Date: 27/10/2020 16:34:29 =============== Quantum Package =============== Git Commit: Fixed NaN bug in DIIS Git Date : Wed Sep 2 18:48:45 2020 +0200 Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24 EZFIO Dir : furan Task server running : tcp://172.28.1.65:41279 * mo_num 206 .. >>>>> [ IO READ: mo_class ] <<<<< .. .. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.000990 s ] [ CPU TIME: 0.147188 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.003004 s ] [ CPU TIME: 0.266390 s ] <<<<< .. * N_int 4 MO map initialized: 227303181 .. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 0.020992 GB ] [ VIRT MEM : 4.927048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.025873 s ] [ CPU TIME: 1.615725 s ] <<<<< .. .. >>>>> [ IO READ: ao_num ] <<<<< .. .. >>>>> [ RES MEM : 0.020992 GB ] [ VIRT MEM : 4.927048 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.050580 s ] [ CPU TIME: 3.070842 s ] <<<<< .. AO map initialized : 384490315 .. >>>>> [ IO READ: ao_power ] <<<<< .. .. >>>>> [ RES MEM : 0.024220 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.067173 s ] [ CPU TIME: 4.038930 s ] <<<<< .. .. >>>>> [ IO READ: ao_prim_num ] <<<<< .. .. >>>>> [ RES MEM : 0.024269 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.070877 s ] [ CPU TIME: 4.263010 s ] <<<<< .. .. >>>>> [ IO READ: ao_expo ] <<<<< .. .. >>>>> [ RES MEM : 0.024315 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.077272 s ] [ CPU TIME: 4.586903 s ] <<<<< .. .. >>>>> [ IO READ: ao_coef ] <<<<< .. .. >>>>> [ RES MEM : 0.024403 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.082930 s ] [ CPU TIME: 4.878062 s ] <<<<< .. .. >>>>> [ IO READ: ao_nucl ] <<<<< .. .. >>>>> [ RES MEM : 0.024635 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.087280 s ] [ CPU TIME: 5.147585 s ] <<<<< .. .. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 0.024635 GB ] [ VIRT MEM : 4.928890 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.088613 s ] [ CPU TIME: 5.233334 s ] <<<<< .. Providing the AO integrals .. >>>>> [ IO READ: nucl_num ] <<<<< .. .. >>>>> [ RES MEM : 0.026108 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.215183 s ] [ CPU TIME: 12.785062 s ] <<<<< .. .. >>>>> [ IO READ: nucl_label ] <<<<< .. .. >>>>> [ RES MEM : 0.026260 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.218910 s ] [ CPU TIME: 13.024423 s ] <<<<< .. .. >>>>> [ IO READ: nucl_charge ] <<<<< .. .. >>>>> [ RES MEM : 0.026291 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.236160 s ] [ CPU TIME: 14.126668 s ] <<<<< .. .. >>>>> [ RES MEM : 0.026302 GB ] [ VIRT MEM : 5.134129 GB ] <<<<< .. .. >>>>> [ WALL TIME: 0.239227 s ] [ CPU TIME: 14.323670 s ] <<<<< .. Nuclear Coordinates (Angstroms) =============================== ================ ============ ============ ============ ============ Atom Charge X Y Z ================ ============ ============ ============ ============ C 6.000000 0.000000 1.092041 -0.317778 C 6.000000 0.000000 -1.092041 -0.317778 C 6.000000 0.000000 0.716234 0.986050 C 6.000000 0.000000 -0.716234 0.986050 O 8.000000 0.000000 0.000000 -1.132150 H 1.000000 0.000000 2.044409 -0.813693 H 1.000000 0.000000 -2.044409 -0.813693 H 1.000000 0.000000 1.371462 1.837134 H 1.000000 0.000000 -1.371462 1.837134 ================ ============ ============ ============ ============ Sorting the map AO integrals provided: Size of AO map : 2246.25938415527 MB Number of AO integrals : 188930778 cpu time : 2327.00046000000 s wall time : 38.3217859268188 s ( x 60.7226517168003 ) AO -> MO integrals transformation --------------------------------- Read mo_coef .. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< .. .. >>>>> [ RES MEM : 1.974586 GB ] [ VIRT MEM : 7.502449 GB ] <<<<< .. .. >>>>> [ WALL TIME: 38.508648 s ] [ CPU TIME: 2333.664590 s ] <<<<< .. Buffers : 364.4832 MB / core 29.36170 % in 29.7232389450073 s 3048.31726837158 MB 42.97872 % in 41.6294198036194 s 3179.16926193237 MB 67.65958 % in 55.9997758865356 s 3135.88913726807 MB 88.93617 % in 68.6770470142365 s 3158.65235137939 MB Molecular integrals provided: Size of MO map 3166.79978179932 MB Number of MO integrals: 162965666 cpu time : 5289.13246300000 s wall time : 85.0493991374969 s ( x 62.1889456790778 ) .. >>>>> [ IO READ: n_states ] <<<<< .. .. >>>>> [ RES MEM : 6.649330 GB ] [ VIRT MEM : 12.218460 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.500003 s ] [ CPU TIME: 7624.181316 s ] <<<<< .. * mo_label Natural .. >>>>> [ IO READ: read_wf ] <<<<< .. .. >>>>> [ RES MEM : 6.649330 GB ] [ VIRT MEM : 12.218460 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.501934 s ] [ CPU TIME: 7624.317861 s ] <<<<< .. * Number of determinants 1 * Dimension of the psi arrays 100000 Read psi_coef 1 1 .. >>>>> [ IO READ: elec_beta_num ] <<<<< .. .. >>>>> [ RES MEM : 6.649517 GB ] [ VIRT MEM : 12.218460 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.520616 s ] [ CPU TIME: 7625.639404 s ] <<<<< .. .. >>>>> [ IO READ: elec_alpha_num ] <<<<< .. .. >>>>> [ RES MEM : 6.649517 GB ] [ VIRT MEM : 12.218460 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.521457 s ] [ CPU TIME: 7625.698989 s ] <<<<< .. Read psi_det .. >>>>> [ IO READ: do_pt2 ] <<<<< .. .. >>>>> [ RES MEM : 6.655521 GB ] [ VIRT MEM : 12.224430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.560949 s ] [ CPU TIME: 7628.494297 s ] <<<<< .. .. >>>>> [ RES MEM : 6.655594 GB ] [ VIRT MEM : 12.224430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.595045 s ] [ CPU TIME: 7630.880158 s ] <<<<< .. .. >>>>> [ IO READ: selection_factor ] <<<<< .. .. >>>>> [ RES MEM : 6.655594 GB ] [ VIRT MEM : 12.224430 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.595892 s ] [ CPU TIME: 7630.940041 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max ] <<<<< .. .. >>>>> [ RES MEM : 6.655594 GB ] [ VIRT MEM : 12.230400 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.596994 s ] [ CPU TIME: 7631.017754 s ] <<<<< .. .. >>>>> [ IO READ: s2_eig ] <<<<< .. .. >>>>> [ RES MEM : 6.671875 GB ] [ VIRT MEM : 12.253860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.600301 s ] [ CPU TIME: 7631.242825 s ] <<<<< .. .. >>>>> [ IO READ: variance_max ] <<<<< .. .. >>>>> [ RES MEM : 6.671875 GB ] [ VIRT MEM : 12.253860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.601093 s ] [ CPU TIME: 7631.298683 s ] <<<<< .. .. >>>>> [ IO READ: distributed_davidson ] <<<<< .. .. >>>>> [ RES MEM : 6.671875 GB ] [ VIRT MEM : 12.253860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.616163 s ] [ CPU TIME: 7632.351556 s ] <<<<< .. .. >>>>> [ IO READ: n_det_max_full ] <<<<< .. .. >>>>> [ RES MEM : 6.671875 GB ] [ VIRT MEM : 12.253860 GB ] <<<<< .. .. >>>>> [ WALL TIME: 123.616965 s ] [ CPU TIME: 7632.408033 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 8.674786 GB ] [ VIRT MEM : 14.259727 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.840304 s ] [ CPU TIME: 7705.129443 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< .. .. >>>>> [ RES MEM : 8.674786 GB ] [ VIRT MEM : 14.259727 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.849535 s ] [ CPU TIME: 7705.130438 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 8.676453 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.885519 s ] [ CPU TIME: 7706.819276 s ] <<<<< .. .. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< .. .. >>>>> [ RES MEM : 8.676453 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.886416 s ] [ CPU TIME: 7706.881848 s ] <<<<< .. .. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< .. .. >>>>> [ RES MEM : 8.676453 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.899636 s ] [ CPU TIME: 7707.804852 s ] <<<<< .. Providing the one-electron integrals .. >>>>> [ IO READ: do_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.914394 s ] [ CPU TIME: 7708.834606 s ] <<<<< .. .. >>>>> [ IO READ: pt2_relative_error ] <<<<< .. .. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.977457 s ] [ CPU TIME: 7713.264356 s ] <<<<< .. .. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< .. .. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.978571 s ] [ CPU TIME: 7713.343080 s ] <<<<< .. .. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.979392 s ] [ CPU TIME: 7713.400597 s ] <<<<< .. Read n_states_diag .. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< .. .. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.980680 s ] [ CPU TIME: 7713.491308 s ] <<<<< .. .. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.981039 s ] [ CPU TIME: 7713.516963 s ] <<<<< .. * Nuclear repulsion energy 161.1082297787890 .. >>>>> [ IO READ: weight_one_e_dm ] <<<<< .. .. >>>>> [ RES MEM : 8.676628 GB ] [ VIRT MEM : 14.325947 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.981929 s ] [ CPU TIME: 7713.579412 s ] <<<<< .. .. >>>>> [ IO READ: pt2_max ] <<<<< .. .. >>>>> [ RES MEM : 8.684780 GB ] [ VIRT MEM : 14.331917 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.992241 s ] [ CPU TIME: 7714.307147 s ] <<<<< .. .. >>>>> [ IO READ: threshold_generators ] <<<<< .. .. >>>>> [ RES MEM : 8.684780 GB ] [ VIRT MEM : 14.331917 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.993024 s ] [ CPU TIME: 7714.362393 s ] <<<<< .. * Target maximum memory (GB) 170 .. >>>>> [ IO READ: threshold_davidson ] <<<<< .. .. >>>>> [ RES MEM : 8.684780 GB ] [ VIRT MEM : 14.331917 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.994531 s ] [ CPU TIME: 7714.468204 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.685020 GB ] [ VIRT MEM : 14.331917 GB ] <<<<< .. .. >>>>> [ WALL TIME: 128.996702 s ] [ CPU TIME: 7714.613266 s ] <<<<< .. * Energy of state 1 -228.7049349645350 * S^2 of state 1 0.000000000000000 * Saved determinants 1 -------------------------------------------------------------------------------- * Number of unique beta determinants 1 * Number of unique alpha determinants 1 .. >>>>> [ IO READ: weight_selection ] <<<<< .. .. >>>>> [ RES MEM : 8.685093 GB ] [ VIRT MEM : 14.344120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.091014 s ] [ CPU TIME: 7721.258095 s ] <<<<< .. Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ IO READ: pseudo_sym ] <<<<< .. .. >>>>> [ RES MEM : 8.685093 GB ] [ VIRT MEM : 14.344120 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.091946 s ] [ CPU TIME: 7721.324092 s ] <<<<< .. .. >>>>> [ IO READ: h0_type ] <<<<< .. .. >>>>> [ RES MEM : 8.685093 GB ] [ VIRT MEM : 14.350090 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.094159 s ] [ CPU TIME: 7721.480881 s ] <<<<< .. .. >>>>> [ RES MEM : 8.685093 GB ] [ VIRT MEM : 14.350090 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.094628 s ] [ CPU TIME: 7721.514054 s ] <<<<< .. * Number of generators 1 .. >>>>> [ RES MEM : 8.685093 GB ] [ VIRT MEM : 14.350090 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.095017 s ] [ CPU TIME: 7721.542034 s ] <<<<< .. * Number of selectors 1 * Number of comb teeth 1 * Number of core MOs 5 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7049349645350 * Estimated memory/thread (Gb) 0.2384185791015625E-06 * Number of virtual MOs 0 * Number of active MOs 201 Active MOs: 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 * Number of inactive MOs 0 .. >>>>> [ IO READ: pert_2rdm ] <<<<< .. .. >>>>> [ RES MEM : 8.686672 GB ] [ VIRT MEM : 14.366783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 129.140552 s ] [ CPU TIME: 7724.064437 s ] <<<<< .. .. >>>>> [ IO READ: pruning ] <<<<< .. .. >>>>> [ RES MEM : 8.686913 GB ] [ VIRT MEM : 14.366783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 136.949785 s ] [ CPU TIME: 7744.234028 s ] <<<<< .. .. >>>>> [ RES MEM : 8.687389 GB ] [ VIRT MEM : 14.366783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 136.955979 s ] [ CPU TIME: 7744.653888 s ] <<<<< .. * Number of generators 1 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Saved determinants 5 * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.687397 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 136.999704 s ] [ CPU TIME: 7747.704436 s ] <<<<< .. * Number of selectors 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio -0.2642772445189763E-02 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.70493496 # PT2 -1.18969291 0.00000000 # rPT2 -0.79729600 0.00000000 # # E+PT2 -229.89462787 0.00000000 # E+rPT2 -229.50223096 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -228.704934964535 Variance = 3.94097846340409 PT norm = 0.701540906201389 PT2 = -1.18969290887493 rPT2 = -0.797295996039776 E+PT2 = -229.894627873410 +/- 0.000000000000000E+000 E+rPT2 = -229.502230960575 +/- 0.000000000000000E+000 ----- .. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< .. .. >>>>> [ RES MEM : 8.687397 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.001901 s ] [ CPU TIME: 7747.859772 s ] <<<<< .. Energy components ================= Vnn : Nucleus-Nucleus potential energy Ven : Electron-Nucleus potential energy Vee : Electron-Electron potential energy Vecp : Potential energy of the pseudo-potentials T : Electronic kinetic energy State 1 --------- Vnn = 161.108229778789 Ven = -858.266764137126 Vee = 239.783845933426 Vecp = 0.000000000000000E+000 T = 228.669753460375 .. >>>>> [ IO READ: energy_iterations ] <<<<< .. .. >>>>> [ RES MEM : 8.687626 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.044655 s ] [ CPU TIME: 7750.856642 s ] <<<<< .. .. >>>>> [ IO READ: pt2_iterations ] <<<<< .. .. >>>>> [ RES MEM : 8.687626 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.048461 s ] [ CPU TIME: 7751.115046 s ] <<<<< .. .. >>>>> [ IO READ: n_det_iterations ] <<<<< .. .. >>>>> [ RES MEM : 8.687626 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.052075 s ] [ CPU TIME: 7751.360495 s ] <<<<< .. Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.687862 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.077452 s ] [ CPU TIME: 7753.119452 s ] <<<<< .. * Energy of state 1 -228.7334168477461 * S^2 of state 1 0.000000000000000 * Saved determinants 5 -------------------------------------------------------------------------------- * Number of unique beta determinants 5 * Number of unique alpha determinants 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.688026 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.128542 s ] [ CPU TIME: 7756.697230 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 8.688026 GB ] [ VIRT MEM : 14.366791 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.128933 s ] [ CPU TIME: 7756.725497 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7334168477461 .. >>>>> [ RES MEM : 8.694569 GB ] [ VIRT MEM : 14.372761 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.137135 s ] [ CPU TIME: 7757.305915 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 8.694569 GB ] [ VIRT MEM : 14.372761 GB ] <<<<< .. .. >>>>> [ WALL TIME: 137.137542 s ] [ CPU TIME: 7757.334763 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 5 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2289864551275968E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.7389426786 0.137 3.9185897182 0.3428888926 3.6880 4 -229.8531848587 0.00 3.8677674678 0.4266462800 3.6882 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.700115 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.854202 s ] [ CPU TIME: 7789.993807 s ] <<<<< .. * Number of generators 5 .. >>>>> [ RES MEM : 8.700115 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.854610 s ] [ CPU TIME: 7790.022761 s ] <<<<< .. * Number of selectors 5 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3251713951989021E-01 Summary at N_det = 5 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.73341685 # PT2 -1.11976801 0.00000000 # rPT2 -0.78489534 0.00000000 # # E+PT2 -229.85318486 0.00000000 # E+rPT2 -229.51831218 0.00000000 # ============ ============================= N_det = 5 N_states = 1 * State 1 < S^2 > = 0.000000000000000E+000 E = -228.733416847746 Variance = 3.86776746783035 PT norm = 0.653181659227952 PT2 = -1.11976801092552 rPT2 = -0.784895335768418 E+PT2 = -229.853184858672 +/- 0.000000000000000E+000 E+rPT2 = -229.518312183514 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.355547232896 Vee = 239.780961698066 Vecp = 0.000000000000000E+000 T = 228.732938908296 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7973 -230.53616741 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.700314 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.910040 s ] [ CPU TIME: 7793.792304 s ] <<<<< .. * Energy of state 1 -228.7551465252178 * S^2 of state 1 0.3654049137933620E-01 * Saved determinants 10 -------------------------------------------------------------------------------- * Number of unique beta determinants 7 * Number of unique alpha determinants 7 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.700489 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.961003 s ] [ CPU TIME: 7797.251202 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 8.700489 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.961404 s ] [ CPU TIME: 7797.279130 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7551465252178 .. >>>>> [ RES MEM : 8.700489 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.965231 s ] [ CPU TIME: 7797.546515 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 8.700489 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 140.965614 s ] [ CPU TIME: 7797.573206 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 10 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2299601100385189E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.7081478119 0.139 3.7988965697 0.3078027421 3.8759 9 -229.8212555312 0.00 3.8106125223 0.3789987718 3.8761 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.701031 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.858387 s ] [ CPU TIME: 7849.260798 s ] <<<<< .. * Number of generators 10 .. >>>>> [ RES MEM : 8.701031 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.858780 s ] [ CPU TIME: 7849.288353 s ] <<<<< .. * Number of selectors 10 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5858407150153518E-01 Summary at N_det = 10 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.75514653 # PT2 -1.06610901 0.00000000 # rPT2 -0.77310367 0.00000000 # # E+PT2 -229.82125553 0.00000000 # E+rPT2 -229.52825019 0.00000000 # ============ ============================= N_det = 10 N_states = 1 * State 1 < S^2 > = 3.654049137933620E-002 E = -228.755146525218 Variance = 3.81061252232975 PT norm = 0.615628761319305 PT2 = -1.06610900594115 rPT2 = -0.773103666058929 E+PT2 = -229.821255531159 +/- 0.000000000000000E+000 E+rPT2 = -229.528250191277 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.420597310419 Vee = 239.774235426831 Vecp = 0.000000000000000E+000 T = 228.782985579581 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7849 -230.17982121 -0.7973 -230.36214419 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.701069 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.908654 s ] [ CPU TIME: 7852.650318 s ] <<<<< .. * Energy of state 1 -228.7736826900622 * S^2 of state 1 0.4205370227240829E-01 * Saved determinants 20 -------------------------------------------------------------------------------- * Number of unique beta determinants 12 * Number of unique alpha determinants 12 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.963436 s ] [ CPU TIME: 7856.437046 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.963829 s ] [ CPU TIME: 7856.465512 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7736826900622 .. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.967625 s ] [ CPU TIME: 7856.733690 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 144.968006 s ] [ CPU TIME: 7856.761118 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 20 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2319074198603630E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6525722592 0.172 3.7529883329 0.2695714590 4.0944 19 -229.7965632430 0.00 3.7456665981 0.3506854415 4.0947 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.084246 s ] [ CPU TIME: 7947.277738 s ] <<<<< .. * Number of generators 20 .. >>>>> [ RES MEM : 8.701164 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.084601 s ] [ CPU TIME: 7947.302017 s ] <<<<< .. * Number of selectors 20 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8088613009620557E-01 Summary at N_det = 20 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.77368269 # PT2 -1.02288055 0.00000000 # rPT2 -0.75730479 0.00000000 # # E+PT2 -229.79656324 0.00000000 # E+rPT2 -229.53098748 0.00000000 # ============ ============================= N_det = 20 N_states = 1 * State 1 < S^2 > = 4.205370227240829E-002 E = -228.773682690062 Variance = 3.74566659814474 PT norm = 0.592186998762511 PT2 = -1.02288055292685 rPT2 = -0.757304788736266 E+PT2 = -229.796563242989 +/- 0.000000000000000E+000 E+rPT2 = -229.530987478798 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.421127489723 Vee = 239.740306346793 Vecp = 0.000000000000000E+000 T = 228.798908674079 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7731 -229.66219686 -0.7849 -229.86824684 -0.7973 -230.07519775 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.701817 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.134738 s ] [ CPU TIME: 7950.626254 s ] <<<<< .. * Energy of state 1 -228.7927824063258 * S^2 of state 1 0.5913828857592524E-01 * Saved determinants 40 -------------------------------------------------------------------------------- * Number of unique beta determinants 18 * Number of unique alpha determinants 17 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.701866 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.185734 s ] [ CPU TIME: 7954.061950 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 8.701866 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.186121 s ] [ CPU TIME: 7954.089039 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.7927824063258 .. >>>>> [ RES MEM : 8.701866 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.189998 s ] [ CPU TIME: 7954.355122 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 8.701866 GB ] [ VIRT MEM : 14.378010 GB ] <<<<< .. .. >>>>> [ WALL TIME: 149.190387 s ] [ CPU TIME: 7954.381864 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 40 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2358020395040512E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6077982944 0.195 3.6544755139 0.2418223596 5.0587 38 -229.7742753722 0.00 3.6819034980 0.3248351004 5.0592 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.702389 GB ] [ VIRT MEM : 14.378151 GB ] <<<<< .. .. >>>>> [ WALL TIME: 154.271251 s ] [ CPU TIME: 8144.748258 s ] <<<<< .. * Number of generators 40 .. >>>>> [ RES MEM : 8.702389 GB ] [ VIRT MEM : 14.378151 GB ] <<<<< .. .. >>>>> [ WALL TIME: 154.271577 s ] [ CPU TIME: 8144.768515 s ] <<<<< .. * Number of selectors 40 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1037348380696177 Summary at N_det = 40 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.79278241 # PT2 -0.98149297 0.00000000 # rPT2 -0.74084161 0.00000000 # # E+PT2 -229.77427537 0.00000000 # E+rPT2 -229.53362401 0.00000000 # ============ ============================= N_det = 40 N_states = 1 * State 1 < S^2 > = 5.913828857592524E-002 E = -228.792782406326 Variance = 3.68190349799974 PT norm = 0.569943067678712 PT2 = -0.981492965866232 rPT2 = -0.740841607814877 E+PT2 = -229.774275372192 +/- 0.000000000000000E+000 E+rPT2 = -229.533624014141 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.428361346522 Vee = 239.710738572231 Vecp = 0.000000000000000E+000 T = 228.816610589176 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7573 -229.65226786 -0.7731 -229.65702562 -0.7849 -229.77101328 -0.7973 -229.92267122 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.703808 GB ] [ VIRT MEM : 14.380062 GB ] <<<<< .. .. >>>>> [ WALL TIME: 154.332868 s ] [ CPU TIME: 8148.520835 s ] <<<<< .. * Energy of state 1 -228.8198994088955 * S^2 of state 1 0.3711488752774673E-01 * Saved determinants 80 -------------------------------------------------------------------------------- * Number of unique beta determinants 30 * Number of unique alpha determinants 31 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.704056 GB ] [ VIRT MEM : 14.380230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 154.388492 s ] [ CPU TIME: 8152.036237 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 8.704056 GB ] [ VIRT MEM : 14.380230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 154.388897 s ] [ CPU TIME: 8152.062903 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.8198994088955 .. >>>>> [ RES MEM : 8.704056 GB ] [ VIRT MEM : 14.380230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 154.393065 s ] [ CPU TIME: 8152.332489 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 8.704056 GB ] [ VIRT MEM : 14.380230 GB ] <<<<< .. .. >>>>> [ WALL TIME: 154.393480 s ] [ CPU TIME: 8152.359478 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 80 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2435912787914276E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5983808388 0.174 3.5267046553 0.2225645364 7.2476 70 -229.7321291818 0.998E-02 3.5834457820 0.2862226551 8.7435 76 -229.7506493354 0.00 3.5963323488 0.2954526872 9.5784 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.711388 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 163.997939 s ] [ CPU TIME: 8634.465060 s ] <<<<< .. * Number of generators 80 .. >>>>> [ RES MEM : 8.711388 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 163.998322 s ] [ CPU TIME: 8634.489573 s ] <<<<< .. * Number of selectors 80 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1357606445556215 Summary at N_det = 80 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.81989941 # PT2 -0.93074993 0.00000000 # rPT2 -0.71847466 0.00000000 # # E+PT2 -229.75064934 0.00000000 # E+rPT2 -229.53837407 0.00000000 # ============ ============================= N_det = 80 N_states = 1 * State 1 < S^2 > = 3.711488752774673E-002 E = -228.819899408895 Variance = 3.59633234876446 PT norm = 0.543555597158984 PT2 = -0.930749926553985 rPT2 = -0.718474658124072 E+PT2 = -229.750649335449 +/- 0.000000000000000E+000 E+rPT2 = -229.538374067020 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.442892146420 Vee = 239.670732844008 Vecp = 0.000000000000000E+000 T = 228.844030114728 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7408 -229.69095601 -0.7573 -229.67583103 -0.7731 -229.67036298 -0.7849 -229.73113300 -0.7973 -229.83194627 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.711582 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.060992 s ] [ CPU TIME: 8638.560178 s ] <<<<< .. * Energy of state 1 -228.8544512377611 * S^2 of state 1 0.1378582764711756E-01 * Saved determinants 160 -------------------------------------------------------------------------------- * Number of unique beta determinants 58 * Number of unique alpha determinants 59 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.711880 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.118059 s ] [ CPU TIME: 8642.426540 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 8.711880 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.118466 s ] [ CPU TIME: 8642.455545 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.8544512377611 .. >>>>> [ RES MEM : 8.711880 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.122481 s ] [ CPU TIME: 8642.739362 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 8.711880 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 164.122867 s ] [ CPU TIME: 8642.767171 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 160 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2591697573661804E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5704696984 0.171 3.3482625731 0.1960795147 9.2269 68 -229.7014795843 0.147E-01 3.4546067237 0.2523826110 11.3750 86 -229.7087804774 0.122E-01 3.4592812923 0.2560375293 12.4524 135 -229.7139998493 0.795E-02 3.4464978084 0.2596789241 13.6625 140 -229.7141646952 0.767E-02 3.4448977426 0.2598776185 15.1347 154 -229.7246415824 0.00 3.4848692229 0.2626194565 15.5890 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.712040 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179.737808 s ] [ CPU TIME: 9587.041928 s ] <<<<< .. * Number of generators 160 .. >>>>> [ RES MEM : 8.712040 GB ] [ VIRT MEM : 14.386070 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179.738194 s ] [ CPU TIME: 9587.067300 s ] <<<<< .. * Number of selectors 160 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.1762050322733896 Summary at N_det = 160 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.85445124 # PT2 -0.87019034 0.00000000 # rPT2 -0.68919447 0.00000000 # # E+PT2 -229.72464158 0.00000000 # E+rPT2 -229.54364571 0.00000000 # ============ ============================= N_det = 160 N_states = 1 * State 1 < S^2 > = 1.378582764711756E-002 E = -228.854451237761 Variance = 3.48486922290769 PT norm = 0.512464102690972 PT2 = -0.870190344655737 rPT2 = -0.689194468011462 E+PT2 = -229.724641582417 +/- 0.000000000000000E+000 E+rPT2 = -229.543645705773 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.460271693621 Vee = 239.622985428415 Vecp = 0.000000000000000E+000 T = 228.874605248656 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.7185 -229.66772906 -0.7408 -229.67701047 -0.7573 -229.67374002 -0.7731 -229.67132525 -0.7849 -229.70626351 -0.7973 -229.77205506 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.721512 GB ] [ VIRT MEM : 14.389980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179.854960 s ] [ CPU TIME: 9594.957566 s ] <<<<< .. * Energy of state 1 -228.8917428312415 * S^2 of state 1 0.2187330368180108E-01 * Saved determinants 320 -------------------------------------------------------------------------------- * Number of unique beta determinants 118 * Number of unique alpha determinants 118 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.721546 GB ] [ VIRT MEM : 14.389980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179.919084 s ] [ CPU TIME: 9599.126817 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 8.721546 GB ] [ VIRT MEM : 14.389980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179.919492 s ] [ CPU TIME: 9599.155612 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.8917428312415 .. >>>>> [ RES MEM : 8.721546 