.256E-04 1921.3517 373 -295.540223 0.190E-03 0.533428 0.155E-02 0.010728 0.253E-04 1922.7957 374 -295.540236 0.190E-03 0.533507 0.155E-02 0.010730 0.254E-04 1924.7799 377 -295.540214 0.189E-03 0.533336 0.154E-02 0.010727 0.252E-04 1927.9061 378 -295.540216 0.189E-03 0.533353 0.153E-02 0.010728 0.252E-04 1931.4307 379 -295.540214 0.188E-03 0.533358 0.153E-02 0.010727 0.251E-04 1932.8289 380 -295.540197 0.188E-03 0.533203 0.153E-02 0.010725 0.251E-04 1935.1857 382 -295.540202 0.189E-03 0.533230 0.154E-02 0.010726 0.253E-04 1937.1822 384 -295.540209 0.188E-03 0.533308 0.153E-02 0.010726 0.251E-04 1944.6831 387 -295.540207 0.187E-03 0.533292 0.152E-02 0.010726 0.250E-04 1947.5275 389 -295.540221 0.187E-03 0.533421 0.152E-02 0.010728 0.250E-04 1950.5772 392 -295.540243 0.187E-03 0.533549 0.152E-02 0.010731 0.250E-04 1952.1612 393 -295.540231 0.187E-03 0.533447 0.151E-02 0.010730 0.250E-04 1954.7512 394 -295.540239 0.187E-03 0.533484 0.151E-02 0.010731 0.249E-04 1956.9636 395 -295.540241 0.186E-03 0.533498 0.151E-02 0.010731 0.249E-04 1959.7680 398 -295.540242 0.185E-03 0.533496 0.150E-02 0.010732 0.247E-04 1964.8260 401 -295.540264 0.185E-03 0.533622 0.150E-02 0.010735 0.248E-04 1966.1114 402 -295.540253 0.185E-03 0.533523 0.150E-02 0.010734 0.248E-04 1967.8999 403 -295.540262 0.185E-03 0.533578 0.149E-02 0.010735 0.248E-04 1970.4927 405 -295.540272 0.181E-03 0.533670 0.147E-02 0.010736 0.243E-04 1972.6060 406 -295.540269 0.181E-03 0.533643 0.146E-02 0.010736 0.243E-04 1975.4755 409 -295.540260 0.180E-03 0.533561 0.145E-02 0.010735 0.241E-04 1977.8060 410 -295.540250 0.180E-03 0.533483 0.145E-02 0.010734 0.241E-04 1980.0310 411 -295.540246 0.179E-03 0.533461 0.145E-02 0.010733 0.240E-04 1983.3740 413 -295.540248 0.178E-03 0.533499 0.144E-02 0.010733 0.239E-04 1987.8644 417 -295.540235 0.177E-03 0.533395 0.143E-02 0.010732 0.238E-04 1988.9819 420 -295.540233 0.176E-03 0.533414 0.142E-02 0.010731 0.236E-04 1991.4187 421 -295.540234 0.176E-03 0.533450 0.142E-02 0.010730 0.236E-04 1994.3382 422 -295.540235 0.175E-03 0.533446 0.141E-02 0.010731 0.235E-04 1996.5025 423 -295.540228 0.175E-03 0.533385 0.141E-02 0.010730 0.235E-04 1998.6856 425 -295.540235 0.174E-03 0.533456 0.141E-02 0.010731 0.234E-04 2000.3505 427 -295.540208 0.174E-03 0.533274 0.141E-02 0.010727 0.234E-04 2001.8449 428 -295.540203 0.174E-03 0.533229 0.140E-02 0.010726 0.234E-04 2003.7291 430 -295.540186 0.174E-03 0.533071 0.140E-02 0.010724 0.233E-04 2007.6336 432 -295.540246 0.171E-03 0.533532 0.138E-02 0.010732 0.230E-04 2009.7646 433 -295.540250 0.171E-03 0.533574 0.138E-02 0.010733 0.229E-04 2011.5433 436 -295.540265 0.170E-03 0.533656 0.137E-02 0.010735 0.229E-04 2012.9477 438 -295.540258 0.170E-03 0.533614 0.137E-02 0.010734 0.228E-04 2016.4375 439 -295.540260 0.169E-03 0.533633 0.137E-02 0.010734 0.228E-04 2017.4827 441 -295.540264 0.168E-03 0.533708 0.136E-02 0.010734 0.227E-04 2019.8269 442 -295.540270 0.168E-03 0.533761 0.136E-02 0.010735 0.226E-04 2023.1343 446 -295.540264 0.167E-03 0.533679 0.135E-02 0.010735 0.225E-04 2026.1850 449 -295.540289 0.168E-03 0.533865 0.135E-02 0.010738 0.226E-04 2027.5777 451 -295.540295 0.167E-03 0.533903 0.135E-02 0.010739 0.225E-04 2028.8553 452 -295.540282 0.167E-03 0.533803 0.135E-02 0.010737 0.226E-04 2031.0796 453 -295.540287 0.167E-03 0.533817 0.135E-02 0.010738 0.225E-04 2032.3941 454 -295.540298 0.167E-03 0.533917 0.135E-02 0.010740 0.225E-04 2034.2188 455 -295.540298 0.167E-03 0.533904 0.134E-02 0.010740 0.225E-04 2036.4847 456 -295.540299 0.166E-03 0.533934 0.134E-02 0.010740 0.224E-04 2038.0277 459 -295.540300 0.165E-03 0.533931 0.133E-02 0.010740 0.223E-04 2040.0597 460 -295.540295 0.165E-03 0.533871 0.133E-02 0.010740 0.223E-04 2041.3778 462 -295.540293 0.164E-03 0.533882 0.133E-02 0.010739 0.222E-04 2042.9123 463 -295.540282 0.164E-03 0.533792 0.133E-02 0.010738 0.222E-04 2044.5036 466 -295.540285 0.164E-03 0.533783 0.132E-02 0.010738 0.221E-04 2045.6212 467 -295.540273 0.164E-03 0.533686 0.132E-02 0.010737 0.221E-04 2047.1709 468 -295.540269 0.163E-03 0.533615 0.132E-02 0.010737 0.218E-04 2049.8822 471 -295.540259 0.162E-03 0.533526 0.131E-02 0.010736 0.218E-04 2051.0273 473 -295.540251 0.162E-03 0.533463 0.131E-02 0.010735 0.217E-04 2053.1090 474 -295.540247 0.161E-03 0.533411 0.131E-02 0.010735 0.216E-04 2054.7449 475 -295.540252 0.161E-03 0.533466 0.131E-02 0.010735 0.216E-04 2057.3424 479 -295.540246 0.160E-03 0.533414 0.130E-02 0.010735 0.215E-04 2059.9941 480 -295.540230 0.161E-03 0.533294 0.130E-02 0.010732 0.216E-04 2061.7983 481 -295.540226 0.160E-03 0.533262 0.130E-02 0.010732 0.215E-04 2062.8025 482 -295.540225 0.160E-03 0.533251 0.130E-02 0.010732 0.215E-04 2064.0283 483 -295.540228 0.160E-03 0.533271 0.129E-02 0.010732 0.214E-04 2066.7160 485 -295.540235 0.159E-03 0.533310 0.129E-02 0.010733 0.214E-04 2068.6416 487 -295.540224 0.159E-03 0.533212 0.129E-02 0.010732 0.213E-04 2071.9466 489 -295.540218 0.159E-03 0.533154 0.129E-02 0.010732 0.213E-04 2075.2967 490 -295.540222 0.158E-03 0.533203 0.128E-02 0.010732 0.212E-04 2079.8202 493 -295.540199 0.158E-03 0.532998 0.129E-02 0.010729 0.212E-04 2081.1959 495 -295.540190 0.158E-03 0.532947 0.128E-02 0.010728 0.211E-04 2084.1977 497 -295.540193 0.158E-03 0.532963 0.128E-02 0.010728 0.211E-04 2087.2335 502 -295.540204 0.157E-03 0.533058 0.127E-02 0.010730 0.210E-04 2089.6518 504 -295.540202 0.155E-03 0.533046 0.126E-02 0.010729 0.208E-04 2091.1025 507 -295.540213 0.155E-03 0.533116 0.126E-02 0.010731 0.207E-04 2093.2482 511 -295.540205 0.154E-03 0.533063 0.125E-02 0.010730 0.205E-04 2096.4245 513 -295.540203 0.153E-03 0.533053 0.125E-02 0.010729 0.205E-04 2101.4672 519 -295.540201 0.152E-03 0.533013 0.124E-02 0.010730 0.203E-04 2104.3904 520 -295.540205 0.152E-03 0.533083 0.124E-02 0.010730 0.203E-04 2107.9392 527 -295.540220 0.151E-03 0.533189 0.123E-02 0.010732 0.201E-04 2109.7266 530 -295.540214 0.150E-03 0.533131 0.123E-02 0.010731 0.201E-04 2113.0348 531 -295.540214 0.150E-03 0.533144 0.122E-02 0.010731 0.200E-04 2114.4728 532 -295.540217 0.150E-03 0.533150 0.122E-02 0.010731 0.200E-04 2115.8392 534 -295.540221 0.149E-03 0.533156 0.122E-02 0.010732 0.200E-04 2119.0856 536 -295.540244 0.150E-03 0.533343 0.122E-02 0.010735 0.200E-04 2122.4548 541 -295.540233 0.150E-03 0.533248 0.122E-02 0.010734 0.200E-04 2125.0554 542 -295.540227 0.149E-03 0.533196 0.122E-02 0.010733 0.200E-04 2130.2116 545 -295.540233 0.149E-03 0.533223 0.121E-02 0.010734 0.199E-04 2133.8712 548 -295.540221 0.149E-03 0.533125 0.121E-02 0.010732 0.198E-04 2135.8074 553 -295.540229 0.148E-03 0.533185 0.120E-02 0.010734 0.197E-04 2137.9600 555 -295.540235 0.147E-03 0.533220 0.120E-02 0.010735 0.197E-04 2139.4138 556 -295.540240 0.147E-03 0.533278 0.120E-02 0.010735 0.196E-04 2141.8047 557 -295.540241 0.147E-03 0.533273 0.119E-02 0.010735 0.196E-04 2143.7258 558 -295.540235 0.147E-03 0.533232 0.119E-02 0.010734 0.196E-04 2145.9438 559 -295.540230 0.146E-03 0.533184 0.119E-02 0.010734 0.196E-04 2147.4217 560 -295.540230 0.146E-03 0.533188 0.119E-02 0.010734 0.195E-04 2148.6802 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 1.073442582167080E-002 ------- .. >>>>> [ RES MEM : 4.601059 GB ] [ VIRT MEM : 14.644894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8968.123322 s ] [ CPU TIME: 481791.252764 s ] <<<<< .. * Number of generators 1310717 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.601192 GB ] [ VIRT MEM : 14.644894 GB ] <<<<< .. .. >>>>> [ WALL TIME: 8968.148900 s ] [ CPU TIME: 481791.278220 s ] <<<<< .. * Number of selectors 1310717 * pt2_n_tasks_max 132 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9399767182234118 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.46679769 # PT2 -0.07343607 0.00014590 # rPT2 -0.07265615 0.00014435 # # E+PT2 -295.54023376 0.00014590 # E+rPT2 -295.53945384 0.00014435 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 5.026689247100403E-003 E = -295.466797693122 Variance = 0.533211335311740 +/- 1.187247732903454E-003 PT norm = 0.103607074187387 +/- 9.412266428383245E-005 PT2 = -7.343607019582629E-002 +/- 1.459007509245129E-004 rPT2 = -7.265614816288349E-002 +/- 1.443512234243963E-004 E+PT2 = -295.540233763318 +/- 1.459007509245129E-004 E+rPT2 = -295.539453841285 +/- 1.443512234243963E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.77200256142 Vee = 312.237903372025 Vecp = 0.000000000000000E+000 T = 295.209627113257 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0831 -295.57089124 -0.0949 -295.56854558 -0.1076 -295.56854451 -0.1229 -295.56753436 -0.1404 -295.56747579 -0.1627 -295.56686148 -0.1908 -295.56603048 =========== =================== * Number of unique alpha determinants 201949 * Number of unique beta determinants 201967 .. >>>>> [ RES MEM : 4.695602 GB ] [ VIRT MEM : 14.821266 GB ] <<<<< .. .. >>>>> [ WALL TIME: 9792.945182 s ] [ CPU TIME: 483077.445179 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 128 * Memory(Gb) 4.732130020856857 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.4667976931 0.005027 0.219E-02 1 -295.4801982776 0.004527 0.194E-03 2 -295.4804643803 0.004527 0.160E-04 3 -295.4805063910 0.004534 0.317E-05 4 -295.4805170754 0.004534 0.751E-06 5 -295.4805200030 0.004525 0.177E-06 6 -295.4805206913 0.004523 0.396E-07 7 -295.4805208409 0.004523 0.790E-08 8 -295.4805208699 0.004523 0.153E-08 9 -295.4805208753 0.004523 0.305E-09 10 -295.4805208764 0.004523 0.627E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 7.796387 GB ] [ VIRT MEM : 18.375172 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18832.515980 s ] [ CPU TIME: 494222.376235 s ] <<<<< .. .. >>>>> [ RES MEM : 5.140171 GB ] [ VIRT MEM : 15.248695 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18832.789860 s ] [ CPU TIME: 494240.630162 s ] <<<<< .. * Energy of state 1 -295.4805208764202 * S^2 of state 1 0.4523411621066276E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 5.126865 GB ] [ VIRT MEM : 15.248695 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18849.552337 s ] [ CPU TIME: 494450.844389 s ] <<<<< .. * Number of generators 2621434 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 4.619102 GB ] [ VIRT MEM : 14.742077 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18851.139719 s ] [ CPU TIME: 494557.795613 s ] <<<<< .. * Number of selectors 2621434 * pt2_n_tasks_max 263 * PT2 Energy denominator -295.4805208764202 .. >>>>> [ RES MEM : 4.932034 GB ] [ VIRT MEM : 15.055561 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18852.146453 s ] [ CPU TIME: 494652.213789 s ] <<<<< .. * Number of generators 2621434 * Number of comb teeth 100 .. >>>>> [ RES MEM : 4.932034 GB ] [ VIRT MEM : 15.055561 GB ] <<<<< .. .. >>>>> [ WALL TIME: 18852.182217 s ] [ CPU TIME: 494652.249411 s ] <<<<< .. * Number of selectors 2621434 * pt2_n_tasks_max 263 * Number of tasks 2820406 * Number of fragmented tasks 8226 * Number of threads for PT2 128 * Memory (Gb) 45.13610125772655 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.549368 0.160E-02 0.521784 0.132E-01 0.009619 0.186E-03 1823.8865 4 -295.547994 0.183E-02 0.507769 0.175E-01 0.009483 0.192E-03 2179.8409 5 -295.546288 0.230E-02 0.493787 0.201E-01 0.009261 0.279E-03 2499.2621 6 -295.544893 0.236E-02 0.481743 0.205E-01 0.009093 0.287E-03 2812.1830 7 -295.544167 0.212E-02 0.474693 0.187E-01 0.009022 0.251E-03 2978.6102 8 -295.544103 0.183E-02 0.474090 0.161E-01 0.009015 0.216E-03 3232.0835 9 -295.544264 0.161E-02 0.475909 0.142E-01 0.009025 0.191E-03 3430.5083 10 -295.544448 0.144E-02 0.478394 0.127E-01 0.009036 0.172E-03 3503.8126 11 -295.544399 0.130E-02 0.477120 0.116E-01 0.009048 0.155E-03 3546.5044 12 -295.544219 0.120E-02 0.474761 0.109E-01 0.009039 0.140E-03 3651.1989 13 -295.543779 0.119E-02 0.471123 0.107E-01 0.008986 0.140E-03 3700.2401 14 -295.543732 0.110E-02 0.470625 0.986E-02 0.008982 0.129E-03 3821.9803 15 -295.543591 0.103E-02 0.469473 0.924E-02 0.008964 0.121E-03 3876.7019 16 -295.543853 0.999E-03 0.471659 0.890E-02 0.008995 0.117E-03 3895.7041 17 -295.543738 0.941E-03 0.470629 0.837E-02 0.008981 0.111E-03 3932.6651 18 -295.543736 0.885E-03 0.470845 0.788E-02 0.008975 0.105E-03 3991.9417 19 -295.543588 0.847E-03 0.470053 0.747E-02 0.008950 0.102E-03 4111.2544 20 -295.544054 0.932E-03 0.473462 0.788E-02 0.009015 0.117E-03 4231.3598 21 -295.543848 0.914E-03 0.472193 0.768E-02 0.008980 0.116E-03 4256.3789 22 -295.543582 0.911E-03 0.470400 0.754E-02 0.008939 0.118E-03 4307.9526 23 -295.543573 0.869E-03 0.470557 0.718E-02 0.008935 0.113E-03 4339.3769 24 -295.543381 0.854E-03 0.468684 0.713E-02 0.008916 0.109E-03 4413.0663 25 -295.543032 0.883E-03 0.466465 0.710E-02 0.008861 0.118E-03 4452.7780 26 -295.542905 0.862E-03 0.465219 0.697E-02 0.008850 0.114E-03 4483.1736 27 -295.543233 0.893E-03 0.467601 0.713E-02 0.008897 0.120E-03 4609.2511 28 -295.543418 0.880E-03 0.469201 0.705E-02 0.008921 0.118E-03 4714.4419 29 -295.543612 0.862E-03 0.470990 0.689E-02 0.008941 0.115E-03 4801.2199 30 -295.543609 0.833E-03 0.470645 0.664E-02 0.008946 0.111E-03 4866.9648 31 -295.543673 0.811E-03 0.470750 0.647E-02 0.008960 0.108E-03 4909.1466 32 -295.543866 0.808E-03 0.472569 0.656E-02 0.008984 0.107E-03 4965.1955 33 -295.543923 0.785E-03 0.473185 0.638E-02 0.008990 0.104E-03 5009.6016 34 -295.544056 0.773E-03 0.474267 0.630E-02 0.009008 0.102E-03 5068.9491 35 -295.544038 0.751E-03 0.474215 0.611E-02 0.009005 0.992E-04 5100.4030 36 -295.544098 0.732E-03 0.474612 0.595E-02 0.009013 0.967E-04 5127.5285 37 -295.543921 0.739E-03 0.473012 0.607E-02 0.008993 0.964E-04 5150.2489 38 -295.544098 0.741E-03 0.474591 0.612E-02 0.009013 0.961E-04 5165.7479 39 -295.544028 0.724E-03 0.473803 0.600E-02 0.009008 0.935E-04 5193.2520 40 -295.544073 0.707E-03 0.473843 0.585E-02 0.009020 0.919E-04 5223.7179 41 -295.543995 0.693E-03 0.473166 0.574E-02 0.009009 0.902E-04 5264.2425 42 -295.544095 0.690E-03 0.473977 0.578E-02 0.009022 0.885E-04 5305.5689 43 -295.544112 0.674E-03 0.474238 0.565E-02 0.009022 0.864E-04 5351.7996 44 -295.544099 0.661E-03 0.473984 0.555E-02 0.009023 0.846E-04 5364.2296 45 -295.544188 0.652E-03 0.474757 0.548E-02 0.009034 0.833E-04 5393.0907 46 -295.544217 0.639E-03 0.474910 0.533E-02 0.009038 0.820E-04 5403.5429 47 -295.544167 0.627E-03 0.474515 0.523E-02 0.009030 0.806E-04 5446.0520 48 -295.544379 0.649E-03 0.476068 0.535E-02 0.009059 0.841E-04 5465.5413 49 -295.544390 0.635E-03 0.476227 0.521E-02 0.009060 0.828E-04 5493.4522 50 -295.544364 0.622E-03 0.475933 0.511E-02 0.009058 0.811E-04 5525.5522 51 -295.544289 0.617E-03 0.475344 0.508E-02 0.009047 0.803E-04 5554.2898 52 -295.544227 0.608E-03 0.474953 0.500E-02 0.009037 0.794E-04 5581.3662 53 -295.544213 0.597E-03 0.474765 0.490E-02 0.009037 0.778E-04 5593.9486 54 -295.544136 0.592E-03 0.474028 0.489E-02 0.009029 0.767E-04 5620.6699 55 -295.544094 0.583E-03 0.473880 0.480E-02 0.009020 0.758E-04 5646.3316 56 -295.544173 0.578E-03 0.474440 0.475E-02 0.009032 0.753E-04 5659.8879 58 -295.544136 0.564E-03 0.474245 0.464E-02 0.009025 0.732E-04 5690.0840 59 -295.544239 0.564E-03 0.475591 0.476E-02 0.009031 0.723E-04 5696.3957 60 -295.544215 0.555E-03 0.475487 0.468E-02 0.009027 0.712E-04 5716.1809 61 -295.544228 0.546E-03 0.475351 0.460E-02 0.009032 0.702E-04 5743.7235 62 -295.544293 0.541E-03 0.475978 0.457E-02 0.009038 0.693E-04 5757.9586 63 -295.544350 0.529E-03 0.476542 0.447E-02 0.009044 0.681E-04 5793.6115 64 -295.544426 0.526E-03 0.477328 0.447E-02 0.009051 0.674E-04 5802.5794 65 -295.544481 0.521E-03 0.477640 0.441E-02 0.009060 0.671E-04 5811.1664 66 -295.544529 0.516E-03 0.477924 0.436E-02 0.009069 0.667E-04 5815.7143 67 -295.544476 0.511E-03 0.477340 0.433E-02 0.009065 0.658E-04 5830.0126 68 -295.544493 0.504E-03 0.477714 0.428E-02 0.009064 0.648E-04 5849.6151 69 -295.544544 0.499E-03 0.478255 0.426E-02 0.009069 0.641E-04 5877.6530 70 -295.544556 0.492E-03 0.478376 0.420E-02 0.009070 0.632E-04 5881.5121 71 -295.544570 0.485E-03 0.478457 0.414E-02 0.009073 0.623E-04 5915.5548 72 -295.544567 0.478E-03 0.478493 0.408E-02 0.009071 0.615E-04 5918.7874 73 -295.544586 0.474E-03 0.478483 0.404E-02 0.009076 0.610E-04 5931.6757 74 -295.544567 0.468E-03 0.478510 0.398E-02 0.009071 0.604E-04 5971.2081 75 -295.544553 0.462E-03 0.478475 0.393E-02 0.009069 0.596E-04 5985.6383 76 -295.544489 0.460E-03 0.477724 0.395E-02 0.009065 0.590E-04 6001.1713 77 -295.544463 0.455E-03 0.477508 0.390E-02 0.009062 0.583E-04 6037.5187 78 -295.544495 0.450E-03 0.478012 0.387E-02 0.009062 0.574E-04 6064.0258 79 -295.544512 0.444E-03 0.478226 0.383E-02 0.009064 0.567E-04 6070.2383 80 -295.544480 0.440E-03 0.477903 0.379E-02 0.009060 0.561E-04 6104.9640 81 -295.544574 0.445E-03 0.478565 0.380E-02 0.009074 0.570E-04 6114.3738 82 -295.544488 0.447E-03 0.477890 0.382E-02 0.009063 0.574E-04 6143.8399 83 -295.544512 0.443E-03 0.477976 0.377E-02 0.009067 0.569E-04 6148.0648 84 -295.544557 0.440E-03 0.478352 0.375E-02 0.009072 0.564E-04 6176.3235 85 -295.544494 0.435E-03 0.477952 0.370E-02 0.009062 0.557E-04 6199.9049 86 -295.544455 0.431E-03 0.477647 0.367E-02 0.009057 0.554E-04 6226.0614 87 -295.544416 0.428E-03 0.477346 0.364E-02 0.009052 0.549E-04 6255.9823 88 -295.544382 0.425E-03 0.477033 0.361E-02 0.009048 0.544E-04 6258.5650 89 -295.544354 0.420E-03 0.476814 0.356E-02 0.009045 0.541E-04 6281.8062 90 -295.544346 0.415E-03 0.476778 0.352E-02 0.009043 0.535E-04 6286.8661 91 -295.544411 0.416E-03 0.477342 0.352E-02 0.009051 0.535E-04 6321.9234 92 -295.544450 0.413E-03 0.477611 0.349E-02 0.009057 0.532E-04 6339.1629 93 -295.544460 0.409E-03 0.477869 0.347E-02 0.009056 0.526E-04 6362.2752 94 -295.544444 0.405E-03 0.477656 0.344E-02 0.009055 0.521E-04 6367.9371 95 -295.544407 0.402E-03 0.477311 0.342E-02 0.009051 0.517E-04 6374.5390 96 -295.544346 0.402E-03 0.476879 0.341E-02 0.009042 0.519E-04 6396.0358 97 -295.544248 0.410E-03 0.476070 0.347E-02 0.009030 0.530E-04 6426.4617 98 -295.544267 0.404E-03 0.476196 0.342E-02 0.009032 0.523E-04 6429.5795 99 -295.544261 0.400E-03 0.476202 0.338E-02 0.009031 0.517E-04 6431.6468 100 -295.544303 0.398E-03 0.476560 0.337E-02 0.009036 0.515E-04 6450.1173 101 -295.544252 0.398E-03 0.476063 0.337E-02 0.009031 0.513E-04 6458.2452 103 -295.544297 0.395E-03 0.476602 0.334E-02 0.009034 0.511E-04 6489.5633 104 -295.544311 0.391E-03 0.476689 0.331E-02 0.009036 0.507E-04 6521.2069 105 -295.544286 0.388E-03 0.476486 0.329E-02 0.009032 0.503E-04 6556.3693 107 -295.544269 0.382E-03 0.476250 0.323E-02 0.009031 0.494E-04 6562.6486 108 -295.544269 0.378E-03 0.476306 0.321E-02 0.009030 0.490E-04 6570.1658 109 -295.544320 0.378E-03 0.476748 0.321E-02 0.009037 0.490E-04 6584.3333 110 -295.544302 0.375E-03 0.476594 0.318E-02 0.009035 0.486E-04 6599.0999 111 -295.544287 0.372E-03 0.476469 0.315E-02 0.009033 0.482E-04 6626.5136 112 -295.544236 0.372E-03 0.475877 0.316E-02 0.009029 0.480E-04 6630.3028 113 -295.544228 0.369E-03 0.475780 0.313E-02 0.009029 0.476E-04 6656.1180 114 -295.544263 0.367E-03 0.475997 0.311E-02 0.009034 0.475E-04 6682.8365 115 -295.544271 0.364E-03 0.476059 0.309E-02 0.009035 0.471E-04 6696.8146 116 -295.544280 0.361E-03 0.476239 0.307E-02 0.009035 0.467E-04 6698.5420 117 -295.544254 0.359E-03 0.476023 0.305E-02 0.009032 0.464E-04 6703.7496 118 -295.544191 0.361E-03 0.475534 0.306E-02 0.009023 0.467E-04 6718.9075 119 -295.544161 0.360E-03 0.475288 0.304E-02 0.009020 0.465E-04 6727.2688 120 -295.544078 0.366E-03 0.474568 0.310E-02 0.009010 0.472E-04 6757.7200 121 -295.544099 0.364E-03 0.474743 0.308E-02 0.009012 0.468E-04 6760.7639 122 -295.544014 0.365E-03 0.473958 0.310E-02 0.009003 0.468E-04 6781.6557 123 -295.544004 0.362E-03 0.473888 0.307E-02 0.009002 0.465E-04 6811.1922 124 -295.543963 0.361E-03 0.473487 0.307E-02 0.008998 0.463E-04 6841.2070 125 -295.543980 0.359E-03 0.473527 0.305E-02 0.009001 0.460E-04 6866.4317 126 -295.543892 0.367E-03 0.472776 0.312E-02 0.008990 0.469E-04 6897.3542 127 -295.543910 0.364E-03 0.472877 0.309E-02 0.008994 0.467E-04 6902.7535 128 -295.543937 0.362E-03 0.473172 0.308E-02 0.008996 0.464E-04 6926.2386 129 -295.543976 0.362E-03 0.473581 0.309E-02 0.009000 0.462E-04 6938.0979 131 -295.543952 0.358E-03 0.473404 0.306E-02 0.008997 0.455E-04 6958.2285 132 -295.543988 0.357E-03 0.473765 0.306E-02 0.009000 0.453E-04 6966.0605 133 -295.543980 0.354E-03 0.473704 0.304E-02 0.008999 0.450E-04 6967.1324 134 -295.543957 0.353E-03 0.473448 0.303E-02 0.008997 0.447E-04 6984.0593 135 -295.543954 0.350E-03 0.473437 0.300E-02 0.008997 0.444E-04 6997.3959 136 -295.543960 0.347E-03 0.473466 0.298E-02 0.008998 0.441E-04 7014.1614 137 -295.544002 0.347E-03 0.473839 0.298E-02 0.009003 0.441E-04 7037.5058 138 -295.544069 0.351E-03 0.474366 0.301E-02 0.009012 0.446E-04 7058.2919 139 -295.544109 0.351E-03 0.474730 0.301E-02 0.009016 0.445E-04 7072.0688 141 -295.544092 0.347E-03 0.474619 0.298E-02 0.009014 0.440E-04 7086.2731 142 -295.544142 0.348E-03 0.475023 0.298E-02 0.009020 0.442E-04 7104.5731 143 -295.544173 0.343E-03 0.475244 0.293E-02 0.009024 0.437E-04 7130.3680 144 -295.544202 0.342E-03 0.475456 0.292E-02 0.009028 0.436E-04 7142.7917 145 -295.544168 0.342E-03 0.475096 0.292E-02 0.009025 0.434E-04 7147.1606 146 -295.544195 0.340E-03 0.475238 0.291E-02 0.009029 0.433E-04 7162.4746 147 -295.544155 0.340E-03 0.474810 0.292E-02 0.009026 0.432E-04 7189.6939 148 -295.544146 0.338E-03 0.474750 0.290E-02 0.009025 0.429E-04 7202.8245 149 -295.544215 0.343E-03 0.475329 0.294E-02 0.009033 0.435E-04 7229.0068 150 -295.544201 0.341E-03 0.475247 0.292E-02 0.009031 0.433E-04 7231.6424 151 -295.544200 0.339E-03 0.475187 0.290E-02 0.009032 0.430E-04 7249.5775 152 -295.544180 0.335E-03 0.475039 0.286E-02 0.009028 0.424E-04 7277.0214 153 -295.544188 0.333E-03 0.475116 0.285E-02 0.009029 0.422E-04 7300.8863 154 -295.544221 0.332E-03 0.475366 0.284E-02 0.009034 0.421E-04 7320.9875 155 -295.544195 0.331E-03 0.475152 0.283E-02 0.009030 0.420E-04 7348.3931 156 -295.544168 0.330E-03 0.474942 0.282E-02 0.009026 0.419E-04 7366.0594 157 -295.544132 0.330E-03 0.474687 0.281E-02 0.009021 0.420E-04 7385.8657 158 -295.544134 0.328E-03 0.474657 0.279E-02 0.009022 0.417E-04 7393.0609 159 -295.544138 0.326E-03 0.474653 0.278E-02 0.009023 0.415E-04 7414.0497 160 -295.544146 0.324E-03 0.474747 0.276E-02 0.009023 0.412E-04 7435.0568 161 -295.544165 0.324E-03 0.474831 0.276E-02 0.009027 0.412E-04 7442.5419 162 -295.544155 0.322E-03 0.474781 0.274E-02 0.009026 0.410E-04 7449.3917 163 -295.544149 0.320E-03 0.474664 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11955.3858 883 -295.544429 0.132E-03 0.477124 0.111E-02 0.009059 0.169E-04 11960.0987 884 -295.544428 0.131E-03 0.477109 0.111E-02 0.009060 0.168E-04 11963.3737 885 -295.544423 0.131E-03 0.477064 0.111E-02 0.009059 0.168E-04 11973.0477 887 -295.544429 0.131E-03 0.477108 0.111E-02 0.009060 0.168E-04 11976.4428 888 -295.544435 0.131E-03 0.477169 0.111E-02 0.009060 0.168E-04 11979.7033 889 -295.544439 0.131E-03 0.477197 0.111E-02 0.009061 0.168E-04 11987.5555 891 -295.544431 0.131E-03 0.477149 0.111E-02 0.009060 0.168E-04 11990.7425 892 -295.544436 0.131E-03 0.477187 0.111E-02 0.009060 0.168E-04 12001.2958 895 -295.544435 0.131E-03 0.477180 0.110E-02 0.009060 0.167E-04 12004.5434 896 -295.544429 0.131E-03 0.477134 0.110E-02 0.009059 0.167E-04 12015.5265 899 -295.544427 0.130E-03 0.477127 0.110E-02 0.009059 0.167E-04 12019.6072 901 -295.544424 0.130E-03 0.477091 0.110E-02 0.009059 0.167E-04 12030.6527 903 -295.544413 0.130E-03 0.476993 0.110E-02 0.009057 0.167E-04 12034.5927 904 -295.544416 0.130E-03 0.477028 0.110E-02 0.009058 0.167E-04 12037.6037 905 -295.544408 0.130E-03 0.476955 0.110E-02 0.009057 0.167E-04 12045.9512 908 -295.544413 0.130E-03 0.477023 0.110E-02 0.009057 0.166E-04 12047.3948 909 -295.544413 0.130E-03 0.477008 0.110E-02 0.009057 0.166E-04 12051.3231 910 -295.544411 0.130E-03 0.477002 0.110E-02 0.009057 0.166E-04 12052.6840 911 -295.544413 0.130E-03 0.477020 0.109E-02 0.009057 0.166E-04 12059.8832 914 -295.544420 0.129E-03 0.477057 0.109E-02 0.009058 0.166E-04 12060.9133 915 -295.544425 0.129E-03 0.477076 0.109E-02 0.009059 0.166E-04 12065.6091 917 -295.544425 0.129E-03 0.477070 0.109E-02 0.009059 0.165E-04 12069.6547 918 -295.544421 0.129E-03 0.477050 0.109E-02 0.009058 0.165E-04 12075.0077 919 -295.544424 0.129E-03 0.477085 0.109E-02 0.009059 0.165E-04 12077.5668 920 -295.544425 0.129E-03 0.477089 0.109E-02 0.009059 0.165E-04 12080.4521 921 -295.544421 0.129E-03 0.477063 0.108E-02 0.009059 0.165E-04 12086.8372 923 -295.544410 0.129E-03 0.476945 0.109E-02 0.009057 0.165E-04 12090.3657 925 -295.544407 0.128E-03 0.476929 0.108E-02 0.009057 0.164E-04 12093.6124 926 -295.544411 0.128E-03 0.476955 0.108E-02 0.009058 0.164E-04 12101.2290 929 -295.544409 0.128E-03 0.476915 0.108E-02 0.009058 0.164E-04 12107.0185 931 -295.544409 0.128E-03 0.476947 0.108E-02 0.009057 0.164E-04 12109.3645 932 -295.544409 0.128E-03 0.476941 0.108E-02 0.009057 0.164E-04 12116.5214 934 -295.544418 0.128E-03 0.477010 0.108E-02 0.009059 0.164E-04 12117.9035 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 9.058543718460111E-003 ------- .. >>>>> [ RES MEM : 5.432598 GB ] [ VIRT MEM : 15.611599 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30982.902829 s ] [ CPU TIME: 2041615.772888 s ] <<<<< .. * Number of generators 2621434 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 5.471504 GB ] [ VIRT MEM : 15.651646 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30982.966705 s ] [ CPU TIME: 2041615.835514 s ] <<<<< .. * Number of selectors 2621434 * pt2_n_tasks_max 263 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9478758567904895 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.48052088 # PT2 -0.06389697 0.00012772 # rPT2 -0.06332335 0.00012657 # # E+PT2 -295.54441785 0.00012772 # E+rPT2 -295.54384423 0.00012657 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 4.523411621066276E-003 E = -295.480520876420 Variance = 0.477010359984909 +/- 1.077463634054619E-003 PT norm = 9.517638214630829E-002 +/- 8.600756852056716E-005 PT2 = -6.389697129896028E-002 +/- 1.277183592093341E-004 rPT2 = -6.332335392899496E-002 +/- 1.265718029983492E-004 E+PT2 = -295.544417847719 +/- 1.277183592093341E-004 E+rPT2 = -295.543844230349 +/- 1.265718029983492E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.79559953240 Vee = 312.217158159195 Vecp = 0.000000000000000E+000 T = 295.240246113767 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0727 -295.57363318 -0.0831 -295.57228657 -0.0949 -295.57034655 -0.1076 -295.56977206 -0.1229 -295.56871097 -0.1404 -295.56837187 -0.1627 -295.56768162 =========== =================== * Number of unique alpha determinants 343815 * Number of unique beta determinants 343960 .. >>>>> [ RES MEM : 6.768570 GB ] [ VIRT MEM : 16.990932 GB ] <<<<< .. .. >>>>> [ WALL TIME: 33600.942610 s ] [ CPU TIME: 2044928.529700 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 128 * Memory(Gb) 9.149316910654306 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.4805208764 0.004523 0.193E-02 1 -295.4927469385 0.003991 0.197E-03 2 -295.4930065870 0.003999 0.152E-04 3 -295.4930469412 0.004011 0.280E-05 4 -295.4930571911 0.004006 0.762E-06 5 -295.4930604305 0.003993 0.192E-06 6 -295.4930612606 0.003988 0.457E-07 7 -295.4930614564 0.003987 0.943E-08 8 -295.4930614919 0.003987 0.185E-08 9 -295.4930614986 0.003987 0.373E-09 10 -295.4930614999 0.003987 0.780E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 11.761036 GB ] [ VIRT MEM : 22.853283 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61900.833415 s ] [ CPU TIME: 2077106.180943 s ] <<<<< .. .. >>>>> [ RES MEM : 6.292309 GB ] [ VIRT MEM : 16.445065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61901.376137 s ] [ CPU TIME: 2077122.560305 s ] <<<<< .. * Energy of state 1 -295.4930614999179 * S^2 of state 1 0.3986724039742014E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 6.276661 GB ] [ VIRT MEM : 16.445065 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61935.142997 s ] [ CPU TIME: 2077432.399609 s ] <<<<< .. * Number of generators 5242864 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 6.379463 GB ] [ VIRT MEM : 16.532864 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61937.891880 s ] [ CPU TIME: 2077556.056610 s ] <<<<< .. * Number of selectors 5242864 * pt2_n_tasks_max 525 * PT2 Energy denominator -295.4930614999179 .. >>>>> [ RES MEM : 7.082886 GB ] [ VIRT MEM : 17.236977 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61940.298948 s ] [ CPU TIME: 2077762.951311 s ] <<<<< .. * Number of generators 5242864 * Number of comb teeth 100 .. >>>>> [ RES MEM : 7.082886 GB ] [ VIRT MEM : 17.236977 GB ] <<<<< .. .. >>>>> [ WALL TIME: 61940.386557 s ] [ CPU TIME: 2077763.038798 s ] <<<<< .. * Number of selectors 5242864 * pt2_n_tasks_max 525 * Number of tasks 5582274 * Number of fragmented tasks 8809 * Number of threads for PT2 128 * Memory (Gb) 45.43931597203017 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.549960 0.389E-02 0.435547 0.333E-01 0.007825 0.475E-03 4857.1212 4 -295.550682 0.275E-02 0.443561 0.241E-01 0.007891 0.330E-03 5851.3130 5 -295.549578 0.239E-02 0.433039 0.214E-01 0.007780 0.277E-03 6695.0247 6 -295.548744 0.212E-02 0.425617 0.190E-01 0.007676 0.248E-03 7572.3969 7 -295.548334 0.182E-02 0.422633 0.162E-01 0.007619 0.216E-03 8067.3971 8 -295.548177 0.158E-02 0.421552 0.140E-01 0.007596 0.187E-03 8808.6453 9 -295.548280 0.139E-02 0.423261 0.125E-01 0.007595 0.164E-03 9350.2674 10 -295.548200 0.124E-02 0.423165 0.111E-01 0.007576 0.147E-03 9472.1687 11 -295.548622 0.120E-02 0.426310 0.105E-01 0.007633 0.145E-03 9581.9827 12 -295.548323 0.113E-02 0.424062 0.983E-02 0.007592 0.138E-03 9865.1567 13 -295.548679 0.110E-02 0.426844 0.948E-02 0.007640 0.134E-03 9988.4961 14 -295.548845 0.103E-02 0.429319 0.913E-02 0.007646 0.123E-03 10343.3451 15 -295.548647 0.973E-03 0.428323 0.852E-02 0.007617 0.119E-03 10549.5464 16 -295.548523 0.915E-03 0.427593 0.797E-02 0.007596 0.113E-03 10600.1960 17 -295.548223 0.911E-03 0.425230 0.785E-02 0.007555 0.114E-03 10692.8695 18 -295.548600 0.940E-03 0.428274 0.802E-02 0.007609 0.120E-03 10830.4483 19 -295.548454 0.901E-03 0.426564 0.777E-02 0.007600 0.114E-03 11184.2563 20 -295.548412 0.855E-03 0.425750 0.743E-02 0.007602 0.108E-03 11474.7019 21 -295.548161 0.852E-03 0.423074 0.755E-02 0.007581 0.105E-03 11529.4837 22 -295.547933 0.844E-03 0.421008 0.749E-02 0.007555 0.103E-03 11644.4382 23 -295.547976 0.808E-03 0.420977 0.717E-02 0.007566 0.990E-04 11739.1103 24 -295.548206 0.812E-03 0.422891 0.718E-02 0.007593 0.988E-04 11923.1059 25 -295.548220 0.779E-03 0.422743 0.689E-02 0.007599 0.949E-04 12030.4270 26 -295.548361 0.757E-03 0.424369 0.676E-02 0.007612 0.920E-04 12117.8176 27 -295.548184 0.750E-03 0.422992 0.665E-02 0.007588 0.918E-04 12453.7126 28 -295.548282 0.729E-03 0.423324 0.642E-02 0.007606 0.903E-04 12732.0328 29 -295.548166 0.718E-03 0.422469 0.627E-02 0.007589 0.899E-04 12905.2819 30 -295.548125 0.692E-03 0.421748 0.604E-02 0.007589 0.868E-04 13066.2387 31 -295.547902 0.705E-03 0.419539 0.623E-02 0.007568 0.866E-04 13162.4652 32 -295.547727 0.707E-03 0.417949 0.629E-02 0.007547 0.860E-04 13296.6359 33 -295.547797 0.689E-03 0.418351 0.611E-02 0.007558 0.844E-04 13399.5547 34 -295.547840 0.670E-03 0.418555 0.593E-02 0.007566 0.822E-04 13545.3278 35 -295.547973 0.664E-03 0.419773 0.589E-02 0.007580 0.810E-04 13652.6884 36 -295.548015 0.648E-03 0.420054 0.574E-02 0.007586 0.791E-04 13761.2802 37 -295.548005 0.630E-03 0.419794 0.558E-02 0.007587 0.769E-04 13811.0470 38 -295.547817 0.641E-03 0.418222 0.567E-02 0.007563 0.784E-04 13859.8892 39 -295.547781 0.625E-03 0.417686 0.555E-02 0.007563 0.763E-04 13928.5461 40 -295.547805 0.610E-03 0.418251 0.543E-02 0.007562 0.744E-04 13992.6163 41 -295.547703 0.603E-03 0.417476 0.535E-02 0.007548 0.739E-04 14092.8825 42 -295.547659 0.590E-03 0.417349 0.522E-02 0.007539 0.726E-04 14195.8620 43 -295.547595 0.580E-03 0.416846 0.512E-02 0.007530 0.718E-04 14316.1151 44 -295.547515 0.573E-03 0.416326 0.503E-02 0.007518 0.711E-04 14340.3322 45 -295.547371 0.576E-03 0.415075 0.505E-02 0.007501 0.716E-04 14416.0048 46 -295.547390 0.564E-03 0.415479 0.496E-02 0.007501 0.700E-04 14430.5369 47 -295.547599 