GB ] [ VIRT MEM : 14.389980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179.923806 s ] [ CPU TIME: 9599.456694 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 8.721546 GB ] [ VIRT MEM : 14.389980 GB ] <<<<< .. .. >>>>> [ WALL TIME: 179.924193 s ] [ CPU TIME: 9599.484262 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 320 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.2903267145156860E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5406764364 0.172 3.2473032491 0.1697923259 12.7296 108 -229.6812473579 0.759E-02 3.2875892291 0.2280439997 13.7645 133 -229.6851207629 0.661E-02 3.2932417927 0.2295987057 15.3045 139 -229.6853041472 0.633E-02 3.2910432760 0.2298240036 16.6705 147 -229.6867366660 0.611E-02 3.2986051401 0.2300223813 18.1377 169 -229.6913409281 0.616E-02 3.3097807933 0.2317185024 19.3713 195 -229.6932690524 0.636E-02 3.3187368443 0.2320884291 20.4262 211 -229.6955961127 0.627E-02 3.3390480092 0.2319763609 22.5798 225 -229.6933995532 0.616E-02 3.3295634962 0.2314071294 23.6975 250 -229.6939863566 0.563E-02 3.3266110809 0.2318934034 24.7315 268 -229.6974592444 0.577E-02 3.3383284165 0.2329983865 25.8996 284 -229.6974075713 0.563E-02 3.3428020139 0.2326796857 27.1077 296 -229.6972800177 0.594E-02 3.3505439553 0.2321389436 28.1312 313 -229.7020442680 0.00 3.3597879993 0.2339962183 28.8795 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.721584 GB ] [ VIRT MEM : 14.390209 GB ] <<<<< .. .. >>>>> [ WALL TIME: 208.827129 s ] [ CPU TIME: 11513.176691 s ] <<<<< .. * Number of generators 320 .. >>>>> [ RES MEM : 8.721584 GB ] [ VIRT MEM : 14.390209 GB ] <<<<< .. .. >>>>> [ WALL TIME: 208.827531 s ] [ CPU TIME: 11513.202721 s ] <<<<< .. * Number of selectors 320 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2195344894941106 Summary at N_det = 320 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.89174283 # PT2 -0.81030144 0.00000000 # rPT2 -0.65664823 0.00000000 # # E+PT2 -229.70204427 0.00000000 # E+rPT2 -229.54839106 0.00000000 # ============ ============================= N_det = 320 N_states = 1 * State 1 < S^2 > = 2.187330368180108E-002 E = -228.891742831241 Variance = 3.35978799925428 PT norm = 0.483731556015154 PT2 = -0.810301436743569 rPT2 = -0.656648233387477 E+PT2 = -229.702044267985 +/- 0.000000000000000E+000 E+rPT2 = -229.548391064629 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.456954939699 Vee = 239.558203371858 Vecp = 0.000000000000000E+000 T = 228.898778957811 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6892 -229.64413275 -0.7185 -229.65474920 -0.7408 -229.66356146 -0.7573 -229.66465504 -0.7731 -229.66489329 -0.7849 -229.68766700 -0.7973 -229.73258531 =========== =================== Diagonalization of H using Lapack .. >>>>> [ RES MEM : 8.730675 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.097148 s ] [ CPU TIME: 11531.758234 s ] <<<<< .. * Energy of state 1 -228.9367488820007 * S^2 of state 1 0.2741316602258568E-01 * Saved determinants 640 -------------------------------------------------------------------------------- * Number of unique beta determinants 201 * Number of unique alpha determinants 200 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.730675 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.165280 s ] [ CPU TIME: 11535.862464 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 8.730675 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.165634 s ] [ CPU TIME: 11535.887393 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.9367488820007 .. >>>>> [ RES MEM : 8.730675 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.169601 s ] [ CPU TIME: 11536.163956 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 8.730675 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 209.169938 s ] [ CPU TIME: 11536.187978 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 * Number of tasks 640 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.3526406288146973E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.5208856587 0.158 2.9345579369 0.1477880275 19.3281 150 -229.6570423772 0.856E-02 3.1147341148 0.1987341886 20.4058 180 -229.6649232380 0.845E-02 3.1377342597 0.2013492749 21.5600 201 -229.6661762861 0.781E-02 3.1519334900 0.2012059845 22.8121 209 -229.6659304225 0.753E-02 3.1561318443 0.2007771019 23.9849 211 -229.6658561499 0.746E-02 3.1550919400 0.2007988776 26.3981 258 -229.6675986608 0.684E-02 3.1603182017 0.2012825530 28.1446 276 -229.6737191378 0.773E-02 3.1929988637 0.2024783829 29.1884 283 -229.6733326667 0.754E-02 3.1893732860 0.2024931262 30.2608 290 -229.6744101531 0.749E-02 3.1943161141 0.2027128381 31.7651 301 -229.6756152173 0.816E-02 3.2078195482 0.2025635691 32.9641 318 -229.6758883860 0.782E-02 3.2050215112 0.2028460148 35.4696 354 -229.6769552198 0.726E-02 3.2093938445 0.2031106087 36.7281 375 -229.6744691188 0.696E-02 3.2008256155 0.2024005822 38.7289 400 -229.6767069924 0.683E-02 3.2135536248 0.2027584595 40.2398 418 -229.6773119704 0.667E-02 3.2171259102 0.2028827872 41.2860 424 -229.6770400274 0.658E-02 3.2147102880 0.2028854992 42.4636 436 -229.6773166144 0.644E-02 3.2136877499 0.2030624355 44.0071 461 -229.6764020678 0.610E-02 3.2084072717 0.2029228037 45.2213 486 -229.6792638608 0.616E-02 3.2206577774 0.2036152354 46.6660 496 -229.6788370624 0.604E-02 3.2171449581 0.2036043321 47.7890 510 -229.6804660609 0.606E-02 3.2228378001 0.2041015821 49.2758 536 -229.6792984682 0.586E-02 3.2212654846 0.2036054368 50.4067 551 -229.6801993344 0.579E-02 3.2227644832 0.2039761861 51.6440 563 -229.6807688188 0.575E-02 3.2228898460 0.2042714403 52.8078 583 -229.6807300695 0.562E-02 3.2262812414 0.2040437840 53.8984 608 -229.6804657469 0.543E-02 3.2215238262 0.2041958174 55.0177 626 -229.6794400142 0.00 3.2102461442 0.2043229295 55.8758 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.732224 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.069032 s ] [ CPU TIME: 15405.599642 s ] <<<<< .. * Number of generators 640 .. >>>>> [ RES MEM : 8.732224 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.069414 s ] [ CPU TIME: 15405.622881 s ] <<<<< .. * Number of selectors 640 * Number of comb teeth 1 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.2713993072087593 Summary at N_det = 640 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.93674888 # PT2 -0.74269113 0.00000000 # rPT2 -0.61668770 0.00000000 # # E+PT2 -229.67944001 0.00000000 # E+rPT2 -229.55343658 0.00000000 # ============ ============================= N_det = 640 N_states = 1 * State 1 < S^2 > = 2.741316602258568E-002 E = -228.936748882001 Variance = 3.21024614424007 PT norm = 0.452020939228012 PT2 = -0.742691132166853 rPT2 = -0.616687695612374 E+PT2 = -229.679440014168 +/- 0.000000000000000E+000 E+rPT2 = -229.553436577613 +/- 0.000000000000000E+000 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.444077485274 Vee = 239.475791357614 Vecp = 0.000000000000000E+000 T = 228.923307466871 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6566 -229.63130104 -0.6892 -229.63661232 -0.7185 -229.64444803 -0.7408 -229.65186555 -0.7573 -229.65456859 -0.7731 -229.65620525 -0.7849 -229.67195054 =========== =================== * Number of unique alpha determinants 347 * Number of unique beta determinants 347 .. >>>>> [ IO READ: davidson_sze_max ] <<<<< .. .. >>>>> [ RES MEM : 8.732746 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.135443 s ] [ CPU TIME: 15409.805586 s ] <<<<< .. .. >>>>> [ IO READ: state_following ] <<<<< .. .. >>>>> [ RES MEM : 8.732746 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.136551 s ] [ CPU TIME: 15409.879884 s ] <<<<< .. .. >>>>> [ IO READ: only_expected_s2 ] <<<<< .. .. >>>>> [ RES MEM : 8.732746 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.137798 s ] [ CPU TIME: 15409.963146 s ] <<<<< .. .. >>>>> [ IO READ: disk_based_davidson ] <<<<< .. .. >>>>> [ RES MEM : 8.732746 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.138606 s ] [ CPU TIME: 15410.017048 s ] <<<<< .. .. >>>>> [ RES MEM : 8.732746 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.138969 s ] [ CPU TIME: 15410.041552 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1280 * Number of threads for diagonalization 72 * Memory(Gb) 0.3220573067665100E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -228.9374783859 0.027589 0.199E-01 2 -228.9862919229 0.033155 0.156E-02 3 -228.9869046385 0.032075 0.581E-04 4 -228.9869751923 0.032231 0.944E-06 5 -228.9869770710 0.032227 0.188E-07 6 -228.9869771071 0.032221 0.357E-09 7 -228.9869771078 0.032221 0.615E-11 ====== ================ =========== =========== .. >>>>> [ RES MEM : 8.733212 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.236169 s ] [ CPU TIME: 15416.701853 s ] <<<<< .. .. >>>>> [ RES MEM : 8.733212 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.236586 s ] [ CPU TIME: 15416.731238 s ] <<<<< .. * Energy of state 1 -228.9869771078373 * S^2 of state 1 0.3222128543233175E-01 * Saved determinants 1280 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.733372 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.328887 s ] [ CPU TIME: 15421.832138 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 8.733372 GB ] [ VIRT MEM : 14.396336 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.329273 s ] [ CPU TIME: 15421.859441 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 59 * pt2_n_tasks_max 1 * PT2 Energy denominator -228.9869771078373 .. >>>>> [ RES MEM : 8.730354 GB ] [ VIRT MEM : 14.393272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.340311 s ] [ CPU TIME: 15422.627153 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 8.730354 GB ] [ VIRT MEM : 14.393272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 265.340703 s ] [ CPU TIME: 15422.654671 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 59 * pt2_n_tasks_max 1 * Number of tasks 1280 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.4772857427597046E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6564720946 0.630E-03 3.0335283311 0.1740067076 32.2217 4 -229.6569721265 0.702E-03 3.0363458456 0.1741043070 33.2528 5 -229.6568223054 0.552E-03 3.0352326794 0.1740877534 36.9138 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.731403 GB ] [ VIRT MEM : 14.393272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 303.924058 s ] [ CPU TIME: 17985.912249 s ] <<<<< .. * Number of generators 1280 .. >>>>> [ RES MEM : 8.731403 GB ] [ VIRT MEM : 14.393272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 303.924453 s ] [ CPU TIME: 17985.936294 s ] <<<<< .. * Number of selectors 1280 * Number of comb teeth 59 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3291620006571093 Summary at N_det = 1280 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -228.98697711 # PT2 -0.66984520 0.00055242 # rPT2 -0.57052396 0.00047051 # # E+PT2 -229.65682231 0.00055242 # E+rPT2 -229.55750107 0.00047051 # ============ ============================= N_det = 1280 N_states = 1 * State 1 < S^2 > = 3.222128543233175E-002 E = -228.986977107837 Variance = 3.03523267944884 PT norm = 0.417238245320142 PT2 = -0.669845197569430 rPT2 = -0.570523962671194 E+PT2 = -229.656822305407 +/- 5.524248246837784E-004 E+rPT2 = -229.557501070508 +/- 4.705140847469635E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.437642992751 Vee = 239.394044843884 Vecp = 0.000000000000000E+000 T = 228.948391262241 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.6167 -229.60773294 -0.6566 -229.61784248 -0.6892 -229.62466903 -0.7185 -229.63202542 -0.7408 -229.63882912 -0.7573 -229.64238537 -0.7731 -229.64490741 =========== =================== * Number of unique alpha determinants 591 * Number of unique beta determinants 590 .. >>>>> [ RES MEM : 8.731815 GB ] [ VIRT MEM : 14.393272 GB ] <<<<< .. .. >>>>> [ WALL TIME: 304.029062 s ] [ CPU TIME: 17992.579035 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2560 * Number of threads for diagonalization 72 * Memory(Gb) 0.5900710821151733E-02 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -228.9870035588 0.032190 0.214E-01 2 -229.0430875634 0.038630 0.167E-02 3 -229.0438566802 0.037511 0.677E-04 4 -229.0439447783 0.037864 0.130E-05 5 -229.0439474876 0.037878 0.369E-07 6 -229.0439475624 0.037876 0.786E-09 7 -229.0439475642 0.037876 0.167E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 8.733974 GB ] [ VIRT MEM : 14.395584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 304.077438 s ] [ CPU TIME: 17995.926636 s ] <<<<< .. .. >>>>> [ RES MEM : 8.733974 GB ] [ VIRT MEM : 14.395584 GB ] <<<<< .. .. >>>>> [ WALL TIME: 304.077840 s ] [ CPU TIME: 17995.955897 s ] <<<<< .. * Energy of state 1 -229.0439475641669 * S^2 of state 1 0.3787616457599306E-01 * Saved determinants 2560 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.733456 GB ] [ VIRT MEM : 14.394428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 304.209321 s ] [ CPU TIME: 18002.433513 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 8.733456 GB ] [ VIRT MEM : 14.394428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 304.209720 s ] [ CPU TIME: 18002.461638 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 77 * pt2_n_tasks_max 1 * PT2 Energy denominator -229.0439475641669 .. >>>>> [ RES MEM : 8.733456 GB ] [ VIRT MEM : 14.394428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 304.219021 s ] [ CPU TIME: 18003.109163 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 8.733456 GB ] [ VIRT MEM : 14.394428 GB ] <<<<< .. .. >>>>> [ WALL TIME: 304.219413 s ] [ CPU TIME: 18003.136383 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 77 * pt2_n_tasks_max 1 * Number of tasks 2560 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.7265467643737793E-01 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6393713591 0.159E-02 2.8496874008 0.1448302284 57.5848 7 -229.6391540590 0.471E-03 2.8484071847 0.1447917195 61.9746 8 -229.6393472275 0.441E-03 2.8502363640 0.1448037532 68.6799 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.735867 GB ] [ VIRT MEM : 14.393288 GB ] <<<<< .. .. >>>>> [ WALL TIME: 373.195011 s ] [ CPU TIME: 22679.308732 s ] <<<<< .. * Number of generators 2560 .. >>>>> [ RES MEM : 8.735867 GB ] [ VIRT MEM : 14.393288 GB ] <<<<< .. .. >>>>> [ WALL TIME: 373.195406 s ] [ CPU TIME: 22679.333326 s ] <<<<< .. * Number of selectors 2560 * Number of comb teeth 77 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.3931284829640186 Summary at N_det = 2560 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.04394756 # PT2 -0.59539966 0.00044114 # rPT2 -0.52008885 0.00038534 # # E+PT2 -229.63934723 0.00044114 # E+rPT2 -229.56403641 0.00038534 # ============ ============================= N_det = 2560 N_states = 1 * State 1 < S^2 > = 3.787616457599306E-002 E = -229.043947564167 Variance = 2.85023636404320 PT norm = 0.380530883321600 PT2 = -0.595399663310130 rPT2 = -0.520088846377259 E+PT2 = -229.639347227477 +/- 4.411359506152892E-004 E+rPT2 = -229.564036410544 +/- 3.853376173837985E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.437754533912 Vee = 239.307829426061 Vecp = 0.000000000000000E+000 T = 228.977747764896 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5705 -229.63142909 -0.6167 -229.62094603 -0.6566 -229.62198927 -0.6892 -229.62493253 -0.7185 -229.62939552 -0.7408 -229.63416065 -0.7573 -229.63706383 =========== =================== * Number of unique alpha determinants 1024 * Number of unique beta determinants 1025 .. >>>>> [ RES MEM : 8.736507 GB ] [ VIRT MEM : 14.393288 GB ] <<<<< .. .. >>>>> [ WALL TIME: 373.262301 s ] [ CPU TIME: 22683.596820 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5120 * Number of threads for diagonalization 72 * Memory(Gb) 0.1104352623224258E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.0440175216 0.037847 0.223E-01 2 -229.1073693041 0.035922 0.157E-02 3 -229.1082554690 0.034496 0.798E-04 4 -229.1083612184 0.034732 0.175E-05 5 -229.1083646631 0.034734 0.724E-07 6 -229.1083647955 0.034725 0.228E-08 7 -229.1083648002 0.034726 0.559E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 8.742447 GB ] [ VIRT MEM : 14.399044 GB ] <<<<< .. .. >>>>> [ WALL TIME: 373.327126 s ] [ CPU TIME: 22688.137404 s ] <<<<< .. .. >>>>> [ RES MEM : 8.741386 GB ] [ VIRT MEM : 14.396744 GB ] <<<<< .. .. >>>>> [ WALL TIME: 373.327750 s ] [ CPU TIME: 22688.182733 s ] <<<<< .. * Energy of state 1 -229.1083648001895 * S^2 of state 1 0.3472550438209854E-01 * Saved determinants 5120 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.741402 GB ] [ VIRT MEM : 14.399498 GB ] <<<<< .. .. >>>>> [ WALL TIME: 373.541743 s ] [ CPU TIME: 22697.624094 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 8.741402 GB ] [ VIRT MEM : 14.399498 GB ] <<<<< .. .. >>>>> [ WALL TIME: 373.542144 s ] [ CPU TIME: 22697.652904 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 93 * pt2_n_tasks_max 1 * PT2 Energy denominator -229.1083648001895 .. >>>>> [ RES MEM : 8.742027 GB ] [ VIRT MEM : 14.399498 GB ] <<<<< .. .. >>>>> [ WALL TIME: 373.550585 s ] [ CPU TIME: 22698.249649 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 8.742027 GB ] [ VIRT MEM : 14.399498 GB ] <<<<< .. .. >>>>> [ WALL TIME: 373.550978 s ] [ CPU TIME: 22698.277711 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 93 * pt2_n_tasks_max 1 * Number of tasks 5120 * Number of fragmented tasks 0 * Number of threads for PT2 72 * Memory (Gb) 0.1225062847137451 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6262129720 0.995E-03 2.6394536289 0.1166586191 115.5414 14 -229.6260775952 0.240E-03 2.6369478667 0.1166741900 118.1759 15 -229.6259907455 0.231E-03 2.6363810598 0.1166632010 122.5737 16 -229.6260908120 0.234E-03 2.6370885341 0.1166785682 126.2910 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.841839 GB ] [ VIRT MEM : 14.491184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 499.880724 s ] [ CPU TIME: 31744.334770 s ] <<<<< .. * Number of generators 5120 .. >>>>> [ RES MEM : 8.841839 GB ] [ VIRT MEM : 14.491184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 499.881153 s ] [ CPU TIME: 31744.365800 s ] <<<<< .. * Number of selectors 5120 * Number of comb teeth 93 * pt2_n_tasks_max 1 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.4639855741856925 Summary at N_det = 5120 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.10836480 # PT2 -0.51772601 0.00023413 # rPT2 -0.46363029 0.00020966 # # E+PT2 -229.62609081 0.00023413 # E+rPT2 -229.57199509 0.00020966 # ============ ============================= N_det = 5120 N_states = 1 * State 1 < S^2 > = 3.472550438209854E-002 E = -229.108364800189 Variance = 2.63708853409067 PT norm = 0.341582447216161 PT2 = -0.517726011815542 rPT2 = -0.463630293029323 E+PT2 = -229.626090812005 +/- 2.341272390196389E-004 E+rPT2 = -229.571995093219 +/- 2.096639495708702E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.432837508192 Vee = 239.207357164710 Vecp = 0.000000000000000E+000 T = 229.008885764504 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.5201 -229.63735076 -0.5705 -229.63481413 -0.6167 -229.62827552 -0.6566 -229.62704642 -0.6892 -229.62788960 -0.7185 -229.63029654 -0.7408 -229.63335504 =========== =================== * Number of unique alpha determinants 1781 * Number of unique beta determinants 1781 .. >>>>> [ RES MEM : 8.843113 GB ] [ VIRT MEM : 14.491184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 499.956749 s ] [ CPU TIME: 31749.669417 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10240 * Number of threads for diagonalization 72 * Memory(Gb) 0.2087812870740891E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.1083818717 0.034725 0.214E-01 2 -229.1755362730 0.030965 0.128E-02 3 -229.1764961676 0.029818 0.101E-03 4 -229.1766212632 0.030020 0.314E-05 5 -229.1766265759 0.030021 0.197E-06 6 -229.1766269387 0.030013 0.786E-08 7 -229.1766269553 0.030012 0.343E-09 8 -229.1766269561 0.030012 0.130E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 8.854446 GB ] [ VIRT MEM : 14.500362 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.117516 s ] [ CPU TIME: 31761.149568 s ] <<<<< .. .. >>>>> [ RES MEM : 8.851715 GB ] [ VIRT MEM : 14.495773 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.118348 s ] [ CPU TIME: 31761.210067 s ] <<<<< .. * Energy of state 1 -229.1766269560631 * S^2 of state 1 0.3001189343387325E-01 * Saved determinants 10240 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 8.849567 GB ] [ VIRT MEM : 14.493057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.658054 s ] [ CPU TIME: 31788.161164 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 8.849567 GB ] [ VIRT MEM : 14.493057 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.658491 s ] [ CPU TIME: 31788.192845 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * PT2 Energy denominator -229.1766269560631 .. >>>>> [ RES MEM : 8.846939 GB ] [ VIRT MEM : 14.491184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.667552 s ] [ CPU TIME: 31788.843105 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 8.846939 GB ] [ VIRT MEM : 14.491184 GB ] <<<<< .. .. >>>>> [ WALL TIME: 500.667967 s ] [ CPU TIME: 31788.873331 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 * Number of tasks 10587 * Number of fragmented tasks 347 * Number of threads for PT2 72 * Memory (Gb) 0.2222455322742462 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6160969682 0.589E-03 2.3917537467 0.0913316999 114.5550 8 -229.6167346429 0.428E-03 2.3978425055 0.0913925861 117.2712 9 -229.6169520736 0.500E-03 2.4010570758 0.0913738602 128.6165 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.004078 GB ] [ VIRT MEM : 14.630657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 637.175640 s ] [ CPU TIME: 41576.139410 s ] <<<<< .. * Number of generators 10240 .. >>>>> [ RES MEM : 9.004078 GB ] [ VIRT MEM : 14.630657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 637.176058 s ] [ CPU TIME: 41576.169850 s ] <<<<< .. * Number of selectors 10240 * Number of comb teeth 100 * pt2_n_tasks_max 2 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.5378735521753327 Summary at N_det = 10240 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.17662696 # PT2 -0.44032512 0.00050039 # rPT2 -0.40345947 0.00045849 # # E+PT2 -229.61695207 0.00050039 # E+rPT2 -229.58008642 0.00045849 # ============ ============================= N_det = 10240 N_states = 1 * State 1 < S^2 > = 3.001189343387325E-002 E = -229.176626956063 Variance = 2.40105707583223 PT norm = 0.302281094738255 PT2 = -0.440325117499553 rPT2 = -0.403459468421090 E+PT2 = -229.616952073563 +/- 5.003873397270396E-004 E+rPT2 = -229.580086424484 +/- 4.584930590318179E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.437096445811 Vee = 239.106680040198 Vecp = 0.000000000000000E+000 T = 229.045559670761 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4636 -229.63434070 -0.5201 -229.63565585 -0.5705 -229.63487757 -0.6167 -229.63108486 -0.6566 -229.62976838 -0.6892 -229.62989128 -0.7185 -229.63124391 =========== =================== * Number of unique alpha determinants 3119 * Number of unique beta determinants 3120 .. >>>>> [ RES MEM : 9.006138 GB ] [ VIRT MEM : 14.630657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 637.299785 s ] [ CPU TIME: 41584.881017 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20480 * Number of threads for diagonalization 72 * Memory(Gb) 0.3985065594315529E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.1766591886 0.030018 0.188E-01 2 -229.2429815360 0.024300 0.999E-03 3 -229.2439254286 0.023455 0.108E-03 4 -229.2440586083 0.023589 0.261E-05 5 -229.2440643470 0.023584 0.163E-06 6 -229.2440646722 0.023576 0.886E-08 7 -229.2440646912 0.023575 0.553E-09 8 -229.2440646923 0.023575 0.248E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 9.025131 GB ] [ VIRT MEM : 14.653809 GB ] <<<<< .. .. >>>>> [ WALL TIME: 637.750825 s ] [ CPU TIME: 41617.252835 s ] <<<<< .. .. >>>>> [ RES MEM : 9.016979 GB ] [ VIRT MEM : 14.639938 GB ] <<<<< .. .. >>>>> [ WALL TIME: 637.752467 s ] [ CPU TIME: 41617.371180 s ] <<<<< .. * Energy of state 1 -229.2440646923496 * S^2 of state 1 0.2357490408333245E-01 * Saved determinants 20480 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.011219 GB ] [ VIRT MEM : 14.630657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 638.300291 s ] [ CPU TIME: 41639.059363 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 9.011219 GB ] [ VIRT MEM : 14.630657 GB ] <<<<< .. .. >>>>> [ WALL TIME: 638.300757 s ] [ CPU TIME: 41639.092878 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * PT2 Energy denominator -229.2440646923496 .. >>>>> [ RES MEM : 9.015141 GB ] [ VIRT MEM : 14.635563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 638.314719 s ] [ CPU TIME: 41640.095265 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 9.015141 GB ] [ VIRT MEM : 14.635563 GB ] <<<<< .. .. >>>>> [ WALL TIME: 638.315150 s ] [ CPU TIME: 41640.126800 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 * Number of tasks 21194 * Number of fragmented tasks 357 * Number of threads for PT2 72 * Memory (Gb) 0.4216868340969085 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6131213840 0.193E-02 2.1554665964 0.0704138138 151.1675 8 -229.6115867244 0.899E-03 2.1434888620 0.0702553710 160.1223 9 -229.6109307597 0.974E-03 2.1390692895 0.0701505218 170.9463 12 -229.6107326778 0.742E-03 2.1358472377 0.0701761602 188.7403 13 -229.6109604051 0.718E-03 2.1378631559 0.0701963891 203.7714 14 -229.6114482173 0.739E-03 2.1413400265 0.0702666930 224.2328 18 -229.6113858779 0.657E-03 2.1408027760 0.0702572998 240.4788 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.195686 GB ] [ VIRT MEM : 14.757458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 890.000099 s ] [ CPU TIME: 59695.973475 s ] <<<<< .. * Number of generators 20480 .. >>>>> [ RES MEM : 9.195686 GB ] [ VIRT MEM : 14.757458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 890.000553 s ] [ CPU TIME: 59696.006154 s ] <<<<< .. * Number of selectors 20480 * Number of comb teeth 100 * pt2_n_tasks_max 3 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6100953612375624 Summary at N_det = 20480 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.24406469 # PT2 -0.36732119 0.00065703 # rPT2 -0.34320830 0.00061390 # # E+PT2 -229.61138588 0.00065703 # E+rPT2 -229.58727299 0.00061390 # ============ ============================= N_det = 20480 N_states = 1 * State 1 < S^2 > = 2.357490408333245E-002 E = -229.244064692350 Variance = 2.14080277599700 PT norm = 0.265060936014814 PT2 = -0.367321185556197 rPT2 = -0.343208297317363 E+PT2 = -229.611385877906 +/- 6.570336498838788E-004 E+rPT2 = -229.587272989667 +/- 6.139025167181903E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.452138513771 Vee = 239.014888427914 Vecp = 0.000000000000000E+000 T = 229.084955614719 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.4035 -229.62820977 -0.4636 -229.63096752 -0.5201 -229.63278682 -0.5705 -229.63304739 -0.6167 -229.63103323 -0.6566 -229.63017675 -0.6892 -229.63020774 =========== =================== * Number of unique alpha determinants 5649 * Number of unique beta determinants 5648 .. >>>>> [ RES MEM : 9.200565 GB ] [ VIRT MEM : 14.757458 GB ] <<<<< .. .. >>>>> [ WALL TIME: 890.236960 s ] [ CPU TIME: 59712.882292 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 40960 * Number of threads for diagonalization 72 * Memory(Gb) 0.7719568163156509E-01 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.2440682405 0.023578 0.153E-01 2 -229.3054354334 0.017176 0.708E-03 3 -229.3063725709 0.016637 0.119E-03 4 -229.3065073870 0.016764 0.285E-05 5 -229.3065145194 0.016766 0.197E-06 6 -229.3065149412 0.016761 0.112E-07 7 -229.3065149674 0.016760 0.616E-09 8 -229.3065149690 0.016760 0.403E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 9.235298 GB ] [ VIRT MEM : 14.805088 GB ] <<<<< .. .. >>>>> [ WALL TIME: 891.593348 s ] [ CPU TIME: 59810.299475 s ] <<<<< .. .. >>>>> [ RES MEM : 9.218910 GB ] [ VIRT MEM : 14.777248 GB ] <<<<< .. .. >>>>> [ WALL TIME: 891.596142 s ] [ CPU TIME: 59810.500861 s ] <<<<< .. * Energy of state 1 -229.3065149689926 * S^2 of state 1 0.1676042243388065E-01 * Saved determinants 40960 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.206879 GB ] [ VIRT MEM : 14.759480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 892.480894 s ] [ CPU TIME: 59844.429654 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 9.206879 GB ] [ VIRT MEM : 14.759480 GB ] <<<<< .. .. >>>>> [ WALL TIME: 892.481395 s ] [ CPU TIME: 59844.465230 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * PT2 Energy denominator -229.3065149689926 .. >>>>> [ RES MEM : 9.217926 GB ] [ VIRT MEM : 14.769268 GB ] <<<<< .. .. >>>>> [ WALL TIME: 892.504195 s ] [ CPU TIME: 59846.102713 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 9.217926 GB ] [ VIRT MEM : 14.769268 GB ] <<<<< .. .. >>>>> [ WALL TIME: 892.504689 s ] [ CPU TIME: 59846.138569 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 * Number of tasks 51065 * Number of fragmented tasks 8806 * Number of threads for PT2 72 * Memory (Gb) 0.8205694377422332 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6100014080 0.178E-02 1.8927198160 0.0536594103 182.2602 8 -229.6096286435 0.798E-03 1.8906961610 0.0535531964 205.1941 9 -229.6095356856 0.609E-03 1.8904582340 0.0535381553 231.7744 11 -229.6096176234 0.465E-03 1.8911954955 0.0535574981 237.7181 12 -229.6098550945 0.489E-03 1.8936782402 0.0535733111 257.4569 13 -229.6097263083 0.467E-03 1.8923729131 0.0535618591 261.9601 14 -229.6096894292 0.434E-03 1.8914620394 0.0535759993 272.6980 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.910763 GB ] [ VIRT MEM : 15.374176 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1165.463570 s ] [ CPU TIME: 79423.777918 s ] <<<<< .. * Number of generators 40960 .. >>>>> [ RES MEM : 9.910763 GB ] [ VIRT MEM : 15.374176 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1165.464050 s ] [ CPU TIME: 79423.812422 s ] <<<<< .. * Number of selectors 40960 * Number of comb teeth 100 * pt2_n_tasks_max 5 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.6756696686749257 Summary at N_det = 40960 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.30651497 # PT2 -0.30317446 0.00043368 # rPT2 -0.28775756 0.00041163 # # E+PT2 -229.60968943 0.00043368 # E+rPT2 -229.59427253 0.00041163 # ============ ============================= N_det = 40960 N_states = 1 * State 1 < S^2 > = 1.676042243388065E-002 E = -229.306514968993 Variance = 1.89146203941882 PT norm = 0.231464898590599 PT2 = -0.303174460220198 rPT2 = -0.287757561322117 E+PT2 = -229.609689429213 +/- 4.336828866924833E-004 E+rPT2 = -229.594272530315 +/- 4.116294287161430E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.493982457798 Vee = 238.955486460545 Vecp = 0.000000000000000E+000 T = 229.123751249471 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.3432 -229.63059614 -0.4035 -229.62947076 -0.4636 -229.63056764 -0.5201 -229.63178593 -0.5705 -229.63215953 -0.6167 -229.63094616 -0.6566 -229.63036157 =========== =================== * Number of unique alpha determinants 10331 * Number of unique beta determinants 10328 .. >>>>> [ RES MEM : 9.920082 GB ] [ VIRT MEM : 15.374176 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1166.095965 s ] [ CPU TIME: 79469.131563 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 81920 * Number of threads for diagonalization 72 * Memory(Gb) 0.1503715664148331 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.3065155889 0.016759 0.114E-01 2 -229.3583880172 0.011299 0.454E-03 3 -229.3593035074 0.011025 0.102E-03 4 -229.3594082290 0.011115 0.356E-05 5 -229.3594169631 0.011113 0.230E-06 6 -229.3594175356 0.011110 0.154E-07 7 -229.3594175753 0.011110 0.923E-09 8 -229.3594175781 0.011110 0.638E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 9.984844 GB ] [ VIRT MEM : 15.480579 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1170.670337 s ] [ CPU TIME: 79797.665709 s ] <<<<< .. .. >>>>> [ RES MEM : 9.951870 GB ] [ VIRT MEM : 15.424908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1170.675108 s ] [ CPU TIME: 79798.009056 s ] <<<<< .. * Energy of state 1 -229.3594175780977 * S^2 of state 1 0.1111040911605222E-01 * Saved determinants 81920 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 9.921829 GB ] [ VIRT MEM : 15.389664 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1172.224672 s ] [ CPU TIME: 79849.596189 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 9.921829 GB ] [ VIRT MEM : 15.389664 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1172.225267 s ] [ CPU TIME: 79849.639316 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * PT2 Energy denominator -229.3594175780977 .. >>>>> [ RES MEM : 9.942085 GB ] [ VIRT MEM : 15.410179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1172.264531 s ] [ CPU TIME: 79852.458507 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 9.942085 GB ] [ VIRT MEM : 15.410179 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1172.265099 s ] [ CPU TIME: 79852.499895 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 * Number of tasks 109702 * Number of fragmented tasks 12385 * Number of threads for PT2 72 * Memory (Gb) 1.618334645032883 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6080377951 0.110E-02 1.6317582379 0.0413888028 213.7246 5 -229.6076599346 0.754E-03 1.6304894192 0.0412983972 223.9781 6 -229.6079923977 0.760E-03 1.6317451585 0.0413771437 233.0131 7 -229.6085075094 0.830E-03 1.6360626180 0.0414428490 265.3876 8 -229.6092605054 0.106E-02 1.6419104852 0.0415550265 318.9040 10 -229.6091259917 0.892E-03 1.6417687456 0.0415313963 337.6071 11 -229.6094250280 0.830E-03 1.6432432824 0.0415804545 340.1976 12 -229.6096536058 0.791E-03 1.6452881859 0.0416080213 355.1833 13 -229.6093134113 0.805E-03 1.6426054793 0.0415587251 369.4010 14 -229.6092383199 0.748E-03 1.6419783321 0.0415518801 383.3541 15 -229.6091337407 0.734E-03 1.6410730953 0.0415437875 423.9914 17 -229.6087497652 0.705E-03 1.6396618144 0.0414626236 446.8681 18 -229.6088081345 0.666E-03 1.6401367276 0.0414739518 461.2656 19 -229.6088256844 0.630E-03 1.6406038595 0.0414680542 476.7795 20 -229.6089394409 0.635E-03 1.6412856511 0.0414895480 513.7852 23 -229.6090339272 0.533E-03 1.6428030426 0.0414889705 531.0943 24 -229.6089430629 0.519E-03 1.6421304992 0.0414743620 540.2881 25 -229.6088598743 0.504E-03 1.6419863824 0.0414530282 543.4761 26 -229.6089928604 0.465E-03 1.6428406561 0.0414747069 563.9853 27 -229.6090340911 0.449E-03 1.6434585985 0.0414699402 589.7493 28 -229.6091320412 0.444E-03 1.6447013195 0.0414754359 613.0111 29 -229.6091724997 0.413E-03 1.6448480644 0.0414842026 623.4240 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 10.599472 GB ] [ VIRT MEM : 15.892624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1820.225675 s ] [ CPU TIME: 126343.006592 s ] <<<<< .. * Number of generators 81920 .. >>>>> [ RES MEM : 10.599472 GB ] [ VIRT MEM : 15.892624 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1820.226259 s ] [ CPU TIME: 126343.049271 s ] <<<<< .. * Number of selectors 81920 * Number of comb teeth 100 * pt2_n_tasks_max 9 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7312149711461546 Summary at N_det = 81920 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.35941758 # PT2 -0.24975492 0.00041264 # rPT2 -0.23980673 0.00039621 # # E+PT2 -229.60917250 0.00041264 # E+rPT2 -229.59922431 0.00039621 # ============ ============================= N_det = 81920 N_states = 1 * State 1 < S^2 > = 1.111040911605222E-002 E = -229.359417578098 Variance = 1.64484806442808 PT norm = 0.203676710985907 PT2 = -0.249754921572942 rPT2 = -0.239806730577301 E+PT2 = -229.609172499671 +/- 4.126428795964624E-004 E+rPT2 = -229.599224308675 +/- 3.962065661361961E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.528486795056 Vee = 238.891624404543 Vecp = 0.000000000000000E+000 T = 229.169215033625 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2878 -229.62398863 -0.3432 -229.62721838 -0.4035 -229.62782294 -0.4636 -229.62898937 -0.5201 -229.63015670 -0.5705 -229.63069849 -0.6167 -229.63003171 =========== =================== * Number of unique beta determinants 19431 * Number of unique alpha determinants 19435 .. >>>>> [ RES MEM : 10.592014 GB ] [ VIRT MEM : 15.880005 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1822.806548 s ] [ CPU TIME: 126528.124090 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 163840 * Number of threads for diagonalization 72 * Memory(Gb) 0.2956763058900833 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.3594189755 0.011110 0.787E-02 2 -229.3999943895 0.007157 0.319E-03 3 -229.4008732284 0.007043 0.697E-04 4 -229.4009543405 0.007104 0.479E-05 5 -229.4009646441 0.007116 0.413E-06 6 -229.4009656455 0.007119 0.328E-07 7 -229.4009657443 0.007122 0.317E-08 8 -229.4009657538 0.007123 0.288E-09 9 -229.4009657548 0.007123 0.289E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 10.791767 GB ] [ VIRT MEM : 16.096462 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1844.782984 s ] [ CPU TIME: 128098.753306 s ] <<<<< .. .. >>>>> [ RES MEM : 10.718586 GB ] [ VIRT MEM : 15.985615 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1844.793444 s ] [ CPU TIME: 128099.505246 s ] <<<<< .. * Energy of state 1 -229.4009657547833 * S^2 of state 1 0.7123027130826926E-02 * Saved determinants 163840 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 10.617191 GB ] [ VIRT MEM : 15.881107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1847.658963 s ] [ CPU TIME: 128171.073938 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 10.617191 GB ] [ VIRT MEM : 15.881107 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1847.659776 s ] [ CPU TIME: 128171.132758 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * PT2 Energy denominator -229.4009657547833 .. >>>>> [ RES MEM : 10.645077 GB ] [ VIRT MEM : 15.909214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1847.733773 s ] [ CPU TIME: 128176.446505 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 10.645077 GB ] [ VIRT MEM : 15.909214 GB ] <<<<< .. .. >>>>> [ WALL TIME: 1847.734563 s ] [ CPU TIME: 128176.503721 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 * Number of tasks 218978 * Number of fragmented tasks 15970 * Number of threads for PT2 72 * Memory (Gb) 3.213865059614181 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6097705887 0.151E-02 1.4247375209 0.0333067448 255.8303 4 -229.6092252579 0.134E-02 1.4221773530 0.0332183329 344.9863 5 -229.6098734451 0.132E-02 1.4305414204 0.0332576286 359.6133 6 -229.6098357748 0.113E-02 1.4278875591 0.0333239769 428.7863 7 -229.6101316552 0.961E-03 1.4336361057 0.0332814637 442.3086 8 -229.6097046108 0.938E-03 1.4297780674 0.0332371587 523.1803 10 -229.6087105796 0.110E-02 1.4216282120 0.0331174412 524.2577 11 -229.6087274905 0.993E-03 1.4225281783 0.0330982933 555.0366 12 -229.6089670961 0.875E-03 1.4253635184 0.0331264712 595.6733 14 -229.6091269600 0.828E-03 1.4262531603 0.0331555368 625.5403 15 -229.6090786750 0.771E-03 1.4246762793 0.0331791638 665.5333 16 -229.6087664631 0.781E-03 1.4222298164 0.0331371629 669.7853 17 -229.6090550290 0.789E-03 1.4254317306 0.0331642151 681.8963 18 -229.6090595510 0.743E-03 1.4255772106 0.0331624014 712.5833 19 -229.6090647961 0.672E-03 1.4249606331 0.0331786162 776.9893 22 -229.6094567345 0.643E-03 1.4292338205 0.0332009872 805.2975 24 -229.6093990433 0.574E-03 1.4298710309 0.0331743013 834.7057 25 -229.6094199989 0.551E-03 1.4301775881 0.0331710471 844.9741 26 -229.6093515388 0.533E-03 1.4296451923 0.0331631079 916.2763 28 -229.6094008891 0.560E-03 1.4297163034 0.0331790809 930.6723 29 -229.6095237843 0.554E-03 1.4306440666 0.0332000911 989.4300 30 -229.6095394076 0.528E-03 1.4311176026 0.0331932710 1010.3513 32 -229.6092330566 0.539E-03 1.4282535813 0.0331584855 1018.6815 33 -229.6091063365 0.527E-03 1.4272095163 0.0331451135 1098.3633 34 -229.6090302052 0.516E-03 1.4267725587 0.0331325790 1134.1885 38 -229.6088641762 0.470E-03 1.4248786479 0.0331205994 1143.5443 39 -229.6089376122 0.463E-03 1.4249942398 0.0331407083 1153.3397 40 -229.6089519416 0.452E-03 1.4248224969 0.0331474587 1154.6824 41 -229.6090337614 0.448E-03 1.4257412804 0.0331541443 1243.8356 43 -229.6089276277 0.440E-03 1.4247550683 0.0331435719 1269.1863 44 -229.6089304432 0.430E-03 1.4246837259 0.0331464454 1292.7323 46 -229.6089922070 0.411E-03 1.4253367815 0.0331492217 1313.5073 47 -229.6089945447 0.403E-03 1.4254218304 0.0331471359 1330.2431 50 -229.6091158903 0.376E-03 1.4267019708 0.0331552356 1393.5766 52 -229.6090703515 0.365E-03 1.4258836275 0.0331586020 1405.7410 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.405186 GB ] [ VIRT MEM : 17.115452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3254.150035 s ] [ CPU TIME: 229087.614157 s ] <<<<< .. * Number of generators 163840 .. >>>>> [ RES MEM : 12.405186 GB ] [ VIRT MEM : 17.115452 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3254.150840 s ] [ CPU TIME: 229087.671465 s ] <<<<< .. * Number of selectors 163840 * Number of comb teeth 100 * pt2_n_tasks_max 17 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.7750326598781910 Summary at N_det = 163840 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.40096575 # PT2 -0.20810460 0.00036474 # rPT2 -0.20142561 0.00035303 # # E+PT2 -229.60907035 0.00036474 # E+rPT2 -229.60239136 0.00035303 # ============ ============================= N_det = 163840 N_states = 1 * State 1 < S^2 > = 7.123027130826926E-003 E = -229.400965754783 Variance = 1.42588362747232 PT norm = 0.182095035613465 PT2 = -0.208104596717451 rPT2 = -0.201425605241628 E+PT2 = -229.609070351501 +/- 3.647363842768916E-004 E+rPT2 = -229.602391360025 +/- 3.530303900800627E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.558017179929 Vee = 238.840042883609 Vecp = 0.000000000000000E+000 T = 229.208778762747 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2398 -229.61901217 -0.2878 -229.62157293 -0.3432 -229.62448484 -0.4035 -229.62573230 -0.4636 -229.62705421 -0.5201 -229.62826752 -0.5705 -229.62895217 =========== =================== * Number of unique beta determinants 38063 * Number of unique alpha determinants 38143 .. >>>>> [ RES MEM : 12.210995 GB ] [ VIRT MEM : 16.916683 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3265.176980 s ] [ CPU TIME: 229879.221114 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 327680 * Number of threads for diagonalization 72 * Memory(Gb) 0.5882993042469025 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.4009663010 0.007123 0.510E-02 2 -229.4302037001 0.004862 0.232E-03 3 -229.4310075339 0.004815 0.353E-04 4 -229.4310760743 0.004846 0.604E-05 5 -229.4310864971 0.004858 0.990E-06 6 -229.4310883547 0.004861 0.934E-07 7 -229.4310886552 0.004864 0.104E-07 8 -229.4310886885 0.004865 0.957E-09 9 -229.4310886918 0.004865 0.100E-09 10 -229.4310886921 0.004865 0.117E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 12.568295 GB ] [ VIRT MEM : 17.334187 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3374.289258 s ] [ CPU TIME: 237660.887682 s ] <<<<< .. .. >>>>> [ RES MEM : 12.260757 GB ] [ VIRT MEM : 16.966499 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3374.341244 s ] [ CPU TIME: 237664.621235 s ] <<<<< .. * Energy of state 1 -229.4310886920963 * S^2 of state 1 0.4864913266398860E-02 * Saved determinants 327680 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 12.220970 GB ] [ VIRT MEM : 16.923744 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3379.889716 s ] [ CPU TIME: 237772.639648 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 12.220970 GB ] [ VIRT MEM : 16.923744 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3379.890907 s ] [ CPU TIME: 237772.725570 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * PT2 Energy denominator -229.4310886920963 .. >>>>> [ RES MEM : 12.296017 GB ] [ VIRT MEM : 17.002361 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3380.064820 s ] [ CPU TIME: 237785.214612 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 12.296017 GB ] [ VIRT MEM : 17.002361 GB ] <<<<< .. .. >>>>> [ WALL TIME: 3380.066001 s ] [ CPU TIME: 237785.299933 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 * Number of tasks 419716 * Number of fragmented tasks 18900 * Number of threads for PT2 72 * Memory (Gb) 6.404925888776779 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6114402368 0.552E-03 1.2829329460 0.0278152573 555.3151 4 -229.6112575692 0.421E-03 1.2797200631 0.0278015021 595.7963 5 -229.6100060839 0.142E-02 1.2664262532 0.0277091804 796.0210 7 -229.6092669388 0.173E-02 1.2577883797 0.0276447951 817.6554 10 -229.6089003014 0.145E-02 1.2520237823 0.0276361323 843.1943 11 -229.6090694378 0.132E-02 1.2528921909 0.0276642271 876.4943 12 -229.6089520526 0.121E-02 1.2504853004 0.0276808656 929.9839 13 -229.6089184195 0.111E-02 1.2513378929 0.0276549556 1076.3123 14 -229.6089378247 0.103E-02 1.2507140913 0.0276745977 1101.5872 15 -229.6088899199 0.942E-03 1.2505318022 0.0276579070 1133.5763 18 -229.6089406690 0.790E-03 1.2496670003 0.0276823538 1198.6263 19 -229.6090752038 0.741E-03 1.2500000951 0.0277253813 1219.7958 20 -229.6090370821 0.704E-03 1.2505278587 0.0277015039 1274.5556 22 -229.6087732856 0.631E-03 1.2485111505 0.0276662513 1355.2244 24 -229.6089616281 0.603E-03 1.2500837097 0.0276923533 1370.7101 27 -229.6090389457 0.560E-03 1.2508377274 0.0276969191 1629.7343 32 -229.6093472641 0.516E-03 1.2535436856 0.0277352146 1759.0822 34 -229.6095772718 0.494E-03 1.2552510818 0.0277668604 1800.7363 35 -229.6096005417 0.456E-03 1.2550480710 0.0277794361 1862.1163 38 -229.6095489557 0.430E-03 1.2544023529 0.0277766624 1882.9766 40 -229.6097001801 0.425E-03 1.2553803501 0.0277984403 1905.9013 41 -229.6096282710 0.421E-03 1.2547045306 0.0277896031 2000.6013 42 -229.6095503820 0.418E-03 1.2540829525 0.0277773270 2350.4643 58 -229.6097450523 0.354E-03 1.2549832310 0.0278153229 2411.0188 59 -229.6097563084 0.335E-03 1.2550748521 0.0278168903 2412.4279 60 -229.6097058306 0.333E-03 1.2545779921 0.0278111095 2635.5358 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.117435 GB ] [ VIRT MEM : 20.085648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6017.097546 s ] [ CPU TIME: 426978.134414 s ] <<<<< .. * Number of generators 327680 .. >>>>> [ RES MEM : 16.117435 GB ] [ VIRT MEM : 20.085648 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6017.098623 s ] [ CPU TIME: 426978.212679 s ] <<<<< .. * Number of selectors 327680 * Number of comb teeth 100 * pt2_n_tasks_max 33 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8064285078652442 Summary at N_det = 327680 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.43108869 # PT2 -0.17863240 0.00030530 # rPT2 -0.17379825 0.00029704 # # E+PT2 -229.60972109 0.00030530 # E+rPT2 -229.60488695 0.00029704 # ============ ============================= N_det = 327680 N_states = 1 * State 1 < S^2 > = 4.864913266398860E-003 E = -229.431088692096 Variance = 1.25458980470710 PT norm = 0.166777419430299 PT2 = -0.178632401538825 rPT2 = -0.173798253919141 E+PT2 = -229.609721093635 +/- 3.053021754182815E-004 E+rPT2 = -229.604886946015 +/- 2.970400921015452E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.571547279040 Vee = 238.792122945946 Vecp = 0.000000000000000E+000 T = 229.240105862208 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.2014 -229.62058619 -0.2398 -229.61971268 -0.2878 -229.62106288 -0.3432 -229.62327124 -0.4035 -229.62451322 -0.4636 -229.62577325 -0.5201 -229.62692675 =========== =================== * Number of unique beta determinants 76905 * Number of unique alpha determinants 77253 .. >>>>> [ RES MEM : 16.000683 GB ] [ VIRT MEM : 19.957195 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6063.136271 s ] [ CPU TIME: 430235.576604 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 655360 * Number of threads for diagonalization 72 * Memory(Gb) 1.180367104709148 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.4310888038 0.004865 0.310E-02 2 -229.4497946502 0.003718 0.177E-03 3 -229.4504565467 0.003738 0.218E-04 4 -229.4505321131 0.003767 0.644E-05 5 -229.4505474498 0.003781 0.126E-05 6 -229.4505509796 0.003794 0.355E-06 7 -229.4505518063 0.003803 0.359E-07 8 -229.4505519337 0.003804 0.502E-08 9 -229.4505519515 0.003803 0.703E-09 10 -229.4505519540 0.003803 0.105E-09 11 -229.4505519544 0.003803 0.164E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 16.751488 GB ] [ VIRT MEM : 20.800976 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6557.816018 s ] [ CPU TIME: 465360.586625 s ] <<<<< .. .. >>>>> [ RES MEM : 16.107079 GB ] [ VIRT MEM : 20.067078 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6557.902720 s ] [ CPU TIME: 465366.534586 s ] <<<<< .. * Energy of state 1 -229.4505519544271 * S^2 of state 1 0.3803143713824979E-02 * Saved determinants 655360 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 15.953159 GB ] [ VIRT MEM : 19.907383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6568.740707 s ] [ CPU TIME: 465545.295012 s ] <<<<< .. * Number of generators 655358 .. >>>>> [ RES MEM : 15.953159 GB ] [ VIRT MEM : 19.907383 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6568.742629 s ] [ CPU TIME: 465545.429550 s ] <<<<< .. * Number of selectors 655358 * Number of comb teeth 100 * pt2_n_tasks_max 66 * PT2 Energy denominator -229.4505519544271 .. >>>>> [ RES MEM : 16.109344 GB ] [ VIRT MEM : 20.064621 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6569.130034 s ] [ CPU TIME: 465572.796451 s ] <<<<< .. * Number of generators 655358 .. >>>>> [ RES MEM : 16.109344 GB ] [ VIRT MEM : 20.064621 GB ] <<<<< .. .. >>>>> [ WALL TIME: 6569.131908 s ] [ CPU TIME: 465572.931652 s ] <<<<< .. * Number of selectors 655358 * Number of comb teeth 100 * pt2_n_tasks_max 66 * Number of tasks 838114 * Number of fragmented tasks 21062 * Number of threads for PT2 72 * Memory (Gb) 12.78708426900208 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6119901782 0.293E-02 1.1580618764 0.0246618515 939.7118 4 -229.6116269586 0.202E-02 1.1525521804 0.0246457317 943.5957 5 -229.6101950044 0.225E-02 1.1402471281 0.0244828662 1059.1195 6 -229.6095763608 0.189E-02 1.1338372390 0.0244430163 1225.0148 7 -229.6102547050 0.173E-02 1.1377033215 0.0245713148 1487.3877 8 -229.6097174491 0.151E-02 1.1335904971 0.0245020162 1613.3186 12 -229.6110001649 0.129E-02 1.1432658137 0.0246882563 1910.5682 17 -229.6111391901 0.103E-02 1.1433119809 0.0247136072 2001.7237 18 -229.6110760280 0.976E-03 1.1433776884 0.0247015973 2062.0038 19 -229.6108098824 0.925E-03 1.1403622466 0.0246886208 2131.8518 20 -229.6107482658 0.879E-03 1.1397416386 0.0246794707 2156.5737 22 -229.6107750212 0.830E-03 1.1401512688 0.0246741964 2186.0228 23 -229.6104267787 0.867E-03 1.1372697399 0.0246260811 2244.4297 24 -229.6105807189 0.844E-03 1.1377475160 0.0246605870 2371.7247 25 -229.6105441432 0.801E-03 1.1379892750 0.0246401990 2410.9756 26 -229.6106938063 0.784E-03 1.1394217150 0.0246558344 2467.1477 27 -229.6107206151 0.755E-03 1.1391384626 0.0246650071 2573.2847 28 -229.6107264604 0.727E-03 1.1393898471 0.0246602761 2655.4637 29 -229.6108998815 0.723E-03 1.1409300130 0.0246807707 2708.3357 30 -229.6109557200 0.673E-03 1.1411458524 0.0246903452 2796.3317 32 -229.6109488180 0.624E-03 1.1409988068 0.0246910998 2972.4158 34 -229.6106498809 0.623E-03 1.1387146238 0.0246477843 3117.4826 35 -229.6107487125 0.613E-03 1.1396708870 0.0246593327 3158.1808 37 -229.6106830819 0.573E-03 1.1388944841 0.0246557986 3203.5807 38 -229.6108862350 0.594E-03 1.1408896830 0.0246754193 3327.2099 41 -229.6107663675 0.561E-03 1.1396948961 0.0246618922 3517.5767 43 -229.6107259759 0.541E-03 1.1394703567 0.0246524882 3539.8028 45 -229.6107501672 0.518E-03 1.1399762857 0.0246497645 3616.2998 46 -229.6106621735 0.518E-03 1.1387698191 0.0246506477 3677.7404 47 -229.6106558539 0.507E-03 1.1387101683 0.0246502677 3872.2360 49 -229.6107327120 0.505E-03 1.1390289911 0.0246664238 3884.6092 52 -229.6106625255 0.452E-03 1.1387480292 0.0246548404 4202.0406 59 -229.6104599560 0.397E-03 1.1364909752 0.0246430387 4217.2337 61 -229.6105381253 0.388E-03 1.1370698934 0.0246531322 4280.8188 63 -229.6104258215 0.359E-03 1.1363411503 0.0246374198 4374.2419 65 -229.6103857219 0.349E-03 1.1363136544 0.0246279773 4413.7738 68 -229.6103622867 0.335E-03 1.1360107008 0.0246258417 4444.8768 69 -229.6104047608 0.333E-03 1.1364784189 0.0246299375 4602.1168 70 -229.6104572702 0.332E-03 1.1370917876 0.0246335964 4634.3750 71 -229.6105647859 0.332E-03 1.1379875800 0.0246474783 4733.8008 74 -229.6105692839 0.333E-03 1.1381532245 0.0246460205 4891.8048 80 -229.6106362320 0.314E-03 1.1394500581 0.0246444047 4960.6328 81 -229.6106175195 0.310E-03 1.1393675986 0.0246406354 4963.9067 84 -229.6106894060 0.306E-03 1.1399707937 0.0246483692 5008.1451 85 -229.6106351281 0.308E-03 1.1394884164 0.0246419379 5106.6588 86 -229.6106769508 0.307E-03 1.1399102242 0.0246467606 5305.0927 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.751541 GB ] [ VIRT MEM : 21.027313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11877.131645 s ] [ CPU TIME: 846364.537516 s ] <<<<< .. * Number of generators 655358 .. >>>>> [ RES MEM : 17.751541 GB ] [ VIRT MEM : 21.027313 GB ] <<<<< .. .. >>>>> [ WALL TIME: 11877.133525 s ] [ CPU TIME: 846364.672884 s ] <<<<< .. * Number of selectors 655358 * Number of comb teeth 100 * pt2_n_tasks_max 66 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8263221792243254 Summary at N_det = 655360 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.45055195 # PT2 -0.16012500 0.00030686 # rPT2 -0.15627336 0.00029948 # # E+PT2 -229.61067695 0.00030686 # E+rPT2 -229.60682532 0.00029948 # ============ ============================= N_det = 655360 N_states = 1 * State 1 < S^2 > = 3.803143713824979E-003 E = -229.450551954427 Variance = 1.13991022418847 PT norm = 0.156992867866944 PT2 = -0.160124996390994 rPT2 = -0.156273364201445 E+PT2 = -229.610676950818 +/- 3.068595022743165E-004 E+rPT2 = -229.606825318628 +/- 2.994783315435292E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.579847673765 Vee = 238.759558490200 Vecp = 0.000000000000000E+000 T = 229.261507450349 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1738 -229.62411022 -0.2014 -229.62197375 -0.2398 -229.62069661 -0.2878 -229.62132851 -0.3432 -229.62296220 -0.4035 -229.62402522 -0.4636 -229.62513840 =========== =================== * Number of unique beta determinants 155927 * Number of unique alpha determinants 156351 .. >>>>> [ RES MEM : 18.023392 GB ] [ VIRT MEM : 21.332363 GB ] <<<<< .. .. >>>>> [ WALL TIME: 12038.536969 s ] [ CPU TIME: 857593.024506 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 1310720 * Number of threads for diagonalization 72 * Memory(Gb) 2.368038445711136 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.4505519801 0.003803 0.200E-02 2 -229.4619102891 0.004225 0.157E-03 3 -229.4623560556 0.004411 0.321E-04 4 -229.4624239445 0.004542 0.852E-05 5 -229.4624410121 0.004611 0.124E-05 6 -229.4624446422 0.004665 0.224E-06 7 -229.4624454387 0.004699 0.410E-07 8 -229.4624455841 0.004709 0.751E-08 9 -229.4624456109 0.004710 0.112E-08 10 -229.4624456153 0.004709 0.182E-09 11 -229.4624456160 0.004709 0.304E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 19.401897 GB ] [ VIRT MEM : 22.886803 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13816.875737 s ] [ CPU TIME: 980687.069607 s ] <<<<< .. .. >>>>> [ RES MEM : 18.113033 GB ] [ VIRT MEM : 21.420483 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13817.022842 s ] [ CPU TIME: 980692.985622 s ] <<<<< .. * Energy of state 1 -229.4624456159761 * S^2 of state 1 0.4708649202323860E-02 * Saved determinants 1310720 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 17.882206 GB ] [ VIRT MEM : 21.183155 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13838.776984 s ] [ CPU TIME: 981018.142729 s ] <<<<< .. * Number of generators 1310681 .. >>>>> [ RES MEM : 17.882206 GB ] [ VIRT MEM : 21.183155 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13838.780286 s ] [ CPU TIME: 981018.376973 s ] <<<<< .. * Number of selectors 1310681 * Number of comb teeth 100 * pt2_n_tasks_max 132 * PT2 Energy denominator -229.4624456159761 .. >>>>> [ RES MEM : 18.271793 GB ] [ VIRT MEM : 21.574783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13839.685716 s ] [ CPU TIME: 981072.688667 s ] <<<<< .. * Number of generators 1310681 .. >>>>> [ RES MEM : 18.271793 GB ] [ VIRT MEM : 21.574783 GB ] <<<<< .. .. >>>>> [ WALL TIME: 13839.688991 s ] [ CPU TIME: 981072.924346 s ] <<<<< .. * Number of selectors 1310681 * Number of comb teeth 100 * pt2_n_tasks_max 132 * Number of tasks 1608853 * Number of fragmented tasks 22412 * Number of threads for PT2 72 * Memory (Gb) 25.55140013571829 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6084577828 0.263E-02 1.0572907039 0.0221133714 1571.0882 4 -229.6079971229 0.171E-02 1.0567013346 0.0219839473 1864.2443 5 -229.6090965798 0.172E-02 1.0646580080 0.0221560647 1999.8263 6 -229.6093941327 0.145E-02 1.0661872241 0.0222138313 2256.9782 7 -229.6108422152 0.194E-02 1.0735000161 0.0224743071 2454.8795 8 -229.6105591532 0.167E-02 1.0693361866 0.0224691663 2809.0783 9 -229.6107884639 0.142E-02 1.0681905294 0.0225668661 2867.2313 12 -229.6107992356 0.107E-02 1.0659755304 0.0226006820 3176.2423 15 -229.6109281696 0.102E-02 1.0685574611 0.0225912050 3480.3313 18 -229.6114660808 0.931E-03 1.0712165847 0.0226888202 3606.7693 19 -229.6113961575 0.877E-03 1.0702699943 0.0226925863 3618.3392 20 -229.6114536213 0.834E-03 1.0704954599 0.0227082380 3833.6573 22 -229.6114166257 0.774E-03 1.0701651123 0.0227087514 3898.2214 23 -229.6112761859 0.752E-03 1.0691392443 0.0226856157 3965.3630 24 -229.6110516760 0.755E-03 1.0679049619 0.0226450182 4552.8442 27 -229.6110079991 0.701E-03 1.0677084341 0.0226420535 4677.9392 28 -229.6108683335 0.688E-03 1.0667587413 0.0226244589 5055.3013 32 -229.6109878947 0.695E-03 1.0676826708 0.0226311290 5106.6084 33 -229.6110307906 0.675E-03 1.0680607041 0.0226347078 5275.6093 34 -229.6111451486 0.665E-03 1.0690981006 0.0226449334 5442.5343 36 -229.6110071622 0.635E-03 1.0683854254 0.0226195289 5607.4395 37 -229.6111151743 0.619E-03 1.0694566130 0.0226280049 5650.3564 39 -229.6111999118 0.593E-03 1.0704855156 0.0226396427 5721.1843 41 -229.6112693822 0.568E-03 1.0704707621 0.0226591581 5977.4453 42 -229.6113304786 0.558E-03 1.0704003975 0.0226799382 6128.7901 43 -229.6114566612 0.559E-03 1.0710684205 0.0227005287 6301.5450 45 -229.6114802376 0.535E-03 1.0714737618 0.0227026357 6469.9334 47 -229.6114835389 0.514E-03 1.0716055439 0.0226997590 6524.9003 49 -229.6115275594 0.504E-03 1.0725781200 0.0226947178 6530.2266 50 -229.6113843233 0.490E-03 1.0715725600 0.0226724102 6863.8457 54 -229.6114262482 0.463E-03 1.0716826305 0.0226787279 7446.0953 61 -229.6110204907 0.451E-03 1.0687339365 0.0226209098 7693.9233 67 -229.6110920182 0.464E-03 1.0686754091 0.0226399252 7853.1562 69 -229.6111085490 0.452E-03 1.0686822507 0.0226430605 7864.4673 71 -229.6111723307 0.440E-03 1.0690778943 0.0226555469 8102.3843 72 -229.6111753666 0.434E-03 1.0692881980 0.0226544053 8163.5043 74 -229.6111818307 0.422E-03 1.0694501061 0.0226541221 8298.1422 77 -229.6111581231 0.409E-03 1.0697881571 0.0226435651 8417.0474 79 -229.6110968412 0.401E-03 1.0695760448 0.0226307445 8587.0924 80 -229.6110964686 0.396E-03 1.0695883969 0.0226308044 8681.5683 82 -229.6111245842 0.387E-03 1.0697309632 0.0226365643 8717.7202 84 -229.6112033093 0.383E-03 1.0703280715 0.0226475358 8758.3693 85 -229.6112048673 0.379E-03 1.0704193284 0.0226472643 8861.8333 86 -229.6112234162 0.375E-03 1.0703740074 0.0226533173 8877.1123 87 -229.6113055267 0.387E-03 1.0714169345 0.0226568781 9047.4163 88 -229.6113061043 0.382E-03 1.0714022451 0.0226573187 9173.6793 90 -229.6112774241 0.377E-03 1.0711839029 0.0226540971 9267.0643 91 -229.6112371156 0.375E-03 1.0709406918 0.0226475880 9352.8235 92 -229.6112421927 0.371E-03 1.0709515738 0.0226483816 9375.4403 93 -229.6113025897 0.364E-03 1.0714926385 0.0226533341 9387.6093 94 -229.6112574371 0.363E-03 1.0712160814 0.0226457112 9791.5874 103 -229.6112575386 0.335E-03 1.0718288702 0.0226349321 9861.5103 104 -229.6112370497 0.332E-03 1.0716597482 0.0226326137 10047.0390 106 -229.6111501642 0.332E-03 1.0709657183 0.0226214773 10079.8472 107 -229.6111419493 0.329E-03 1.0708349542 0.0226208571 10357.7141 109 -229.6111043121 0.333E-03 1.0706048797 0.0226144880 10426.4980 110 -229.6110776645 0.331E-03 1.0704567031 0.0226099109 11150.9493 126 -229.6114025731 0.296E-03 1.0730594855 0.0226516464 11205.4513 127 -229.6114358486 0.295E-03 1.0734004312 0.0226557205 11286.6160 128 -229.6114190328 0.293E-03 1.0732261387 0.0226537250 11373.6522 131 -229.6114362363 0.292E-03 1.0732059995 0.0226584628 11520.4390 132 -229.6114763769 0.293E-03 1.0735541084 0.0226637329 11527.1990 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 19.850719 GB ] [ VIRT MEM : 22.895908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25372.990012 s ] [ CPU TIME: 1808309.423705 s ] <<<<< .. * Number of generators 1310681 .. >>>>> [ RES MEM : 19.850719 GB ] [ VIRT MEM : 22.895908 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25372.993264 s ] [ CPU TIME: 1808309.657678 s ] <<<<< .. * Number of selectors 1310681 * Number of comb teeth 100 * pt2_n_tasks_max 132 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8383112162487515 Summary at N_det = 1310720 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.46244562 # PT2 -0.14900074 0.00029234 # rPT2 -0.14569909 0.00028586 # # E+PT2 -229.61144636 0.00029234 # E+rPT2 -229.60814471 0.00028586 # ============ ============================= N_det = 1310720 N_states = 1 * State 1 < S^2 > = 4.708649202323860E-003 E = -229.462445615976 Variance = 1.07323469697373 PT norm = 0.150534809244305 PT2 = -0.149000740818207 rPT2 = -0.145699093182045 E+PT2 = -229.611446356794 +/- 2.923385885803041E-004 E+rPT2 = -229.608144709158 +/- 2.858607750832375E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.578037487112 Vee = 238.732546860200 Vecp = 0.000000000000000E+000 T = 229.274815232147 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1563 -229.62632412 -0.1738 -229.62492042 -0.2014 -229.62291147 -0.2398 -229.62149363 -0.2878 -229.62173167 -0.3432 -229.62298211 -0.4035 -229.62387540 =========== =================== * Number of unique beta determinants 299317 * Number of unique alpha determinants 299381 .. >>>>> [ RES MEM : 20.268238 GB ] [ VIRT MEM : 23.789764 GB ] <<<<< .. .. >>>>> [ WALL TIME: 25807.219614 s ] [ CPU TIME: 1837333.143364 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 2621440 * Number of threads for diagonalization 72 * Memory(Gb) 4.682307057082653 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.4624456222 0.004709 0.145E-02 2 -229.4701494566 0.005795 0.156E-03 3 -229.4704346696 0.006016 0.307E-04 4 -229.4704981678 0.006179 0.652E-05 5 -229.4705179726 0.006311 0.111E-05 6 -229.4705222682 0.006363 0.242E-06 7 -229.4705230938 0.006378 0.433E-07 8 -229.4705232537 0.006376 0.848E-08 9 -229.4705232853 0.006372 0.177E-08 10 -229.4705232919 0.006370 0.331E-09 11 -229.4705232931 0.006370 0.620E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 22.161758 GB ] [ VIRT MEM : 25.931465 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30624.168691 s ] [ CPU TIME: 2159431.345178 s ] <<<<< .. .. >>>>> [ RES MEM : 19.583828 GB ] [ VIRT MEM : 23.000301 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30624.529608 s ] [ CPU TIME: 2159437.988961 s ] <<<<< .. * Energy of state 1 -229.4705232931297 * S^2 of state 1 0.6369550710436214E-02 * Saved determinants 2621440 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 18.673920 GB ] [ VIRT MEM : 21.855942 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30668.311539 s ] [ CPU TIME: 2160039.725777 s ] <<<<< .. * Number of generators 2621240 .. >>>>> [ RES MEM : 18.673920 GB ] [ VIRT MEM : 21.855942 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30668.317985 s ] [ CPU TIME: 2160040.182614 s ] <<<<< .. * Number of selectors 2621240 * Number of comb teeth 100 * pt2_n_tasks_max 263 * PT2 Energy denominator -229.4705232931297 .. >>>>> [ RES MEM : 19.404621 GB ] [ VIRT MEM : 22.587887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30670.323279 s ] [ CPU TIME: 2160134.406468 s ] <<<<< .. * Number of generators 2621240 .. >>>>> [ RES MEM : 19.404621 GB ] [ VIRT MEM : 22.587887 GB ] <<<<< .. .. >>>>> [ WALL TIME: 30670.329581 s ] [ CPU TIME: 2160134.859635 s ] <<<<< .. * Number of selectors 2621240 * Number of comb teeth 100 * pt2_n_tasks_max 263 * Number of tasks 3120527 * Number of fragmented tasks 23307 * Number of threads for PT2 72 * Memory (Gb) 51.07999273687601 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6139487878 0.328E-02 1.0586154583 0.0213358623 3108.8605 5 -229.6143216158 0.153E-02 1.0597855660 0.0214227141 3460.6671 7 -229.6145102934 0.117E-02 1.0598149299 0.0214322925 4351.6564 11 -229.6135680648 0.108E-02 1.0514582759 0.0213159069 5299.7414 14 -229.6134761304 0.832E-03 1.0478499105 0.0213574408 5347.2614 15 -229.6135665660 0.765E-03 1.0475981321 0.0213802904 5527.2545 18 -229.6134536554 0.765E-03 1.0468786249 0.0213642789 6133.8723 19 -229.6132765620 0.745E-03 1.0455032748 0.0213384301 6947.3583 26 -229.6126500686 0.683E-03 1.0393973030 0.0212757702 6982.0904 27 -229.6126307341 0.658E-03 1.0388155534 0.0212775091 7510.3894 28 -229.6127722696 0.649E-03 1.0404088981 0.0212929477 7767.9436 29 -229.6126241555 0.644E-03 1.0390630620 0.0212762513 8328.5884 32 -229.6124565560 0.583E-03 1.0381026102 0.0212491588 9029.6651 33 -229.6123987473 0.567E-03 1.0374859281 0.0212451035 9107.6124 36 -229.6122605467 0.528E-03 1.0361433356 0.0212336605 10209.3193 45 -229.6121566266 0.489E-03 1.0327099496 0.0212592652 10391.7094 47 -229.6123315205 0.474E-03 1.0344152196 0.0212808490 11287.4245 49 -229.6122689009 0.471E-03 1.0336639270 0.0212768079 11569.8674 54 -229.6121468741 0.445E-03 1.0328729059 0.0212533833 11771.8481 55 -229.6121558193 0.437E-03 1.0330031112 0.0212542149 11960.7529 56 -229.6122210374 0.434E-03 1.0338998216 0.0212581217 11968.7380 58 -229.6122972887 0.439E-03 1.0340017076 0.0212762269 11979.8302 59 -229.6122569167 0.434E-03 1.0334737058 0.0212736320 12136.8304 62 -229.6121774008 0.416E-03 1.0325187132 0.0212686141 12332.2084 63 -229.6122085815 0.410E-03 1.0328318743 0.0212717492 12576.8644 64 -229.6121664173 0.406E-03 1.0324694811 0.0212674533 12797.5684 68 -229.6120999287 0.389E-03 1.0321158565 0.0212543430 12825.7174 69 -229.6121340938 0.385E-03 1.0324233151 0.0212585740 13021.0178 70 -229.6122601130 0.376E-03 1.0331555553 0.0212822163 13435.2165 72 -229.6124145505 0.382E-03 1.0341455420 0.0213088516 13842.1026 79 -229.6122307461 0.351E-03 1.0332218835 0.0212765908 14039.1493 80 -229.6122340572 0.346E-03 1.0333343569 0.0212753579 14180.9481 82 -229.6121412873 0.348E-03 1.0325015520 0.0212647669 14214.0163 83 -229.6121208556 0.345E-03 1.0322694084 0.0212638479 14403.6024 85 -229.6121299052 0.337E-03 1.0323117516 0.0212654920 14648.4454 86 -229.6120960234 0.334E-03 1.0320302003 0.0212608254 14745.6344 87 -229.6121241495 0.326E-03 1.0325690143 0.0212574722 14789.8324 88 -229.6121707728 0.325E-03 1.0328762087 0.0212652278 15106.6674 90 -229.6121572331 0.322E-03 1.0327015134 0.0212640317 16817.7186 112 -229.6120864045 0.283E-03 1.0324324448 0.0212491272 17070.7385 113 -229.6120717020 0.281E-03 1.0324921700 0.0212441376 17247.0354 114 -229.6120480339 0.279E-03 1.0324039525 0.0212398177 17304.7794 116 -229.6119337330 0.273E-03 1.0316681093 0.0212215076 17404.9705 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 26.084831 GB ] [ VIRT MEM : 29.272808 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48087.022111 s ] [ CPU TIME: 3409181.883750 s ] <<<<< .. * Number of generators 2621240 .. >>>>> [ RES MEM : 26.084831 GB ] [ VIRT MEM : 29.272808 GB ] <<<<< .. .. >>>>> [ WALL TIME: 48087.028416 s ] [ CPU TIME: 3409182.330238 s ] <<<<< .. * Number of selectors 2621240 * Number of comb teeth 100 * pt2_n_tasks_max 263 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8464841803168530 Summary at N_det = 2621440 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.47052329 # PT2 -0.14140176 0.00026853 # rPT2 -0.13846367 0.00026295 # # E+PT2 -229.61192505 0.00026853 # E+rPT2 -229.60898696 0.00026295 # ============ ============================= N_det = 2621440 N_states = 1 * State 1 < S^2 > = 6.369550710436214E-003 E = -229.470523293130 Variance = 1.03165284684030 PT norm = 0.145668126336215 PT2 = -0.141401755509312 rPT2 = -0.138463666850099 E+PT2 = -229.611925048639 +/- 2.685281020905417E-004 E+rPT2 = -229.608986959980 +/- 2.629485435582564E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.579133384351 Vee = 238.714123156264 Vecp = 0.000000000000000E+000 T = 229.286257156168 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1457 -229.62510503 -0.1563 -229.62584149 -0.1738 -229.62508051 -0.2014 -229.62338426 -0.2398 -229.62199690 -0.2878 -229.62203687 -0.3432 -229.62304759 =========== =================== * Number of unique beta determinants 541830 * Number of unique alpha determinants 541542 .. >>>>> [ RES MEM : 17.773308 GB ] [ VIRT MEM : 21.632961 GB ] <<<<< .. .. >>>>> [ WALL TIME: 49210.583872 s ] [ CPU TIME: 3483923.042887 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 5242880 * Number of threads for diagonalization 72 * Memory(Gb) 9.135221090167761 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.4705232960 0.006370 0.121E-02 2 -229.4767720598 0.007375 0.132E-03 3 -229.4770037062 0.007566 0.220E-04 4 -229.4770506663 0.007698 0.488E-05 5 -229.4770651306 0.007783 0.136E-05 6 -229.4770700217 0.007845 0.319E-06 7 -229.4770713429 0.007877 0.809E-07 8 -229.4770716324 0.007882 0.172E-07 9 -229.4770716972 0.007882 0.391E-08 10 -229.4770717119 0.007879 0.834E-09 11 -229.4770717151 0.007878 0.165E-09 12 -229.4770717157 0.007877 0.359E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 23.073372 GB ] [ VIRT MEM : 27.405235 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62572.021682 s ] [ CPU TIME: 4373591.051588 s ] <<<<< .. .. >>>>> [ RES MEM : 17.526527 GB ] [ VIRT MEM : 21.387642 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62572.806334 s ] [ CPU TIME: 4373597.890700 s ] <<<<< .. * Energy of state 1 -229.4770717157417 * S^2 of state 1 0.7876592596751296E-02 * Saved determinants 5242880 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 16.225677 GB ] [ VIRT MEM : 19.328300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62659.674308 s ] [ CPU TIME: 4374719.631089 s ] <<<<< .. * Number of generators 5241744 .. >>>>> [ RES MEM : 16.225677 GB ] [ VIRT MEM : 19.328300 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62659.686459 s ] [ CPU TIME: 4374720.504283 s ] <<<<< .. * Number of selectors 5241744 * Number of comb teeth 100 * pt2_n_tasks_max 525 * PT2 Energy denominator -229.4770717157417 .. >>>>> [ RES MEM : 17.834713 GB ] [ VIRT MEM : 20.940140 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62664.136971 s ] [ CPU TIME: 4374897.812287 s ] <<<<< .. * Number of generators 5241744 .. >>>>> [ RES MEM : 17.834713 GB ] [ VIRT MEM : 20.940140 GB ] <<<<< .. .. >>>>> [ WALL TIME: 62664.148633 s ] [ CPU TIME: 4374897.823863 s ] <<<<< .. * Number of selectors 5241744 * Number of comb teeth 100 * pt2_n_tasks_max 525 * Number of tasks 6045846 * Number of fragmented tasks 23991 * Number of threads for PT2 72 * Memory (Gb) 102.1371613103151 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6144332478 0.256E-02 1.0112649908 0.0204335495 4004.5034 4 -229.6146174120 0.168E-02 1.0111984476 0.0204708980 4735.3847 5 -229.6137334679 0.155E-02 1.0050983490 0.0203254475 5230.3329 6 -229.6142540367 0.135E-02 1.0103240286 0.0203794078 5823.8848 7 -229.6136805419 0.136E-02 1.0071648692 0.0202625405 6727.7838 8 -229.6139385789 0.120E-02 1.0086947332 0.0202971576 6731.8130 9 -229.6136212538 0.112E-02 1.0060174198 0.0202559115 7272.5238 10 -229.6138605736 0.104E-02 1.0090483766 0.0202703639 7277.5345 11 -229.6137229613 0.986E-03 1.0079387272 0.0202442921 7829.1089 12 -229.6139043939 0.917E-03 1.0083793246 0.0202876429 8082.2079 13 -229.6138185753 0.846E-03 1.0082869884 0.0202649275 8186.8759 14 -229.6134260258 0.870E-03 1.0061282417 0.0202008639 9068.9638 15 -229.6134764396 0.810E-03 1.0072467235 0.0201990225 9653.3400 18 -229.6131215035 0.715E-03 1.0044440823 0.0201493265 10052.3049 19 -229.6130095618 0.718E-03 1.0037841576 0.0201286638 10821.3048 20 -229.6129178199 0.687E-03 1.0032108034 0.0201131394 11079.5019 22 -229.6131091073 0.638E-03 1.0054460706 0.0201274857 11315.7958 24 -229.6128680618 0.612E-03 1.0037797971 0.0200925139 12052.9378 27 -229.6131688364 0.624E-03 1.0065898211 0.0201319080 12609.4129 28 -229.6132381903 0.605E-03 1.0070299915 0.0201427446 13138.0019 29 -229.6134272481 0.614E-03 1.0090015747 0.0201608847 13228.3489 30 -229.6133369746 0.600E-03 1.0079113397 0.0201574350 13429.6568 31 -229.6134230463 0.587E-03 1.0087680406 0.0201660605 13491.5940 32 -229.6136256710 0.596E-03 1.0103636925 0.0201913169 14675.6730 34 -229.6139544068 0.602E-03 1.0118568915 0.0202575837 14843.8828 36 -229.6137479881 0.600E-03 1.0097168584 0.0202402308 14913.8769 37 -229.6137692839 0.584E-03 1.0099659636 0.0202432197 15230.3357 39 -229.6137725533 0.571E-03 1.0096150124 0.0202509168 15436.4080 40 -229.6137600681 0.557E-03 1.0095834881 0.0202486947 16006.7938 41 -229.6137223957 0.544E-03 1.0090970924 0.0202463472 16131.7061 42 -229.6136965054 0.532E-03 1.0087720367 0.0202450406 16493.7838 43 -229.6135855267 0.531E-03 1.0075715059 0.0202361800 16879.7439 45 -229.6134073797 0.521E-03 1.0057161980 0.0202213210 17025.5444 47 -229.6134794184 0.509E-03 1.0065516748 0.0202298171 17545.1058 48 -229.6134885164 0.493E-03 1.0068062858 0.0202266829 17671.1088 49 -229.6135361292 0.485E-03 1.0072233667 0.0202345194 17947.2669 50 -229.6135047227 0.476E-03 1.0069770382 0.0202304065 18155.8440 51 -229.6134743433 0.468E-03 1.0067895128 0.0202259070 18393.4922 52 -229.6135231600 0.466E-03 1.0069853735 0.0202385509 18530.7848 53 -229.6136184212 0.467E-03 1.0074306676 0.0202561392 18782.7448 54 -229.6135833762 0.460E-03 1.0070192067 0.0202534788 18906.0379 55 -229.6134894807 0.461E-03 1.0061559918 0.0202419795 18923.6439 56 -229.6135299036 0.455E-03 1.0062195218 0.0202526192 19348.4908 57 -229.6134312537 0.457E-03 1.0055165080 0.0202385848 19510.4808 59 -229.6132366946 0.446E-03 1.0040239108 0.0202139656 20383.7988 61 -229.6132244539 0.449E-03 1.0038243972 0.0202125059 20821.7419 69 -229.6130737596 0.421E-03 1.0021660019 0.0202039504 21295.7279 70 -229.6131528835 0.422E-03 1.0029144766 0.0202122118 21494.6826 71 -229.6131607736 0.416E-03 1.0031516352 0.0202102940 21547.9738 72 -229.6131735011 0.410E-03 1.0032150238 0.0202123076 21794.7340 74 -229.6131506729 0.399E-03 1.0028400302 0.0202114126 21795.7749 75 -229.6131650253 0.394E-03 1.0030418325 0.0202116267 21880.9199 76 -229.6131936288 0.390E-03 1.0032831065 0.0202152853 22214.5568 77 -229.6131765908 0.385E-03 1.0032212959 0.0202118702 22355.0143 78 -229.6131782452 0.380E-03 1.0030682317 0.0202144498 22606.0361 79 -229.6132525321 0.383E-03 1.0037732212 0.0202210230 23240.1691 83 -229.6133107642 0.375E-03 1.0045017779 0.0202257374 23541.9718 86 -229.6132948660 0.368E-03 1.0043210610 0.0202232879 23993.4330 87 -229.6133240845 0.365E-03 1.0045622157 0.0202266212 24018.7769 88 -229.6133159934 0.360E-03 1.0044422055 0.0202260110 24415.6008 91 -229.6133010028 0.356E-03 1.0042228854 0.0202253683 24772.9919 93 -229.6133642727 0.353E-03 1.0047486998 0.0202333746 24827.4959 94 -229.6133286297 0.344E-03 1.0046517501 0.0202251632 25054.3339 95 -229.6133131194 0.341E-03 1.0046062761 0.0202221906 25882.7279 101 -229.6133387617 0.343E-03 1.0050806607 0.0202203051 26095.2650 103 -229.6133417336 0.337E-03 1.0053601180 0.0202183084 26117.8030 104 -229.6133034361 0.336E-03 1.0051459810 0.0202112998 26277.2820 105 -229.6133189221 0.332E-03 1.0052768092 0.0202139411 