0.590E-03 0.417603 0.530E-02 0.007521 0.716E-04 14541.6714 48 -295.547710 0.591E-03 0.418344 0.527E-02 0.007538 0.721E-04 14581.4550 49 -295.547736 0.582E-03 0.418400 0.519E-02 0.007544 0.709E-04 14641.9413 50 -295.547748 0.570E-03 0.418440 0.508E-02 0.007546 0.695E-04 14725.0394 51 -295.547774 0.559E-03 0.418739 0.499E-02 0.007548 0.682E-04 14798.3270 52 -295.547746 0.545E-03 0.418518 0.486E-02 0.007545 0.665E-04 14867.7737 53 -295.547855 0.545E-03 0.419602 0.489E-02 0.007556 0.662E-04 14914.9339 54 -295.547827 0.536E-03 0.419306 0.481E-02 0.007553 0.650E-04 14990.3576 55 -295.547838 0.525E-03 0.419451 0.472E-02 0.007554 0.640E-04 15040.8399 56 -295.547910 0.521E-03 0.420159 0.468E-02 0.007561 0.633E-04 15066.5419 57 -295.547913 0.512E-03 0.420173 0.460E-02 0.007561 0.621E-04 15069.5469 58 -295.547799 0.514E-03 0.419062 0.464E-02 0.007550 0.620E-04 15152.7329 59 -295.547950 0.527E-03 0.420286 0.472E-02 0.007570 0.640E-04 15171.4042 60 -295.547944 0.519E-03 0.420075 0.465E-02 0.007571 0.630E-04 15207.3455 61 -295.548101 0.532E-03 0.421553 0.478E-02 0.007588 0.643E-04 15258.6747 62 -295.548142 0.525E-03 0.421882 0.471E-02 0.007593 0.635E-04 15298.9984 63 -295.548175 0.518E-03 0.422070 0.464E-02 0.007598 0.627E-04 15382.3494 64 -295.548238 0.514E-03 0.422308 0.458E-02 0.007611 0.627E-04 15387.8956 65 -295.548369 0.523E-03 0.423129 0.458E-02 0.007631 0.650E-04 15414.7532 66 -295.548358 0.515E-03 0.423156 0.451E-02 0.007628 0.641E-04 15424.6567 67 -295.548306 0.510E-03 0.422779 0.446E-02 0.007621 0.636E-04 15461.0511 68 -295.548211 0.511E-03 0.421930 0.448E-02 0.007610 0.636E-04 15512.1496 69 -295.548363 0.526E-03 0.423202 0.459E-02 0.007629 0.655E-04 15582.6287 70 -295.548396 0.520E-03 0.423744 0.456E-02 0.007629 0.645E-04 15594.3663 71 -295.548349 0.515E-03 0.423261 0.451E-02 0.007626 0.638E-04 15676.5144 72 -295.548328 0.508E-03 0.423248 0.445E-02 0.007621 0.631E-04 15700.9242 73 -295.548416 0.509E-03 0.424036 0.446E-02 0.007631 0.631E-04 15733.5783 74 -295.548450 0.502E-03 0.424369 0.440E-02 0.007634 0.623E-04 15825.7593 75 -295.548438 0.496E-03 0.424197 0.434E-02 0.007633 0.615E-04 15857.5551 76 -295.548436 0.489E-03 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0.121E-03 0.421910 0.105E-02 0.007571 0.151E-04 31414.8537 1164 -295.548049 0.121E-03 0.421871 0.105E-02 0.007571 0.151E-04 31424.0063 1165 -295.548050 0.121E-03 0.421877 0.105E-02 0.007571 0.150E-04 31429.0791 1166 -295.548049 0.121E-03 0.421862 0.105E-02 0.007571 0.150E-04 31438.8261 1167 -295.548047 0.121E-03 0.421844 0.105E-02 0.007571 0.150E-04 31448.4201 1169 -295.548058 0.121E-03 0.421934 0.105E-02 0.007572 0.150E-04 31455.6433 1171 -295.548052 0.121E-03 0.421887 0.105E-02 0.007571 0.150E-04 31477.9238 1174 -295.548052 0.121E-03 0.421883 0.105E-02 0.007571 0.150E-04 31480.0441 1175 -295.548057 0.121E-03 0.421920 0.105E-02 0.007572 0.150E-04 31484.7498 1176 -295.548063 0.121E-03 0.421969 0.105E-02 0.007573 0.150E-04 31491.2749 1177 -295.548066 0.121E-03 0.421994 0.105E-02 0.007573 0.150E-04 31503.0511 1179 -295.548066 0.120E-03 0.421999 0.105E-02 0.007573 0.150E-04 31511.9214 1180 -295.548070 0.120E-03 0.422040 0.105E-02 0.007573 0.150E-04 31513.1992 1181 -295.548071 0.120E-03 0.422058 0.105E-02 0.007573 0.150E-04 31527.0892 1184 -295.548076 0.120E-03 0.422106 0.104E-02 0.007574 0.150E-04 31531.2626 1185 -295.548071 0.120E-03 0.422057 0.104E-02 0.007573 0.150E-04 31537.8052 1186 -295.548073 0.120E-03 0.422077 0.104E-02 0.007574 0.150E-04 31550.9547 1188 -295.548069 0.120E-03 0.422033 0.104E-02 0.007573 0.149E-04 31557.4804 1189 -295.548069 0.120E-03 0.422031 0.104E-02 0.007573 0.149E-04 31560.9451 1190 -295.548067 0.120E-03 0.422016 0.104E-02 0.007573 0.149E-04 31579.8268 1193 -295.548070 0.120E-03 0.422034 0.104E-02 0.007574 0.149E-04 31591.3878 1195 -295.548059 0.120E-03 0.421939 0.104E-02 0.007572 0.149E-04 31593.3314 1196 -295.548063 0.120E-03 0.421972 0.104E-02 0.007573 0.149E-04 31605.2561 1198 -295.548064 0.119E-03 0.421980 0.104E-02 0.007573 0.149E-04 31608.3906 1199 -295.548064 0.119E-03 0.421991 0.104E-02 0.007573 0.148E-04 31614.3117 1200 -295.548064 0.119E-03 0.421987 0.104E-02 0.007573 0.148E-04 31628.6223 1202 -295.548070 0.119E-03 0.422032 0.104E-02 0.007574 0.149E-04 31631.0348 1203 -295.548069 0.119E-03 0.422022 0.104E-02 0.007573 0.148E-04 31642.8529 1204 -295.548070 0.119E-03 0.422030 0.104E-02 0.007574 0.148E-04 31654.4033 1206 -295.548065 0.119E-03 0.421987 0.103E-02 0.007573 0.148E-04 31656.4265 1207 -295.548067 0.119E-03 0.422003 0.103E-02 0.007573 0.148E-04 31662.8275 1208 -295.548070 0.119E-03 0.422022 0.103E-02 0.007574 0.148E-04 31666.3462 1209 -295.548067 0.119E-03 0.421994 0.103E-02 0.007573 0.148E-04 31680.0828 1213 -295.548069 0.119E-03 0.422024 0.103E-02 0.007573 0.148E-04 31684.4694 1214 -295.548075 0.119E-03 0.422074 0.103E-02 0.007574 0.148E-04 31688.3903 1215 -295.548078 0.119E-03 0.422106 0.103E-02 0.007574 0.148E-04 31704.2328 1216 -295.548076 0.119E-03 0.422098 0.103E-02 0.007574 0.148E-04 31706.8263 1217 -295.548072 0.119E-03 0.422065 0.103E-02 0.007574 0.148E-04 31712.7334 1218 -295.548078 0.119E-03 0.422110 0.103E-02 0.007574 0.148E-04 31716.6093 1219 -295.548081 0.119E-03 0.422137 0.103E-02 0.007575 0.148E-04 31729.0071 1222 -295.548075 0.118E-03 0.422072 0.103E-02 0.007574 0.147E-04 31732.0354 1223 -295.548075 0.118E-03 0.422073 0.103E-02 0.007574 0.147E-04 31736.3099 1224 -295.548078 0.118E-03 0.422102 0.103E-02 0.007575 0.147E-04 31741.7943 1225 -295.548073 0.118E-03 0.422054 0.103E-02 0.007574 0.147E-04 31753.6918 1227 -295.548069 0.118E-03 0.422009 0.103E-02 0.007574 0.147E-04 31758.1692 1228 -295.548065 0.118E-03 0.421976 0.103E-02 0.007573 0.147E-04 31766.0603 1229 -295.548062 0.118E-03 0.421950 0.103E-02 0.007573 0.147E-04 31777.8614 1231 -295.548060 0.118E-03 0.421937 0.102E-02 0.007573 0.147E-04 31785.1012 1232 -295.548059 0.118E-03 0.421921 0.102E-02 0.007572 0.147E-04 31786.9255 1233 -295.548059 0.118E-03 0.421928 0.102E-02 0.007572 0.147E-04 31793.8641 1234 -295.548060 0.118E-03 0.421942 0.102E-02 0.007572 0.146E-04 31801.8216 1236 -295.548055 0.118E-03 0.421893 0.102E-02 0.007572 0.146E-04 31806.1089 1237 -295.548065 0.118E-03 0.422002 0.103E-02 0.007573 0.147E-04 31811.0924 1238 -295.548066 0.118E-03 0.422012 0.103E-02 0.007573 0.146E-04 31826.0410 1241 -295.548067 0.118E-03 0.422019 0.102E-02 0.007573 0.146E-04 31830.4223 1242 -295.548062 0.118E-03 0.421980 0.102E-02 0.007572 0.146E-04 31836.5505 1243 -295.548062 0.118E-03 0.421982 0.102E-02 0.007572 0.146E-04 31850.5316 1245 -295.548058 0.118E-03 0.421947 0.102E-02 0.007572 0.146E-04 31853.7033 1246 -295.548054 0.117E-03 0.421907 0.102E-02 0.007571 0.146E-04 31859.5906 1247 -295.548053 0.117E-03 0.421907 0.102E-02 0.007571 0.146E-04 31864.8368 1248 -295.548050 0.117E-03 0.421874 0.102E-02 0.007571 0.146E-04 31873.4557 1250 -295.548057 0.117E-03 0.421951 0.102E-02 0.007572 0.146E-04 31876.6614 1251 -295.548058 0.117E-03 0.421955 0.102E-02 0.007572 0.145E-04 31881.0733 1252 -295.548059 0.117E-03 0.421969 0.102E-02 0.007572 0.145E-04 31885.8015 1253 -295.548062 0.117E-03 0.421983 0.102E-02 0.007572 0.145E-04 31901.7275 1256 -295.548058 0.117E-03 0.421941 0.102E-02 0.007572 0.145E-04 31905.9517 1257 -295.548055 0.117E-03 0.421930 0.102E-02 0.007572 0.145E-04 31909.9188 1258 -295.548055 0.117E-03 0.421920 0.102E-02 0.007571 0.145E-04 31915.0473 1259 -295.548058 0.117E-03 0.421945 0.102E-02 0.007572 0.145E-04 31928.7522 1262 -295.548065 0.117E-03 0.422005 0.102E-02 0.007573 0.145E-04 31937.9929 1263 -295.548067 0.117E-03 0.422023 0.102E-02 0.007573 0.145E-04 31941.6696 1264 -295.548071 0.117E-03 0.422066 0.102E-02 0.007573 0.145E-04 31952.7791 1267 -295.548076 0.116E-03 0.422115 0.101E-02 0.007574 0.144E-04 31958.0399 1269 -295.548077 0.116E-03 0.422109 0.101E-02 0.007574 0.144E-04 31966.0178 1270 -295.548075 0.116E-03 0.422094 0.101E-02 0.007574 0.144E-04 31978.5993 1273 -295.548072 0.116E-03 0.422055 0.101E-02 0.007574 0.144E-04 31987.5282 1274 -295.548068 0.116E-03 0.422025 0.101E-02 0.007573 0.144E-04 31992.0006 1275 -295.548072 0.116E-03 0.422062 0.101E-02 0.007574 0.144E-04 32002.7955 1276 -295.548076 0.113E-03 0.422117 0.990E-03 0.007574 0.140E-04 32004.5210 1277 -295.548074 0.113E-03 0.422117 0.989E-03 0.007573 0.139E-04 32010.3026 1278 -295.548078 0.113E-03 0.422137 0.989E-03 0.007574 0.139E-04 32017.1042 1279 -295.548078 0.113E-03 0.422144 0.988E-03 0.007574 0.139E-04 32027.3400 1280 -295.548077 0.113E-03 0.422129 0.987E-03 0.007574 0.139E-04 32029.3921 1281 -295.548079 0.113E-03 0.422146 0.987E-03 0.007574 0.139E-04 32032.8898 1282 -295.548079 0.113E-03 0.422145 0.986E-03 0.007574 0.139E-04 32034.1502 1283 -295.548081 0.113E-03 0.422168 0.985E-03 0.007574 0.139E-04 32051.5658 1286 -295.548076 0.112E-03 0.422122 0.983E-03 0.007573 0.139E-04 32055.3492 1287 -295.548076 0.112E-03 0.422119 0.983E-03 0.007574 0.139E-04 32058.4034 1288 -295.548072 0.112E-03 0.422088 0.982E-03 0.007573 0.139E-04 32063.4532 1289 -295.548071 0.112E-03 0.422081 0.982E-03 0.007573 0.138E-04 32075.7383 1291 -295.548067 0.112E-03 0.422047 0.981E-03 0.007572 0.138E-04 32078.9482 1293 -295.548065 0.112E-03 0.422025 0.979E-03 0.007572 0.138E-04 32084.0764 1294 -295.548064 0.112E-03 0.422015 0.979E-03 0.007572 0.138E-04 32089.2781 1295 -295.548067 0.112E-03 0.422038 0.978E-03 0.007573 0.138E-04 32103.7073 1297 -295.548062 0.112E-03 0.421990 0.977E-03 0.007572 0.138E-04 32106.5523 1298 -295.548060 0.112E-03 0.421978 0.977E-03 0.007572 0.138E-04 32109.8062 1299 -295.548061 0.112E-03 0.421990 0.976E-03 0.007572 0.138E-04 32115.5974 1300 -295.548062 0.111E-03 0.421998 0.975E-03 0.007572 0.138E-04 32130.8624 1303 -295.548056 0.111E-03 0.421950 0.975E-03 0.007571 0.138E-04 32135.7478 1304 -295.548059 0.111E-03 0.421982 0.975E-03 0.007571 0.137E-04 32140.5002 1305 -295.548055 0.111E-03 0.421954 0.974E-03 0.007571 0.137E-04 32143.5582 1306 -295.548056 0.111E-03 0.421965 0.974E-03 0.007571 0.137E-04 32155.1468 1309 -295.548058 0.111E-03 0.421990 0.973E-03 0.007571 0.137E-04 32158.2951 1310 -295.548056 0.111E-03 0.421971 0.973E-03 0.007571 0.137E-04 32159.3499 1311 -295.548055 0.111E-03 0.421959 0.972E-03 0.007571 0.137E-04 32168.0268 1312 -295.548058 0.111E-03 0.421989 0.972E-03 0.007571 0.137E-04 32180.3459 1314 -295.548053 0.111E-03 0.421938 0.971E-03 0.007571 0.137E-04 32184.4329 1315 -295.548054 0.111E-03 0.421950 0.971E-03 0.007571 0.137E-04 32191.2739 1317 -295.548052 0.111E-03 0.421922 0.970E-03 0.007571 0.137E-04 32193.3268 1318 -295.548051 0.111E-03 0.421909 0.969E-03 0.007571 0.137E-04 32206.8841 1319 -295.548055 0.111E-03 0.421944 0.969E-03 0.007571 0.137E-04 32207.9985 1320 -295.548056 0.111E-03 0.421947 0.968E-03 0.007571 0.136E-04 32209.6011 1321 -295.548057 0.110E-03 0.421947 0.967E-03 0.007571 0.136E-04 32214.7829 1322 -295.548060 0.110E-03 0.421965 0.967E-03 0.007572 0.136E-04 32217.6048 1323 -295.548063 0.110E-03 0.421986 0.966E-03 0.007572 0.136E-04 32229.2841 1325 -295.548066 0.110E-03 0.422009 0.965E-03 0.007573 0.136E-04 32231.0974 1326 -295.548060 0.110E-03 0.421965 0.965E-03 0.007572 0.136E-04 32236.9883 1327 -295.548061 0.110E-03 0.421981 0.965E-03 0.007572 0.136E-04 32238.7107 1328 -295.548059 0.110E-03 0.421961 0.964E-03 0.007572 0.136E-04 32244.1895 1329 -295.548054 0.110E-03 0.421917 0.964E-03 0.007571 0.136E-04 32252.1228 1330 -295.548052 0.110E-03 0.421903 0.964E-03 0.007571 0.136E-04 32255.8251 1331 -295.548052 0.110E-03 0.421907 0.963E-03 0.007571 0.136E-04 32257.5137 1332 -295.548056 0.110E-03 0.421941 0.963E-03 0.007571 0.136E-04 32262.1109 1333 -295.548058 0.110E-03 0.421958 0.962E-03 0.007572 0.136E-04 32275.4978 1334 -295.548062 0.110E-03 0.421985 0.962E-03 0.007572 0.136E-04 32285.2417 1337 -295.548060 0.110E-03 0.421974 0.963E-03 0.007572 0.136E-04 32286.5570 1338 -295.548061 0.110E-03 0.421977 0.962E-03 0.007572 0.136E-04 32288.2379 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 7.572023780517003E-003 ------- .. >>>>> [ RES MEM : 7.215569 GB ] [ VIRT MEM : 17.551716 GB ] <<<<< .. .. >>>>> [ WALL TIME: 94251.281969 s ] [ CPU TIME: 6196956.131655 s ] <<<<< .. * Number of generators 5242864 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 7.215580 GB ] [ VIRT MEM : 17.551716 GB ] <<<<< .. .. >>>>> [ WALL TIME: 94251.375787 s ] [ CPU TIME: 6196956.224572 s ] <<<<< .. * Number of selectors 5242864 * pt2_n_tasks_max 525 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9552076517478539 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.49306150 # PT2 -0.05499999 0.00011002 # rPT2 -0.05458666 0.00010919 # # E+PT2 -295.54806149 0.00011002 # E+rPT2 -295.54764816 0.00010919 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 3.986724039742014E-003 E = -295.493061499918 Variance = 0.421977346564032 +/- 9.624998498114365E-004 PT norm = 8.701737631368234E-002 +/- 7.805719531024506E-005 PT2 = -5.499999374740044E-002 +/- 1.100206904633561E-004 rPT2 = -5.458666224279892E-002 +/- 1.091938718688782E-004 E+PT2 = -295.548061493665 +/- 1.100206904633561E-004 E+rPT2 = -295.547648162161 +/- 1.091938718688782E-004 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.81461747062 Vee = 312.196300560237 Vecp = 0.000000000000000E+000 T = 295.267581027452 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0633 -295.57141505 -0.0727 -295.57246754 -0.0831 -295.57213591 -0.0949 -295.57092714 -0.1076 -295.57036996 -0.1229 -295.56944303 -0.1404 -295.56902114 =========== =================== * Number of unique alpha determinants 587286 * Number of unique beta determinants 587075 .. >>>>> [ RES MEM : 8.663425 GB ] [ VIRT MEM : 19.066151 GB ] <<<<< .. .. >>>>> [ WALL TIME: 104761.539490 s ] [ CPU TIME: 6208691.577197 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 128 * Memory(Gb) 17.77026903256774 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.4930614999 0.003987 0.168E-02 1 -295.5041105803 0.003469 0.161E-03 2 -295.5043457388 0.003475 0.135E-04 3 -295.5043817340 0.003492 0.247E-05 4 -295.5043913899 0.003490 0.739E-06 5 -295.5043946657 0.003482 0.190E-06 6 -295.5043954949 0.003479 0.550E-07 7 -295.5043957247 0.003478 0.136E-07 8 -295.5043957802 0.003478 0.346E-08 9 -295.5043957928 0.003477 0.780E-09 10 -295.5043957958 0.003477 0.195E-09 11 -295.5043957965 0.003477 0.436E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 20.149075 GB ] [ VIRT MEM : 31.838612 GB ] <<<<< .. .. >>>>> [ WALL TIME: 166884.851951 s ] [ CPU TIME: 6278355.558970 s ] <<<<< .. .. >>>>> [ RES MEM : 8.742847 GB ] [ VIRT MEM : 19.024143 GB ] <<<<< .. .. >>>>> [ WALL TIME: 166886.049055 s ] [ CPU TIME: 6278359.397119 s ] <<<<< .. * Energy of state 1 -295.5043957965100 * S^2 of state 1 0.3477013428470499E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 8.729698 GB ] [ VIRT MEM : 19.024143 GB ] <<<<< .. .. >>>>> [ WALL TIME: 166953.677660 s ] [ CPU TIME: 6278844.969614 s ] <<<<< .. * Number of generators 10485733 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 8.328938 GB ] [ VIRT MEM : 18.939964 GB ] <<<<< .. .. >>>>> [ WALL TIME: 166959.514154 s ] [ CPU TIME: 6279015.843079 s ] <<<<< .. * Number of selectors 10485733 * pt2_n_tasks_max 870 * PT2 Energy denominator -295.5043957965100 .. >>>>> [ RES MEM : 9.973347 GB ] [ VIRT MEM : 20.585323 GB ] <<<<< .. .. >>>>> [ WALL TIME: 166966.084333 s ] [ CPU TIME: 6279580.502939 s ] <<<<< .. * Number of generators 10485733 * Number of comb teeth 100 .. >>>>> [ RES MEM : 10.051380 GB ] [ VIRT MEM : 20.663452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 166966.221934 s ] [ CPU TIME: 6279580.640392 s ] <<<<< .. * Number of selectors 10485733 * pt2_n_tasks_max 870 * Number of tasks 11018692 * Number of fragmented tasks 9573 * Number of threads for PT2 128 * Memory (Gb) 46.03387485783547 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.557238 0.422E-02 0.423898 0.371E-01 0.006943 0.456E-03 947.4038 4 -295.554819 0.388E-02 0.405931 0.317E-01 0.006618 0.469E-03 1132.6661 5 -295.556429 0.340E-02 0.421026 0.289E-01 0.006806 0.408E-03 1296.6265 6 -295.555434 0.293E-02 0.412919 0.248E-01 0.006679 0.354E-03 1459.9294 7 -295.554793 0.254E-02 0.407879 0.214E-01 0.006595 0.310E-03 1547.1843 8 -295.554484 0.221E-02 0.402563 0.192E-01 0.006589 0.267E-03 1697.8866 9 -295.553943 0.202E-02 0.398468 0.174E-01 0.006513 0.247E-03 1828.8311 10 -295.554012 0.180E-02 0.399021 0.155E-01 0.006517 0.221E-03 1844.4090 11 -295.553815 0.164E-02 0.398055 0.140E-01 0.006483 0.203E-03 1865.8556 12 -295.553865 0.150E-02 0.396923 0.128E-01 0.006513 0.188E-03 1933.2549 13 -295.553931 0.138E-02 0.397148 0.117E-01 0.006525 0.174E-03 1959.4188 14 -295.553589 0.132E-02 0.393067 0.116E-01 0.006502 0.163E-03 2038.0156 15 -295.553707 0.123E-02 0.393136 0.108E-01 0.006530 0.154E-03 2076.8454 16 -295.553681 0.115E-02 0.392693 0.101E-01 0.006530 0.143E-03 2088.6115 17 -295.553816 0.109E-02 0.393972 0.954E-02 0.006544 0.135E-03 2113.5668 18 -295.553496 0.107E-02 0.391573 0.929E-02 0.006501 0.135E-03 2152.5813 19 -295.553725 0.104E-02 0.393991 0.912E-02 0.006523 0.129E-03 2220.0329 20 -295.553284 0.108E-02 0.389949 0.951E-02 0.006474 0.132E-03 2289.7442 21 -295.553168 0.103E-02 0.389467 0.906E-02 0.006453 0.127E-03 2300.0097 22 -295.553431 0.102E-02 0.391120 0.881E-02 0.006491 0.127E-03 2326.4880 23 -295.553453 0.974E-03 0.390776 0.841E-02 0.006501 0.122E-03 2346.6952 24 -295.553002 0.104E-02 0.386756 0.902E-02 0.006448 0.128E-03 2398.9376 25 -295.553143 0.100E-02 0.387704 0.870E-02 0.006467 0.125E-03 2425.7757 26 -295.552710 0.105E-02 0.384007 0.909E-02 0.006414 0.130E-03 2431.9745 27 -295.553024 0.106E-02 0.387077 0.928E-02 0.006449 0.130E-03 2501.0014 28 -295.552906 0.103E-02 0.386240 0.898E-02 0.006432 0.126E-03 2552.6003 29 -295.553091 0.101E-02 0.388098 0.889E-02 0.006452 0.123E-03 2584.8046 30 -295.553219 0.985E-03 0.389600 0.871E-02 0.006462 0.120E-03 2632.6894 31 -295.553349 0.961E-03 0.390428 0.849E-02 0.006483 0.117E-03 2649.4419 32 -295.553482 0.939E-03 0.391065 0.824E-02 0.006507 0.116E-03 2692.8710 33 -295.553330 0.925E-03 0.389840 0.810E-02 0.006488 0.114E-03 2708.0396 34 -295.553209 0.905E-03 0.388424 0.799E-02 0.006479 0.111E-03 2747.2491 35 -295.553116 0.885E-03 0.387792 0.779E-02 0.006466 0.108E-03 2774.9119 36 -295.552927 0.880E-03 0.386276 0.772E-02 0.006441 0.108E-03 2792.0034 37 -295.552914 0.854E-03 0.385744 0.752E-02 0.006445 0.105E-03 2801.3720 38 -295.553111 0.855E-03 0.387154 0.745E-02 0.006473 0.106E-03 2812.5676 39 -295.552908 0.860E-03 0.385281 0.754E-02 0.006450 0.106E-03 2823.5998 40 -295.552998 0.843E-03 0.386067 0.739E-02 0.006461 0.104E-03 2845.3084 41 -295.553009 0.822E-03 0.386348 0.721E-02 0.006459 0.101E-03 2866.9124 42 -295.552930 0.804E-03 0.385593 0.705E-02 0.006452 0.989E-04 2892.2453 43 -295.552902 0.785E-03 0.385188 0.690E-02 0.006450 0.966E-04 2916.5939 44 -295.552876 0.767E-03 0.384821 0.675E-02 0.006448 0.943E-04 2923.2093 45 -295.552913 0.750E-03 0.384921 0.658E-02 0.006456 0.925E-04 2942.2665 46 -295.553111 0.758E-03 0.386888 0.672E-02 0.006476 0.924E-04 2946.2104 47 -295.553093 0.742E-03 0.386643 0.658E-02 0.006475 0.904E-04 2967.3704 48 -295.553249 0.743E-03 0.388057 0.659E-02 0.006492 0.901E-04 2975.6372 49 -295.553226 0.727E-03 0.387910 0.646E-02 0.006489 0.880E-04 3003.4098 50 -295.553128 0.719E-03 0.386942 0.640E-02 0.006479 0.868E-04 3013.6391 51 -295.553180 0.707E-03 0.387392 0.629E-02 0.006485 0.852E-04 3025.8802 52 -295.553088 0.700E-03 0.386514 0.624E-02 0.006475 0.842E-04 3043.7644 53 -295.553019 0.690E-03 0.385678 0.617E-02 0.006469 0.828E-04 3053.0106 54 -295.552912 0.686E-03 0.384803 0.612E-02 0.006455 0.825E-04 3079.6720 56 -295.552894 0.669E-03 0.384713 0.595E-02 0.006451 0.808E-04 3093.5266 58 -295.552854 0.657E-03 0.384264 0.583E-02 0.006448 0.795E-04 3112.9391 59 -295.552794 0.648E-03 0.383816 0.575E-02 0.006439 0.786E-04 3117.2082 60 -295.552777 0.638E-03 0.383667 0.566E-02 0.006438 0.774E-04 3124.8744 61 -295.552766 0.628E-03 0.383485 0.557E-02 0.006438 0.761E-04 3140.6166 62 -295.552704 0.621E-03 0.382916 0.551E-02 0.006431 0.752E-04 3152.4832 63 -295.552684 0.611E-03 0.382929 0.542E-02 0.006426 0.741E-04 3168.6110 64 -295.552619 0.605E-03 0.382341 0.537E-02 0.006418 0.733E-04 3178.8796 65 -295.552607 0.595E-03 0.382204 0.529E-02 0.006416 0.722E-04 3180.1571 67 -295.552640 0.584E-03 0.382455 0.523E-02 0.006421 0.704E-04 3194.5580 68 -295.552691 0.577E-03 0.382743 0.516E-02 0.006429 0.698E-04 3203.9980 69 -295.552703 0.569E-03 0.383087 0.509E-02 0.006427 0.688E-04 3226.4816 71 -295.552731 0.560E-03 0.383282 0.501E-02 0.006432 0.676E-04 3244.5438 73 -295.552750 0.548E-03 0.383407 0.490E-02 0.006435 0.661E-04 3253.7355 74 -295.552757 0.541E-03 0.383368 0.484E-02 0.006437 0.652E-04 3278.3751 76 -295.552809 0.531E-03 0.383741 0.476E-02 0.006444 0.639E-04 3291.4404 77 -295.552896 0.531E-03 0.384634 0.478E-02 0.006453 0.637E-04 3303.6122 78 -295.552935 0.526E-03 0.384827 0.472E-02 0.006460 0.633E-04 3324.8448 79 -295.552971 0.520E-03 0.385097 0.467E-02 0.006465 0.627E-04 3327.3527 80 -295.552963 0.514E-03 0.385112 0.461E-02 0.006463 0.619E-04 3345.0046 81 -295.552952 0.508E-03 0.385047 0.455E-02 0.006461 0.611E-04 3354.1435 82 -295.552947 0.501E-03 0.385005 0.449E-02 0.006460 0.605E-04 3367.8541 84 -295.552968 0.490E-03 0.385091 0.439E-02 0.006464 0.591E-04 3377.3816 85 -295.552954 0.484E-03 0.385050 0.434E-02 0.006462 0.585E-04 3394.6801 86 -295.552977 0.479E-03 0.385231 0.429E-02 0.006465 0.579E-04 3410.6841 87 -295.553046 0.478E-03 0.385779 0.427E-02 0.006474 0.580E-04 3427.0589 89 -295.553061 0.468E-03 0.385736 0.417E-02 0.006479 0.570E-04 3440.6309 90 -295.553035 0.464E-03 0.385569 0.413E-02 0.006475 0.565E-04 3443.8294 91 -295.553076 0.460E-03 0.385934 0.410E-02 0.006479 0.560E-04 3466.2846 92 -295.553008 0.460E-03 0.385313 0.410E-02 0.006471 0.560E-04 3482.7683 94 -295.552979 0.455E-03 0.385038 0.406E-02 0.006468 0.552E-04 3489.5136 95 -295.552978 0.450E-03 0.385020 0.402E-02 0.006468 0.546E-04 3494.8289 96 -295.552961 0.446E-03 0.384856 0.398E-02 0.006466 0.541E-04 3508.7449 97 -295.552892 0.447E-03 0.384273 0.399E-02 0.006457 0.542E-04 3522.5156 98 -295.552840 0.446E-03 0.383735 0.399E-02 0.006452 0.539E-04 3532.0158 100 -295.552878 0.438E-03 0.383870 0.391E-02 0.006459 0.531E-04 3543.1856 103 -295.552923 0.432E-03 0.384156 0.385E-02 0.006466 0.526E-04 3563.5651 104 -295.552910 0.428E-03 0.384013 0.381E-02 0.006465 0.521E-04 3581.6377 105 -295.552866 0.426E-03 0.383537 0.380E-02 0.006461 0.517E-04 3600.9129 107 -295.552819 0.419E-03 0.383281 0.374E-02 0.006454 0.510E-04 3606.0118 109 -295.552712 0.418E-03 0.382365 0.373E-02 0.006441 0.509E-04 3611.2908 110 -295.552714 0.414E-03 0.382306 0.369E-02 0.006442 0.505E-04 3632.0777 111 -295.552761 0.414E-03 0.382672 0.368E-02 0.006448 0.504E-04 3642.2412 112 -295.552761 0.410E-03 0.382691 0.364E-02 0.006448 0.499E-04 3649.3996 113 -295.552692 0.413E-03 0.382150 0.365E-02 0.006438 0.505E-04 3659.9883 114 -295.552659 0.410E-03 0.381779 0.364E-02 0.006436 0.501E-04 3680.3534 115 -295.552684 0.407E-03 0.382103 0.362E-02 0.006437 0.497E-04 3684.6875 117 -295.552603 0.407E-03 0.381398 0.362E-02 0.006428 0.497E-04 3691.8664 118 -295.552606 0.404E-03 0.381456 0.359E-02 0.006428 0.493E-04 3705.5112 120 -295.552563 0.402E-03 0.381142 0.357E-02 0.006421 0.491E-04 3719.1435 122 -295.552509 0.398E-03 0.380613 0.353E-02 0.006415 0.485E-04 3734.4331 123 -295.552525 0.396E-03 0.380907 0.353E-02 0.006416 0.482E-04 3748.6667 124 -295.552537 0.393E-03 0.381064 0.351E-02 0.006416 0.478E-04 3767.2939 125 -295.552553 0.390E-03 0.381198 0.348E-02 0.006418 0.475E-04 3782.5433 126 -295.552510 0.390E-03 0.380795 0.348E-02 0.006414 0.474E-04 3799.0947 127 -295.552468 0.389E-03 0.380425 0.347E-02 0.006408 0.473E-04 3803.9585 128 -295.552476 0.386E-03 0.380382 0.344E-02 0.006411 0.470E-04 3817.0462 131 -295.552388 0.381E-03 0.379705 0.338E-02 0.006399 0.465E-04 3831.9646 132 -295.552500 0.391E-03 0.380738 0.349E-02 0.006412 0.475E-04 3841.3804 134 -295.552506 0.386E-03 0.380706 0.344E-02 0.006414 0.470E-04 3854.5672 135 -295.552562 0.387E-03 0.381156 0.345E-02 0.006421 0.472E-04 3862.9785 136 -295.552536 0.385E-03 0.380946 0.343E-02 0.006418 0.470E-04 3876.1251 137 -295.552483 0.386E-03 0.380518 0.343E-02 0.006411 0.471E-04 3890.9488 138 -295.552447 0.385E-03 0.380152 0.343E-02 0.006408 0.469E-04 3904.4746 139 -295.552461 0.383E-03 0.380303 0.340E-02 0.006409 0.466E-04 3911.1354 141 -295.552435 0.378E-03 0.380071 0.337E-02 0.006406 0.460E-04 3915.6308 142 -295.552453 0.376E-03 0.380236 0.335E-02 0.006408 0.457E-04 3930.5547 143 -295.552455 0.373E-03 0.380265 0.333E-02 0.006408 0.454E-04 3951.4482 144 -295.552430 0.372E-03 0.380001 0.332E-02 0.006406 0.452E-04 3952.5258 145 -295.552442 0.370E-03 0.380066 0.330E-02 0.006408 0.449E-04 3959.2150 146 -295.552419 0.368E-03 0.379877 0.328E-02 0.006405 0.447E-04 3965.1638 147 -295.552382 0.367E-03 0.379522 0.328E-02 0.006401 0.446E-04 3979.4651 148 -295.552356 0.366E-03 0.379248 0.327E-02 0.006399 0.443E-04 3989.3243 149 -295.552408 0.367E-03 0.379684 0.328E-02 0.006405 0.445E-04 4002.9695 150 -295.552395 0.365E-03 0.379548 0.326E-02 0.006404 0.442E-04 4007.7352 151 -295.552353 0.365E-03 0.379176 0.326E-02 0.006399 0.442E-04 4014.0181 152 -295.552366 0.363E-03 0.379307 0.324E-02 0.006400 0.440E-04 4027.6303 153 -295.552403 0.362E-03 0.379559 0.323E-02 0.006406 0.440E-04 4045.0296 154 -295.552410 0.361E-03 0.379614 0.321E-02 0.006406 0.438E-04 4056.9935 155 -295.552361 0.362E-03 0.379188 0.322E-02 0.006401 0.439E-04 4083.5239 157 -295.552302 0.360E-03 0.378617 0.321E-02 0.006394 0.436E-04 4094.4949 158 -295.552297 0.357E-03 0.378514 0.319E-02 0.006394 0.434E-04 4101.6099 159 -295.552258 0.357E-03 0.378226 0.318E-02 0.006389 0.434E-04 4111.9892 160 -295.552238 0.355E-03 0.378100 0.316E-02 0.006386 0.433E-04 4125.4642 162 -295.552179 0.354E-03 0.377609 0.315E-02 0.006378 0.431E-04 4137.7900 163 -295.552241 0.357E-03 0.378314 0.321E-02 0.006384 0.431E-04 4150.7184 165 -295.552260 0.353E-03 0.378410 0.317E-02 0.006387 0.427E-04 4161.4273 167 -295.552251 0.349E-03 0.378342 0.313E-02 0.006385 0.422E-04 4170.5164 168 -295.552260 0.347E-03 0.378424 0.312E-02 0.006386 0.419E-04 4180.7060 169 -295.552241 0.346E-03 0.378267 0.311E-02 0.006384 0.417E-04 4195.5586 170 -295.552241 0.344E-03 0.378226 0.309E-02 0.006384 0.415E-04 4211.3437 171 -295.552232 0.342E-03 0.378070 0.307E-02 0.006384 0.412E-04 4223.1338 172 -295.552231 0.340E-03 0.378084 0.306E-02 0.006383 0.410E-04 4237.8021 174 -295.552237 0.336E-03 0.378170 0.302E-02 0.006384 0.407E-04 4250.6985 175 -295.552216 0.335E-03 0.378030 0.301E-02 0.006381 0.406E-04 4259.5888 176 -295.552210 0.333E-03 0.377960 0.299E-02 0.006380 0.404E-04 4271.8904 177 -295.552164 0.335E-03 0.377546 0.300E-02 0.006375 0.405E-04 4289.3123 180 -295.552167 0.329E-03 0.377451 0.295E-02 0.006377 0.397E-04 4291.5336 181 -295.552167 0.327E-03 0.377472 0.294E-02 0.006377 0.395E-04 4299.6186 182 -295.552147 0.326E-03 0.377342 0.292E-02 0.006374 0.394E-04 4321.4688 185 -295.552175 0.322E-03 0.377578 0.289E-02 0.006377 0.390E-04 4327.9068 186 -295.552181 0.321E-03 0.377601 0.288E-02 0.006378 0.388E-04 4344.4382 188 -295.552144 0.321E-03 0.377339 0.287E-02 0.006373 0.389E-04 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7282.5523 1327 -295.551749 0.116E-03 0.373966 0.103E-02 0.006326 0.140E-04 7296.2848 1330 -295.551748 0.115E-03 0.373964 0.103E-02 0.006326 0.140E-04 7297.6580 1339 -295.551752 0.115E-03 0.374017 0.103E-02 0.006326 0.140E-04 7298.9741 1342 -295.551750 0.115E-03 0.374009 0.103E-02 0.006326 0.140E-04 7312.1911 1346 -295.551759 0.115E-03 0.374081 0.103E-02 0.006327 0.139E-04 7316.8718 1349 -295.551757 0.115E-03 0.374065 0.103E-02 0.006327 0.139E-04 7320.2849 1353 -295.551760 0.114E-03 0.374086 0.102E-02 0.006327 0.139E-04 7322.6867 1361 -295.551757 0.114E-03 0.374062 0.102E-02 0.006327 0.138E-04 7331.6459 1372 -295.551766 0.114E-03 0.374117 0.102E-02 0.006328 0.138E-04 7342.9767 1373 -295.551767 0.114E-03 0.374118 0.102E-02 0.006329 0.138E-04 7345.8816 1387 -295.551768 0.113E-03 0.374138 0.101E-02 0.006329 0.137E-04 7359.5401 1391 -295.551747 0.112E-03 0.374010 0.100E-02 0.006325 0.135E-04 7364.0496 1392 -295.551745 0.112E-03 0.373983 0.100E-02 0.006325 0.135E-04 7372.2121 1407 -295.551744 0.111E-03 0.373981 0.996E-03 0.006325 0.134E-04 7380.0400 1419 -295.551744 0.111E-03 0.373980 0.991E-03 0.006325 0.134E-04 7388.8563 1420 -295.551745 0.111E-03 0.374001 0.990E-03 0.006325 0.134E-04 7390.9377 1421 -295.551741 0.110E-03 0.373970 0.990E-03 0.006324 0.134E-04 7394.2459 1435 -295.551753 0.110E-03 0.374060 0.984E-03 0.006326 0.133E-04 7407.4451 1440 -295.551755 0.110E-03 0.374080 0.982E-03 0.006326 0.133E-04 7411.0448 1441 -295.551751 0.110E-03 0.374048 0.982E-03 0.006326 0.133E-04 7412.2513 1444 -295.551747 0.110E-03 0.374014 0.981E-03 0.006325 0.133E-04 7417.7079 1447 -295.551751 0.109E-03 0.374046 0.979E-03 0.006326 0.132E-04 7419.9583 1457 -295.551745 0.109E-03 0.374005 0.974E-03 0.006325 0.132E-04 7435.9397 1467 -295.551737 0.108E-03 0.373902 0.970E-03 0.006324 0.131E-04 7443.2360 1483 -295.551749 0.108E-03 0.374030 0.965E-03 0.006326 0.131E-04 7456.7103 1487 -295.551746 0.108E-03 0.373997 0.964E-03 0.006325 0.130E-04 7459.6836 1489 -295.551749 0.108E-03 0.374035 0.964E-03 0.006326 0.130E-04 7461.0791 1495 -295.551742 0.108E-03 0.373958 0.962E-03 0.006325 0.130E-04 7465.7548 1496 -295.551746 0.108E-03 0.373997 0.962E-03 0.006325 0.130E-04 7469.4893 1506 -295.551742 0.107E-03 0.373962 0.959E-03 0.006325 0.130E-04 7472.5854 1515 -295.551737 0.107E-03 0.373898 0.955E-03 0.006324 0.129E-04 7483.4629 1516 -295.551740 0.107E-03 0.373933 0.955E-03 0.006325 0.129E-04 7485.5974 1523 -295.551742 0.107E-03 0.373958 0.954E-03 0.006325 0.129E-04 7490.8126 1530 -295.551755 0.106E-03 0.374077 0.951E-03 0.006326 0.129E-04 7497.7003 1536 -295.551760 0.106E-03 0.374143 0.952E-03 0.006327 0.129E-04 7504.9888 1540 -295.551769 0.106E-03 0.374205 0.950E-03 0.006328 0.128E-04 7507.8247 1546 -295.551763 0.106E-03 0.374160 0.949E-03 0.006327 0.129E-04 7520.2442 1574 -295.551781 0.105E-03 0.374366 0.942E-03 0.006329 0.127E-04 7528.6679 1579 -295.551785 0.105E-03 0.374398 0.940E-03 0.006329 0.126E-04 7530.4850 1594 -295.551776 0.104E-03 0.374287 0.935E-03 0.006328 0.126E-04 7538.5036 1630 -295.551765 0.103E-03 0.374193 0.926E-03 0.006327 0.125E-04 7550.3927 1638 -295.551778 0.103E-03 0.374319 0.925E-03 0.006329 0.125E-04 7557.0651 1651 -295.551776 0.103E-03 0.374327 0.920E-03 0.006328 0.124E-04 7563.0513 1664 -295.551778 0.102E-03 0.374348 0.914E-03 0.006328 0.123E-04 7565.0607 1696 -295.551789 0.101E-03 0.374453 0.907E-03 0.006329 0.122E-04 7581.9031 1721 -295.551793 0.100E-03 0.374450 0.898E-03 0.006330 0.121E-04 7583.9062 1741 -295.551784 0.996E-04 0.374381 0.893E-03 0.006329 0.120E-04 7587.6527 1754 -295.551789 0.975E-04 0.374411 0.876E-03 0.006330 0.117E-04 7602.6405 1770 -295.551774 0.969E-04 0.374262 0.871E-03 0.006328 0.117E-04 7609.2636 1787 -295.551786 0.965E-04 0.374360 0.867E-03 0.006330 0.116E-04 7614.6598 1792 -295.551792 0.963E-04 0.374433 0.866E-03 0.006330 0.116E-04 7620.1585 1838 -295.551807 0.952E-04 0.374554 0.855E-03 0.006332 0.115E-04 7630.0833 1847 -295.551800 0.951E-04 0.374494 0.854E-03 0.006331 0.115E-04 7631.7622 1890 -295.551807 0.942E-04 0.374557 0.847E-03 0.006332 0.113E-04 7633.6714 1891 -295.551807 0.941E-04 0.374558 0.846E-03 0.006332 0.113E-04 7652.9922 1907 -295.551805 0.935E-04 0.374562 0.841E-03 0.006332 0.113E-04 7654.8993 1948 -295.551824 0.924E-04 0.374713 0.831E-03 0.006334 0.111E-04 7656.3800 1952 -295.551824 0.923E-04 0.374704 0.830E-03 0.006334 0.111E-04 7658.2319 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 6.333865141003955E-003 ------- .. >>>>> [ RES MEM : 9.965595 GB ] [ VIRT MEM : 20.863380 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174665.982773 s ] [ CPU TIME: 7255019.379289 s ] <<<<< .. * Number of generators 10485733 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 9.891125 GB ] [ VIRT MEM : 20.788181 GB ] <<<<< .. .. >>>>> [ WALL TIME: 174666.245851 s ] [ CPU TIME: 7255019.641655 s ] <<<<< .. * Number of selectors 10485733 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9614535287907460 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.50439580 # PT2 -0.04742279 0.00009167 # rPT2 -0.04712431 0.00009110 # # E+PT2 -295.55181858 0.00009167 # E+rPT2 -295.55152011 0.00009110 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 3.477013428470499E-003 E = -295.504395796510 Variance = 0.374648054193796 +/- 8.243707926472281E-004 PT norm = 7.958558375110379E-002 +/- 6.941438289221318E-005 PT2 = -4.742278782147824E-002 +/- 9.167226068730081E-005 rPT2 = -4.712430880464659E-002 +/- 9.109527549731820E-005 E+PT2 = -295.551818584331 +/- 9.167226068730081E-005 E+rPT2 = -295.551520105315 +/- 9.109527549731820E-005 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.82907909874 Vee = 312.175375540585 Vecp = 0.000000000000000E+000 T = 295.291633378631 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0546 -295.57597119 -0.0633 -295.57367815 -0.0727 -295.57344055 -0.0831 -295.57291821 -0.0949 -295.57185909 -0.1076 -295.57123250 -0.1229 -295.57033924 =========== =================== * Number of unique alpha determinants 1009693 * Number of unique beta determinants 1009643 .. >>>>> [ RES MEM : 14.226849 GB ] [ VIRT MEM : 24.952503 GB ] <<<<< .. .. >>>>> [ WALL TIME: 175100.957420 s ] [ CPU TIME: 7258492.257835 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20971520 * Number of threads for diagonalization 128 * Memory(Gb) 34.67495550960302 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.5043957965 0.003477 0.145E-02 1 -295.5142550392 0.002969 0.130E-03 2 -295.5144706819 0.002977 0.106E-04 3 -295.5145024954 0.002997 0.209E-05 4 -295.5145114423 0.002996 0.664E-06 5 -295.5145144143 0.002991 0.190E-06 6 -295.5145152491 0.002990 0.494E-07 7 -295.5145154583 0.002990 0.125E-07 8 -295.5145155069 0.002989 0.307E-08 9 -295.5145155193 0.002988 0.729E-09 10 -295.5145155222 0.002987 0.181E-09 11 -295.5145155229 0.002987 0.487E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 36.611885 GB ] [ VIRT MEM : 50.065708 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178279.304928 s ] [ CPU TIME: 7274233.871030 s ] <<<<< .. .. >>>>> [ RES MEM : 13.643082 GB ] [ VIRT MEM : 24.281998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178281.642701 s ] [ CPU TIME: 7274236.182830 s ] <<<<< .. * Energy of state 1 -295.5145155229173 * S^2 of state 1 0.2987147136256788E-02 * Saved determinants 20971520 -------------------------------------------------------------------------------- .. >>>>> [ RES MEM : 13.634407 GB ] [ VIRT MEM : 24.281998 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178419.138080 s ] [ CPU TIME: 7275152.720662 s ] <<<<< .. * Number of generators 20971436 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 13.925861 GB ] [ VIRT MEM : 24.755981 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178431.201264 s ] [ CPU TIME: 7275407.308515 s ] <<<<< .. * Number of selectors 20971436 * pt2_n_tasks_max 870 * PT2 Energy denominator -295.5145155229173 .. >>>>> [ RES MEM : 16.780598 GB ] [ VIRT MEM : 27.593288 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178446.888976 s ] [ CPU TIME: 7276688.347091 s ] <<<<< .. * Number of generators 20971436 * Number of comb teeth 100 .. >>>>> [ RES MEM : 16.780598 GB ] [ VIRT MEM : 27.593288 GB ] <<<<< .. .. >>>>> [ WALL TIME: 178447.314254 s ] [ CPU TIME: 7276688.772159 s ] <<<<< .. * Number of selectors 20971436 * pt2_n_tasks_max 870 * Number of tasks 21537108 * Number of fragmented tasks 10471 * Number of threads for PT2 128 * Memory (Gb) 47.17723226442933 ========== ======================= ===================== ===================== =========== Samples Energy Variance Norm^2 Seconds ========== ======================= ===================== ===================== =========== 3 -295.559100 0.496E-02 0.372631 0.473E-01 0.005658 0.542E-03 1916.3338 4 -295.557613 0.370E-02 0.364418 0.330E-01 0.005423 0.446E-03 2305.7450 5 -295.556297 0.313E-02 0.350022 0.293E-01 0.005300 0.361E-03 2628.6112 6 -295.554749 0.300E-02 0.333810 0.291E-01 0.005146 0.333E-03 2980.7165 7 -295.554867 0.252E-02 0.332737 0.244E-01 0.005185 0.282E-03 3173.4798 8 -295.554732 0.217E-02 0.330137 0.212E-01 0.005186 0.243E-03 3471.1311 9 -295.554000 0.205E-02 0.322243 0.203E-01 0.005119 0.224E-03 3713.7276 10 -295.554662 0.195E-02 0.326703 0.186E-01 0.005214 0.224E-03 3757.9388 11 -295.554619 0.176E-02 0.325889 0.168E-01 0.005215 0.201E-03 3806.2172 12 -295.554689 0.160E-02 0.327496 0.154E-01 0.005209 0.184E-03 3895.4159 13 -295.555590 0.174E-02 0.335418 0.163E-01 0.005312 0.199E-03 3945.0504 14 -295.556125 0.170E-02 0.339013 0.155E-01 0.005390 0.201E-03 4127.6495 15 -295.556409 0.160E-02 0.341430 0.146E-01 0.005426 0.191E-03 4254.7573 16 -295.555534 0.174E-02 0.333793 0.157E-01 0.005321 0.207E-03 4280.5509 17 -295.555839 0.166E-02 0.336554 0.150E-01 0.005357 0.198E-03 4306.0292 18 -295.555422 0.162E-02 0.332493 0.147E-01 0.005313 0.191E-03 4358.4520 19 -295.555276 0.154E-02 0.331582 0.140E-01 0.005290 0.182E-03 4527.0403 20 -295.555316 0.146E-02 0.332505 0.133E-01 0.005286 0.173E-03 4681.6033 21 -295.555484 0.140E-02 0.333772 0.127E-01 0.005310 0.166E-03 4684.4554 22 -295.555506 0.133E-02 0.333852 0.121E-01 0.005313 0.158E-03 4754.1301 23 -295.555564 0.127E-02 0.334399 0.115E-01 0.005318 0.151E-03 4782.0117 24 -295.555576 0.122E-02 0.334859 0.110E-01 0.005315 0.145E-03 4856.5975 25 -295.555548 0.117E-02 0.334859 0.106E-01 0.005307 0.139E-03 4885.5234 26 -295.555474 0.113E-02 0.334170 0.102E-01 0.005298 0.134E-03 4923.8105 27 -295.555428 0.108E-02 0.333197 0.984E-02 0.005301 0.129E-03 5073.5127 28 -295.555504 0.105E-02 0.334635 0.959E-02 0.005300 0.124E-03 5175.3276 29 -295.555405 0.102E-02 0.333652 0.933E-02 0.005290 0.121E-03 5250.1109 30 -295.555205 0.100E-02 0.331652 0.923E-02 0.005269 0.119E-03 5362.5955 31 -295.555005 0.990E-03 0.329772 0.911E-02 0.005247 0.117E-03 5393.7564 32 -295.555097 0.963E-03 0.330582 0.886E-02 0.005256 0.113E-03 5452.6428 33 -295.554794 0.981E-03 0.327724 0.905E-02 0.005223 0.115E-03 5495.5115 34 -295.554667 0.960E-03 0.326822 0.883E-02 0.005206 0.113E-03 5565.7880 35 -295.554558 0.937E-03 0.325703 0.864E-02 0.005195 0.110E-03 5598.0508 36 -295.554430 0.920E-03 0.324373 0.850E-02 0.005183 0.107E-03 5643.1907 37 -295.554598 0.911E-03 0.326437 0.853E-02 0.005195 0.105E-03 5705.1694 38 -295.554789 0.907E-03 0.328154 0.848E-02 0.005217 0.104E-03 5717.8153 39 -295.554891 0.889E-03 0.329211 0.833E-02 0.005227 0.102E-03 5745.1462 40 -295.554952 0.869E-03 0.329588 0.813E-02 0.005236 0.100E-03 5754.4266 41 -295.554809 0.859E-03 0.328301 0.803E-02 0.005220 0.990E-04 5823.5428 42 -295.554591 0.867E-03 0.326278 0.810E-02 0.005195 0.997E-04 5847.5729 43 -295.554414 0.864E-03 0.324613 0.808E-02 0.005175 0.992E-04 5915.3350 44 -295.554433 0.844E-03 0.324750 0.790E-02 0.005178 0.970E-04 5924.0028 45 -295.554396 0.826E-03 0.324337 0.773E-02 0.005175 0.948E-04 5936.7348 46 -295.554341 0.810E-03 0.323810 0.758E-02 0.005169 0.930E-04 5976.8232 47 -295.554410 0.796E-03 0.324513 0.745E-02 0.005175 0.912E-04 6014.8627 48 -295.554349 0.780E-03 0.324038 0.728E-02 0.005167 0.897E-04 6019.4669 49 -295.554365 0.764E-03 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0.005224 0.153E-04 14202.4556 1193 -295.554770 0.128E-03 0.327169 0.117E-02 0.005223 0.152E-04 14218.5241 1195 -295.554765 0.128E-03 0.327135 0.117E-02 0.005223 0.152E-04 14223.0005 1196 -295.554766 0.128E-03 0.327147 0.117E-02 0.005223 0.152E-04 14224.8470 1200 -295.554764 0.128E-03 0.327142 0.116E-02 0.005222 0.152E-04 14231.4224 1207 -295.554760 0.127E-03 0.327115 0.116E-02 0.005222 0.151E-04 14256.6098 1215 -295.554753 0.127E-03 0.327058 0.116E-02 0.005221 0.151E-04 14269.3619 1216 -295.554756 0.127E-03 0.327095 0.115E-02 0.005221 0.150E-04 14272.7112 1217 -295.554747 0.127E-03 0.327020 0.116E-02 0.005220 0.151E-04 14275.9390 1218 -295.554743 0.127E-03 0.326985 0.116E-02 0.005220 0.151E-04 14277.0674 1225 -295.554747 0.126E-03 0.327063 0.115E-02 0.005220 0.150E-04 14289.3111 1231 -295.554742 0.126E-03 0.326996 0.115E-02 0.005219 0.150E-04 14313.6968 1238 -295.554746 0.126E-03 0.327032 0.114E-02 0.005220 0.149E-04 14317.4904 1246 -295.554716 0.124E-03 0.326807 0.113E-02 0.005216 0.147E-04 14345.3047 1252 -295.554722 0.124E-03 0.326839 0.113E-02 0.005217 0.147E-04 14357.7494 1254 -295.554713 0.124E-03 0.326751 0.113E-02 0.005216 0.147E-04 14370.8898 1261 -295.554719 0.123E-03 0.326811 0.113E-02 0.005216 0.146E-04 14376.6389 1270 -295.554737 0.123E-03 0.326974 0.112E-02 0.005218 0.146E-04 14398.0103 1271 -295.554738 0.123E-03 0.326986 0.112E-02 0.005218 0.146E-04 14415.8018 1283 -295.554749 0.123E-03 0.327065 0.112E-02 0.005220 0.145E-04 14433.0988 1288 -295.554744 0.122E-03 0.327052 0.111E-02 0.005219 0.145E-04 14448.3952 1292 -295.554734 0.122E-03 0.326961 0.111E-02 0.005218 0.145E-04 14455.1464 1295 -295.554733 0.122E-03 0.326954 0.111E-02 0.005218 0.145E-04 14459.7683 1297 -295.554739 0.122E-03 0.326999 0.111E-02 0.005218 0.144E-04 14475.2398 1307 -295.554746 0.121E-03 0.327075 0.111E-02 0.005219 0.144E-04 14485.8069 1310 -295.554742 0.121E-03 0.327032 0.110E-02 0.005219 0.144E-04 14489.1053 1312 -295.554745 0.121E-03 0.327075 0.110E-02 0.005219 0.144E-04 14494.4341 1316 -295.554751 0.121E-03 0.327129 0.110E-02 0.005220 0.143E-04 14507.5847 1324 -295.554738 0.120E-03 0.327044 0.110E-02 0.005218 0.143E-04 14521.6149 1330 -295.554738 0.120E-03 0.327036 0.109E-02 0.005218 0.142E-04 14534.8311 1331 -295.554737 0.120E-03 0.327032 0.109E-02 0.005218 0.142E-04 14538.1898 1335 -295.554733 0.120E-03 0.326999 0.109E-02 0.005217 0.142E-04 14551.4550 1344 -295.554734 0.119E-03 0.327001 0.109E-02 0.005217 0.142E-04 14562.9204 1347 -295.554731 0.119E-03 0.326966 0.109E-02 0.005217 0.141E-04 14574.7089 1349 -295.554726 0.119E-03 0.326935 0.109E-02 0.005216 0.141E-04 14577.6513 1351 -295.554728 0.119E-03 0.326947 0.108E-02 0.005217 0.141E-04 14601.3138 1365 -295.554755 0.118E-03 0.327152 0.108E-02 0.005220 0.140E-04 14610.5914 1370 -295.554754 0.118E-03 0.327150 0.108E-02 0.005220 0.140E-04 14622.5818 1371 -295.554755 0.118E-03 0.327157 0.108E-02 0.005220 0.140E-04 14625.9510 1375 -295.554763 0.118E-03 0.327223 0.108E-02 0.005221 0.140E-04 14638.6520 1376 -295.554760 0.118E-03 0.327196 0.108E-02 0.005221 0.140E-04 14645.6585 1381 -295.554762 0.118E-03 0.327237 0.107E-02 0.005221 0.139E-04 14658.1331 1386 -295.554770 0.118E-03 0.327313 0.107E-02 0.005222 0.139E-04 14660.0024 1387 -295.554770 0.117E-03 0.327315 0.107E-02 0.005222 0.139E-04 14663.9136 1388 -295.554770 0.117E-03 0.327321 0.107E-02 0.005222 0.139E-04 14666.9190 1400 -295.554761 0.117E-03 0.327216 0.106E-02 0.005221 0.138E-04 14691.1130 1405 -295.554771 0.116E-03 0.327307 0.106E-02 0.005222 0.138E-04 14697.2327 1411 -295.554767 0.116E-03 0.327289 0.106E-02 0.005221 0.137E-04 14710.9912 1412 -295.554764 0.116E-03 0.327263 0.106E-02 0.005221 0.137E-04 14715.1977 1419 -295.554762 0.116E-03 0.327244 0.106E-02 0.005221 0.137E-04 14726.4965 1422 -295.554762 0.115E-03 0.327255 0.105E-02 0.005221 0.137E-04 14732.5483 1428 -295.554762 0.115E-03 0.327212 0.105E-02 0.005221 0.136E-04 14751.4021 1431 -295.554760 0.115E-03 0.327201 0.105E-02 0.005221 0.136E-04 14752.9614 1432 -295.554765 0.115E-03 0.327238 0.105E-02 0.005222 0.137E-04 14755.3472 1442 -295.554756 0.115E-03 0.327170 0.105E-02 0.005221 0.136E-04 14775.7916 1444 -295.554761 0.115E-03 0.327216 0.105E-02 0.005221 0.136E-04 14779.4302 1446 -295.554763 0.115E-03 0.327237 0.105E-02 0.005221 0.136E-04 14789.8370 1454 -295.554774 0.114E-03 0.327340 0.104E-02 0.005223 0.135E-04 14800.0991 1456 -295.554776 0.114E-03 0.327366 0.104E-02 0.005223 0.135E-04 14806.5208 1462 -295.554764 0.114E-03 0.327256 0.104E-02 0.005221 0.135E-04 14816.4886 1465 -295.554776 0.114E-03 0.327358 0.104E-02 0.005223 0.135E-04 14822.2098 1472 -295.554771 0.114E-03 0.327287 0.104E-02 0.005222 0.135E-04 14847.1187 1487 -295.554761 0.113E-03 0.327202 0.103E-02 0.005221 0.134E-04 14862.4035 1490 -295.554754 0.113E-03 0.327144 0.103E-02 0.005220 0.134E-04 14868.0927 1495 -295.554754 0.113E-03 0.327176 0.103E-02 0.005220 0.134E-04 14877.1947 1499 -295.554761 0.113E-03 0.327248 0.103E-02 0.005221 0.133E-04 14887.8463 1503 -295.554768 0.112E-03 0.327316 0.103E-02 0.005221 0.133E-04 14894.8952 1508 -295.554768 0.112E-03 0.327320 0.102E-02 0.005222 0.133E-04 14905.5025 1511 -295.554775 0.112E-03 0.327382 0.103E-02 0.005222 0.133E-04 14910.7506 1523 -295.554785 0.111E-03 0.327477 0.101E-02 0.005223 0.131E-04 14931.7205 1525 -295.554789 0.111E-03 0.327523 0.101E-02 0.005224 0.131E-04 14941.2130 1533 -295.554791 0.110E-03 0.327534 0.101E-02 0.005224 0.130E-04 14950.0835 1536 -295.554799 0.110E-03 0.327607 0.101E-02 0.005225 0.131E-04 14957.4327 1542 -295.554795 0.110E-03 0.327591 0.101E-02 0.005224 0.130E-04 14964.7944 1547 -295.554809 0.110E-03 0.327732 0.101E-02 0.005226 0.130E-04 14975.4866 1552 -295.554809 0.110E-03 0.327705 0.101E-02 0.005226 0.130E-04 14992.9008 1557 -295.554815 0.110E-03 0.327784 0.100E-02 0.005226 0.130E-04 14999.7071 1573 -295.554832 0.109E-03 0.327916 0.998E-03 0.005229 0.129E-04 15018.5095 1575 -295.554837 0.109E-03 0.327969 0.998E-03 0.005229 0.129E-04 15024.4171 1577 -295.554840 0.109E-03 0.327993 0.997E-03 0.005229 0.129E-04 15032.7728 1579 -295.554835 0.109E-03 0.327950 0.996E-03 0.005229 0.129E-04 15037.3179 1589 -295.554838 0.108E-03 0.327943 0.992E-03 0.005230 0.128E-04 15046.1223 1594 -295.554834 0.108E-03 0.327895 0.991E-03 0.005229 0.128E-04 15053.2244 1600 -295.554838 0.108E-03 0.327945 0.991E-03 0.005230 0.128E-04 15070.2845 1611 -295.554824 0.108E-03 0.327805 0.987E-03 0.005228 0.127E-04 15081.4163 1614 -295.554825 0.108E-03 0.327801 0.985E-03 0.005229 0.127E-04 15087.8823 1624 -295.554816 0.107E-03 0.327707 0.983E-03 0.005228 0.127E-04 15105.1770 1627 -295.554818 0.107E-03 0.327711 0.982E-03 0.005228 0.127E-04 15112.6471 1632 -295.554811 0.107E-03 0.327678 0.980E-03 0.005227 0.127E-04 15123.3373 1634 -295.554823 0.107E-03 0.327790 0.983E-03 0.005228 0.127E-04 15130.3676 1640 -295.554819 0.107E-03 0.327759 0.979E-03 0.005228 0.127E-04 15135.9415 1644 -295.554813 0.107E-03 0.327699 0.978E-03 0.005227 0.126E-04 15142.4481 1654 -295.554804 0.106E-03 0.327644 0.974E-03 0.005226 0.126E-04 15159.3280 1661 -295.554807 0.106E-03 0.327655 0.973E-03 0.005226 0.126E-04 15168.9707 1665 -295.554808 0.106E-03 0.327661 0.971E-03 0.005226 0.126E-04 15175.2506 1675 -295.554802 0.106E-03 0.327613 0.972E-03 0.005226 0.126E-04 15194.2518 1680 -295.554802 0.106E-03 0.327613 0.970E-03 0.005226 0.125E-04 15201.3261 1686 -295.554800 0.106E-03 0.327592 0.968E-03 0.005225 0.125E-04 15212.0917 1690 -295.554800 0.106E-03 0.327597 0.966E-03 0.005225 0.125E-04 15215.8027 1693 -295.554797 0.105E-03 0.327569 0.965E-03 0.005225 0.125E-04 15221.8357 1697 -295.554794 0.105E-03 0.327547 0.963E-03 0.005225 0.124E-04 15230.9582 1707 -295.554787 0.105E-03 0.327480 0.961E-03 0.005224 0.124E-04 15244.8824 1720 -295.554788 0.105E-03 0.327490 0.959E-03 0.005224 0.123E-04 15250.6385 1729 -295.554789 0.104E-03 0.327503 0.955E-03 0.005224 0.123E-04 15259.7781 1757 -295.554785 0.103E-03 0.327505 0.948E-03 0.005223 0.122E-04 15279.8469 1767 -295.554779 0.103E-03 0.327441 0.945E-03 0.005222 0.122E-04 15294.3349 1780 -295.554766 0.103E-03 0.327312 0.942E-03 0.005221 0.121E-04 15325.9440 1841 -295.554781 0.101E-03 0.327474 0.923E-03 0.005223 0.119E-04 15335.1703 1850 -295.554781 0.100E-03 0.327469 0.919E-03 0.005223 0.118E-04 15341.2859 1853 -295.554778 0.100E-03 0.327444 0.918E-03 0.005222 0.118E-04 15343.8977 1881 -295.554767 0.992E-04 0.327355 0.909E-03 0.005221 0.117E-04 15366.4368 1901 -295.554764 0.986E-04 0.327341 0.903E-03 0.005221 0.116E-04 15380.6293 1911 -295.554763 0.983E-04 0.327317 0.901E-03 0.005221 0.116E-04 15388.6686 1918 -295.554774 0.981E-04 0.327411 0.899E-03 0.005222 0.116E-04 15389.7194 1928 -295.554754 0.969E-04 0.327249 0.891E-03 0.005219 0.114E-04 15397.3118 1951 -295.554770 0.962E-04 0.327401 0.884E-03 0.005221 0.113E-04 15415.9579 1953 -295.554769 0.961E-04 0.327390 0.884E-03 0.005221 0.113E-04 15420.2238 1965 -295.554767 0.958E-04 0.327363 0.881E-03 0.005221 0.113E-04 15421.4396 1974 -295.554776 0.956E-04 0.327427 0.878E-03 0.005222 0.113E-04 15431.2411 2014 -295.554757 0.944E-04 0.327288 0.868E-03 0.005219 0.111E-04 15454.3303 2031 -295.554746 0.938E-04 0.327219 0.862E-03 0.005218 0.110E-04 15463.1139 2036 -295.554751 0.937E-04 0.327256 0.861E-03 0.005218 0.110E-04 15465.1917 2049 -295.554756 0.933E-04 0.327295 0.858E-03 0.005219 0.110E-04 15483.1054 2060 -295.554757 0.931E-04 0.327308 0.856E-03 0.005219 0.110E-04 15485.3765 2089 -295.554752 0.923E-04 0.327258 0.849E-03 0.005219 0.109E-04 15517.5945 2110 -295.554755 0.919E-04 0.327291 0.844E-03 0.005219 0.108E-04 15519.9318 2112 -295.554752 0.918E-04 0.327259 0.844E-03 0.005219 0.108E-04 15525.3219 2146 -295.554755 0.908E-04 0.327283 0.835E-03 0.005219 0.107E-04 15538.3841 2159 -295.554751 0.904E-04 0.327247 0.832E-03 0.005219 0.106E-04 15548.4007 2162 -295.554748 0.904E-04 0.327210 0.831E-03 0.005219 0.106E-04 15558.6585 2176 -295.554756 0.902E-04 0.327300 0.830E-03 0.005219 0.106E-04 15571.4251 2225 -295.554764 0.878E-04 0.327389 0.809E-03 0.005220 0.103E-04 15599.8846 2243 -295.554772 0.873E-04 0.327458 0.804E-03 0.005221 0.103E-04 15605.1615 2247 -295.554774 0.872E-04 0.327483 0.803E-03 0.005221 0.103E-04 15608.0623 2255 -295.554778 0.871E-04 0.327510 0.802E-03 0.005222 0.102E-04 15609.3940 2274 -295.554774 0.868E-04 0.327464 0.799E-03 0.005221 0.102E-04 15627.1452 2289 -295.554767 0.865E-04 0.327402 0.796E-03 0.005220 0.102E-04 15634.5161 2305 -295.554761 0.860E-04 0.327360 0.793E-03 0.005220 0.101E-04 15655.3630 2324 -295.554758 0.856E-04 0.327326 0.789E-03 0.005219 0.101E-04 15661.4108 2325 -295.554755 0.857E-04 0.327293 0.789E-03 0.005219 0.101E-04 15675.1590 2368 -295.554744 0.848E-04 0.327176 0.781E-03 0.005218 0.996E-05 15685.8045 2371 -295.554739 0.848E-04 0.327132 0.781E-03 0.005217 0.996E-05 15691.1112 2379 -295.554736 0.846E-04 0.327103 0.780E-03 0.005217 0.995E-05 15708.0813 2412 -295.554739 0.842E-04 0.327102 0.775E-03 0.005218 0.990E-05 15712.8072 2423 -295.554737 0.839E-04 0.327098 0.773E-03 0.005217 0.987E-05 15720.9000 2449 -295.554737 0.834E-04 0.327076 0.768E-03 0.005218 0.980E-05 15737.2851 2456 -295.554737 0.832E-04 0.327070 0.766E-03 0.005218 0.979E-05 15751.4146 2488 -295.554738 0.827E-04 0.327083 0.762E-03 0.005218 0.972E-05 15764.1511 2504 -295.554739 0.824E-04 0.327102 0.760E-03 0.005218 0.969E-05 15775.7263 2513 -295.554742 0.823E-04 0.327137 0.758E-03 0.005218 0.968E-05 15793.9076 2533 -295.554713 0.805E-04 0.326916 0.742E-03 0.005214 0.944E-05 15798.4928 2547 -295.554713 0.802E-04 0.326907 0.740E-03 0.005214 0.942E-05 15799.5088 2548 -295.554713 0.802E-04 0.326902 0.740E-03 0.005214 0.941E-05 15840.8603 2659 -295.554711 0.783E-04 0.326881 0.723E-03 0.005214 0.920E-05 15846.1405 2670 -295.554714 0.781E-04 0.326903 0.720E-03 0.005215 0.918E-05 15848.1770 2677 -295.554712 0.780E-04 0.326885 0.720E-03 0.005214 0.917E-05 15849.2233 ========== ======================= ===================== ===================== =========== Overlap of perturbed states: 5.213924866750805E-003 ------- .. >>>>> [ RES MEM : 15.636990 GB ] [ VIRT MEM : 27.514416 GB ] <<<<< .. .. >>>>> [ WALL TIME: 194381.208894 s ] [ CPU TIME: 9294483.365565 s ] <<<<< .. * Number of generators 20971436 * Number of comb teeth 100 Using 1/c_max^2 weight in selection # Total weight 1.000000 .. >>>>> [ RES MEM : 15.637001 GB ] [ VIRT MEM : 27.514416 GB ] <<<<< .. .. >>>>> [ WALL TIME: 194381.712261 s ] [ CPU TIME: 9294483.867742 s ] <<<<< .. * Number of selectors 20971436 * pt2_n_tasks_max 870 Using 1/c_max^2 weight in selection # Total weight 1.000000 * Correlation ratio 0.9673716666788487 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -295.51451552 # PT2 -0.04019497 0.00007785 # rPT2 -0.03998649 0.00007745 # # E+PT2 -295.55471050 0.00007785 # E+rPT2 -295.55450201 0.00007745 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 2.987147136256788E-003 E = -295.514515522917 Variance = 0.326892859257615 +/- 7.186820484431176E-004 PT norm = 7.220751253679084E-002 +/- 6.332181752573257E-005 PT2 = -4.019497483087836E-002 +/- 7.784908567884837E-005 rPT2 = -3.998648828527373E-002 +/- 7.744529174639904E-005 E+PT2 = -295.554710497748 +/- 7.784908567884837E-005 E+rPT2 = -295.554502011203 +/- 7.744529174639904E-005 ----- Energy components ================= State 1 --------- Vnn = 212.857674383018 Ven = -1115.83975081419 Vee = 312.154796700725 Vecp = 0.000000000000000E+000 T = 295.312764207528 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.0471 -295.57120682 -0.0546 -295.57341374 -0.0633 -295.57308775 -0.0727 -295.57311880 -0.0831 -295.57284251 -0.0949 -295.57208736 -0.1076 -295.57156530 =========== =================== * Number of unique alpha determinants 1744510 * Number of unique beta determinants 1745848 .. >>>>> [ RES MEM : 22.181492 GB ] [ VIRT MEM : 33.301044 GB ] <<<<< .. .. >>>>> [ WALL TIME: 195634.949162 s ] [ CPU TIME: 9302422.424397 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 128 * Memory(Gb) 67.91398454084992 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 0 -295.5145155229 0.002987 0.124E-02 1 -295.5231610564 0.002501 0.102E-03 2 -295.5233535820 0.002514 0.911E-05 3 -295.5233823284 0.002535 0.181E-05 4 -295.5233907837 0.002535 0.626E-06 5 -295.5233936534 0.002531 0.192E-06 6 -295.5233944947 0.002531 0.618E-07 Program exited with code 255. Wall time: 56:18:05