26523.3851 106 -229.6133225037 0.329E-03 1.0052045001 0.0202156272 26676.4860 107 -229.6133143944 0.326E-03 1.0051389235 0.0202144554 26970.7309 108 -229.6132907671 0.324E-03 1.0049455727 0.0202107712 27396.5922 112 -229.6132433559 0.316E-03 1.0046021410 0.0202040749 27568.1528 114 -229.6131660224 0.318E-03 1.0039037708 0.0201946316 27715.1291 115 -229.6132587200 0.319E-03 1.0048508606 0.0202031742 27780.8598 118 -229.6131721222 0.321E-03 1.0040130643 0.0201948517 27914.2409 119 -229.6131264803 0.321E-03 1.0036086944 0.0201891127 27957.5149 120 -229.6131374818 0.319E-03 1.0037514918 0.0201893160 28138.3832 121 -229.6131127450 0.317E-03 1.0036154366 0.0201846980 28279.5914 123 -229.6130850954 0.314E-03 1.0033502512 0.0201818757 28407.2548 124 -229.6130331331 0.315E-03 1.0028564907 0.0201766651 28661.3188 125 -229.6130368536 0.313E-03 1.0028684018 0.0201773590 28984.7161 126 -229.6129894760 0.314E-03 1.0024242432 0.0201721963 29115.6358 127 -229.6129534039 0.314E-03 1.0021109269 0.0201670536 29195.2899 128 -229.6130079396 0.321E-03 1.0023311723 0.0201781967 29460.3269 131 -229.6129845529 0.315E-03 1.0022329584 0.0201725136 29733.5309 134 -229.6129643982 0.309E-03 1.0020793526 0.0201702419 30036.4719 136 -229.6129346555 0.306E-03 1.0020038833 0.0201631443 30371.7813 137 -229.6129427158 0.304E-03 1.0020629385 0.0201641130 30539.3850 139 -229.6129040976 0.298E-03 1.0018787552 0.0201561362 30736.0132 140 -229.6129166270 0.297E-03 1.0019107769 0.0201590946 30847.6260 142 -229.6128740205 0.294E-03 1.0015301685 0.0201536767 30985.5009 143 -229.6129013202 0.293E-03 1.0018022512 0.0201567472 31171.8190 144 -229.6129336621 0.293E-03 1.0020436266 0.0201616903 31351.0893 146 -229.6129468390 0.289E-03 1.0021224226 0.0201637228 31505.8402 147 -229.6129169088 0.289E-03 1.0019350718 0.0201588843 31689.5820 149 -229.6129294992 0.287E-03 1.0021191099 0.0201590102 31931.7102 150 -229.6128988345 0.288E-03 1.0019536656 0.0201538627 31941.8469 151 -229.6128450010 0.291E-03 1.0015307569 0.0201464814 32074.0831 152 -229.6128303245 0.289E-03 1.0013453604 0.0201455852 32327.8938 153 -229.6128187505 0.288E-03 1.0012889724 0.0201435163 32662.0329 154 -229.6128281374 0.286E-03 1.0014143465 0.0201444042 32682.9869 155 -229.6128217556 0.284E-03 1.0013743055 0.0201432589 33125.0010 159 -229.6128029707 0.284E-03 1.0012594919 0.0201393571 33580.8581 161 -229.6128138723 0.283E-03 1.0012948903 0.0201419672 33645.8571 163 -229.6128114881 0.279E-03 1.0012154195 0.0201422178 33976.6980 165 -229.6128578747 0.272E-03 1.0014714752 0.0201515622 34096.4599 167 -229.6128483982 0.269E-03 1.0014802800 0.0201489096 34330.9779 168 -229.6128439978 0.267E-03 1.0014827572 0.0201480236 34351.5991 169 -229.6128458593 0.266E-03 1.0015763478 0.0201470331 34405.0308 170 -229.6128294845 0.265E-03 1.0015033804 0.0201439390 34691.1204 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 26.149158 GB ] [ VIRT MEM : 29.338898 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97378.145689 s ] [ CPU TIME: 6862768.920253 s ] <<<<< .. * Number of generators 5241744 .. >>>>> [ RES MEM : 26.149158 GB ] [ VIRT MEM : 29.338898 GB ] <<<<< .. .. >>>>> [ WALL TIME: 97378.156808 s ] [ CPU TIME: 6862768.931292 s ] <<<<< .. * Number of selectors 5241744 * Number of comb teeth 100 * pt2_n_tasks_max 525 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8526461531918800 Summary at N_det = 5242880 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.47707172 # PT2 -0.13575777 0.00026458 # rPT2 -0.13307707 0.00025936 # # E+PT2 -229.61282948 0.00026458 # E+rPT2 -229.61014879 0.00025936 # ============ ============================= N_det = 5242880 N_states = 1 * State 1 < S^2 > = 7.876592596751296E-003 E = -229.477071715742 Variance = 1.00150338043737 PT norm = 0.141929345231953 PT2 = -0.135757768741394 rPT2 = -0.133077072309441 E+PT2 = -229.612829484483 +/- 2.645818671384988E-004 E+rPT2 = -229.610148788051 +/- 2.593573877309982E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.583183708959 Vee = 238.699603206414 Vecp = 0.000000000000000E+000 T = 229.298279008014 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1385 -229.63885202 -0.1457 -229.63084858 -0.1563 -229.62837441 -0.1738 -229.62649403 -0.2014 -229.62440377 -0.2398 -229.62279157 -0.2878 -229.62257821 =========== =================== * Number of unique beta determinants 923712 * Number of unique alpha determinants 878270 .. >>>>> [ RES MEM : 28.342758 GB ] [ VIRT MEM : 33.274990 GB ] <<<<< .. .. >>>>> [ WALL TIME: 100142.026073 s ] [ CPU TIME: 7049687.152403 s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 10485760 * Number of threads for diagonalization 72 * Memory(Gb) 17.62619972601533 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.4770717178 0.007877 0.108E-02 2 -229.4827667604 0.009135 0.978E-04 3 -229.4829419561 0.009260 0.144E-04 4 -229.4829689421 0.009338 0.130E-05 5 -229.4829731367 0.009371 0.187E-06 6 -229.4829739243 0.009388 0.341E-07 7 -229.4829740796 0.009397 0.828E-08 8 -229.4829741133 0.009402 0.201E-08 9 -229.4829741217 0.009405 0.419E-09 10 -229.4829741236 0.009407 0.929E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 39.166859 GB ] [ VIRT MEM : 45.979141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127526.451671 s ] [ CPU TIME: 8903282.312074 s ] <<<<< .. .. >>>>> [ RES MEM : 29.010700 GB ] [ VIRT MEM : 33.945923 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127527.680208 s ] [ CPU TIME: 8903288.921146 s ] <<<<< .. * Energy of state 1 -229.4829741236329 * S^2 of state 1 0.9406969096859598E-02 * Saved determinants 10485760 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 27.110012 GB ] [ VIRT MEM : 30.445778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127698.328141 s ] [ CPU TIME: 8905380.798026 s ] <<<<< .. * Number of generators 10482954 .. >>>>> [ RES MEM : 27.110012 GB ] [ VIRT MEM : 30.445778 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127698.351705 s ] [ CPU TIME: 8905382.490948 s ] <<<<< .. * Number of selectors 10482954 * Number of comb teeth 100 * pt2_n_tasks_max 638 * PT2 Energy denominator -229.4829741236329 .. >>>>> [ RES MEM : 30.156700 GB ] [ VIRT MEM : 33.492668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127707.508505 s ] [ CPU TIME: 8905720.978722 s ] <<<<< .. * Number of generators 10482954 .. >>>>> [ RES MEM : 30.156700 GB ] [ VIRT MEM : 33.492668 GB ] <<<<< .. .. >>>>> [ WALL TIME: 127707.531090 s ] [ CPU TIME: 8905721.001194 s ] <<<<< .. * Number of selectors 10482954 * Number of comb teeth 100 * pt2_n_tasks_max 638 * Number of tasks 11436716 * Number of fragmented tasks 24364 * Number of threads for PT2 49 * Memory (Gb) 139.5341278969497 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6144391798 0.844E-03 0.9787131395 0.0193322729 6101.6803 4 -229.6135777212 0.129E-02 0.9726131851 0.0192062470 7241.0559 5 -229.6136951987 0.983E-03 0.9750629472 0.0192022919 8399.5306 6 -229.6131582090 0.987E-03 0.9736877252 0.0190965879 9270.0211 7 -229.6121894127 0.131E-02 0.9646813009 0.0189854447 10249.8985 8 -229.6121649851 0.103E-02 0.9620102247 0.0190265702 11204.9838 9 -229.6124281042 0.907E-03 0.9666626791 0.0190311535 12258.6354 10 -229.6126466838 0.841E-03 0.9681570395 0.0190456624 12369.8117 11 -229.6129691723 0.827E-03 0.9706385448 0.0190875125 12907.0856 12 -229.6127737819 0.769E-03 0.9683482268 0.0190727543 13736.1338 13 -229.6131520144 0.804E-03 0.9698209271 0.0191625725 14158.4003 14 -229.6131692743 0.744E-03 0.9701238009 0.0191558858 15066.3744 15 -229.6130173514 0.708E-03 0.9693743672 0.0191203232 15531.8316 16 -229.6133396559 0.735E-03 0.9730612770 0.0191526745 16555.2750 18 -229.6129453343 0.723E-03 0.9683520194 0.0191254482 16703.7241 19 -229.6129221984 0.683E-03 0.9686632450 0.0191097041 17576.2609 20 -229.6130095145 0.654E-03 0.9690573869 0.0191249989 18647.3206 22 -229.6137386379 0.738E-03 0.9751502195 0.0192171989 19126.8286 23 -229.6137878658 0.706E-03 0.9762428043 0.0192109653 19324.7752 24 -229.6136465748 0.691E-03 0.9748316990 0.0191934521 19793.0985 25 -229.6134358379 0.691E-03 0.9732117247 0.0191658905 20130.4440 26 -229.6135258413 0.669E-03 0.9741143887 0.0191767580 20454.4521 27 -229.6135010926 0.644E-03 0.9731882992 0.0191866499 21220.0415 28 -229.6134555800 0.622E-03 0.9722165837 0.0191909956 21664.0679 29 -229.6135356834 0.606E-03 0.9727250042 0.0191988737 22553.7885 30 -229.6136335398 0.595E-03 0.9737128036 0.0192108473 23385.4470 31 -229.6134041477 0.620E-03 0.9719855176 0.0191782376 23524.3041 32 -229.6134050731 0.600E-03 0.9720671092 0.0191737815 24349.3846 33 -229.6135293420 0.595E-03 0.9734515156 0.0191840041 24879.9654 34 -229.6134990869 0.578E-03 0.9735470109 0.0191740105 25254.9783 35 -229.6135768938 0.566E-03 0.9744089645 0.0191778634 25885.5804 36 -229.6135597118 0.551E-03 0.9738773500 0.0191798926 26175.8436 37 -229.6133638749 0.568E-03 0.9720862540 0.0191568122 26294.0027 38 -229.6134060427 0.554E-03 0.9725746518 0.0191598659 26897.3233 39 -229.6131875095 0.583E-03 0.9706929349 0.0191324123 27151.5172 40 -229.6131128440 0.573E-03 0.9703909793 0.0191160249 27504.4909 41 -229.6130090384 0.576E-03 0.9699388922 0.0190958708 27903.2704 42 -229.6128464333 0.585E-03 0.9684697652 0.0190754591 28552.5284 43 -229.6129119023 0.575E-03 0.9690871022 0.0190820574 29042.6477 44 -229.6130463272 0.578E-03 0.9701364641 0.0190991268 29118.0685 45 -229.6129896108 0.568E-03 0.9699130712 0.0190901146 29757.8794 47 -229.6128605356 0.551E-03 0.9691774549 0.0190690369 30517.9170 48 -229.6128686729 0.539E-03 0.9692307618 0.0190722573 30706.2743 49 -229.6128203133 0.526E-03 0.9692440628 0.0190586686 31013.5611 50 -229.6127593057 0.519E-03 0.9686551524 0.0190517524 31677.0957 51 -229.6127383346 0.509E-03 0.9684256094 0.0190487340 32010.4978 52 -229.6127838891 0.501E-03 0.9684667752 0.0190594875 32397.0597 54 -229.6129478858 0.490E-03 0.9699584424 0.0190815657 32771.3028 55 -229.6130511526 0.492E-03 0.9709554434 0.0190932425 33396.4181 56 -229.6130732856 0.484E-03 0.9714370840 0.0190918491 34132.6078 59 -229.6128778920 0.486E-03 0.9696415482 0.0190675036 34181.1597 61 -229.6129446000 0.469E-03 0.9696487228 0.0190865745 34591.0713 62 -229.6130257566 0.468E-03 0.9703568939 0.0190946454 34858.3463 63 -229.6131889302 0.489E-03 0.9718622878 0.0191126359 35141.6935 64 -229.6132764126 0.489E-03 0.9724144171 0.0191259677 35583.2204 67 -229.6131924730 0.471E-03 0.9721473913 0.0191071115 35936.9390 68 -229.6131591340 0.466E-03 0.9719033916 0.0191019125 36028.6823 69 -229.6132411808 0.466E-03 0.9726120284 0.0191104986 36576.3632 70 -229.6132084913 0.460E-03 0.9722042364 0.0191091571 37384.9310 72 -229.6132135060 0.448E-03 0.9721078124 0.0191148234 37682.3852 74 -229.6131514805 0.440E-03 0.9716332649 0.0191066364 37864.8722 76 -229.6132172547 0.430E-03 0.9721547598 0.0191141680 38387.7300 77 -229.6132618092 0.426E-03 0.9724114472 0.0191226198 38661.9247 78 -229.6132858264 0.421E-03 0.9724488138 0.0191281385 38942.0469 79 -229.6132785556 0.416E-03 0.9725868550 0.0191245543 39748.7875 80 -229.6132438551 0.412E-03 0.9724924341 0.0191181068 39816.7351 82 -229.6132900588 0.407E-03 0.9727033095 0.0191267770 40107.5797 83 -229.6132782753 0.403E-03 0.9724974736 0.0191267247 41100.3979 86 -229.6132325613 0.391E-03 0.9716748994 0.0191274768 41115.7787 87 -229.6131452880 0.396E-03 0.9709321720 0.0191166845 41458.5052 88 -229.6131706983 0.393E-03 0.9709525585 0.0191227299 41866.5838 90 -229.6132667938 0.390E-03 0.9716585268 0.0191350553 42618.0050 93 -229.6133400652 0.380E-03 0.9722049613 0.0191455249 42883.3989 94 -229.6133387392 0.376E-03 0.9722304463 0.0191447796 43915.4051 98 -229.6133972474 0.364E-03 0.9728078006 0.0191505633 44463.5701 102 -229.6132991972 0.358E-03 0.9722286405 0.0191338211 44698.9532 103 -229.6133167966 0.355E-03 0.9723721376 0.0191360331 45138.8842 104 -229.6133308231 0.352E-03 0.9724803012 0.0191375994 45328.3981 105 -229.6133631417 0.350E-03 0.9726207573 0.0191446243 45610.4170 106 -229.6133373195 0.345E-03 0.9724360024 0.0191403647 46453.4768 111 -229.6133100169 0.333E-03 0.9722381049 0.0191358078 46920.8144 112 -229.6133058835 0.330E-03 0.9723461884 0.0191330660 47781.5955 116 -229.6133932892 0.324E-03 0.9730558886 0.0191444382 48462.9197 117 -229.6132888819 0.319E-03 0.9723735995 0.0191280102 48666.4636 121 -229.6133303852 0.311E-03 0.9727505640 0.0191328565 48932.8285 123 -229.6133091349 0.306E-03 0.9725886397 0.0191303121 49340.8260 124 -229.6132886244 0.304E-03 0.9723687706 0.0191285393 49670.2463 125 -229.6132971629 0.302E-03 0.9723357871 0.0191310801 50094.3285 126 -229.6133128083 0.300E-03 0.9724976566 0.0191324659 50229.9812 127 -229.6133159626 0.297E-03 0.9724777767 0.0191338858 50419.3933 128 -229.6133322603 0.295E-03 0.9725889477 0.0191356711 50910.3080 131 -229.6132846181 0.292E-03 0.9722248631 0.0191287314 51125.7135 132 -229.6132757401 0.290E-03 0.9721606063 0.0191271503 51253.7931 134 -229.6133264331 0.289E-03 0.9725594334 0.0191338426 51603.0324 135 -229.6133336142 0.287E-03 0.9727271897 0.0191332569 51946.6846 137 -229.6133038026 0.285E-03 0.9721993433 0.0191342483 52376.3875 138 -229.6132707761 0.282E-03 0.9720655802 0.0191280222 52411.4742 139 -229.6132958099 0.281E-03 0.9722128929 0.0191318877 52637.1352 140 -229.6133160516 0.280E-03 0.9724004010 0.0191346272 52797.9720 141 -229.6133070679 0.278E-03 0.9723367778 0.0191335483 53154.7858 142 -229.6133332229 0.278E-03 0.9726086339 0.0191362188 53251.0619 143 -229.6133357505 0.276E-03 0.9726270515 0.0191366596 53537.2299 144 -229.6133260417 0.274E-03 0.9724901910 0.0191365630 53690.1971 146 -229.6133191913 0.270E-03 0.9724470044 0.0191347499 53892.7879 147 -229.6133247472 0.268E-03 0.9725480999 0.0191338791 54155.3873 148 -229.6134178603 0.263E-03 0.9730544338 0.0191496474 54438.1966 149 -229.6134081667 0.261E-03 0.9729583438 0.0191484766 54746.3902 150 -229.6134180437 0.260E-03 0.9730301331 0.0191498280 55198.2216 151 -229.6134121021 0.258E-03 0.9730756620 0.0191475268 55226.3989 152 -229.6134100860 0.257E-03 0.9731174118 0.0191463486 55271.8537 ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 28.520943 GB ] [ VIRT MEM : 32.099110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183024.497452 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 10482954 .. >>>>> [ RES MEM : 28.520943 GB ] [ VIRT MEM : 32.099110 GB ] <<<<< .. .. >>>>> [ WALL TIME: 183024.519320 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 10482954 * Number of comb teeth 100 * pt2_n_tasks_max 638 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8584110745943684 Summary at N_det = 10485760 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.48297412 # PT2 -0.13043596 0.00025655 # rPT2 -0.12798551 0.00025173 # # E+PT2 -229.61341009 0.00025655 # E+rPT2 -229.61095963 0.00025173 # ============ ============================= N_det = 10485760 N_states = 1 * State 1 < S^2 > = 9.406969096859598E-003 E = -229.482974123633 Variance = 0.973117411809485 PT norm = 0.138370331219028 PT2 = -0.130435962342354 rPT2 = -0.127985507210461 E+PT2 = -229.613410085975 +/- 2.565493450210496E-004 E+rPT2 = -229.610959630843 +/- 2.517296415604310E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.583985730929 Vee = 238.684700660727 Vecp = 0.000000000000000E+000 T = 229.308081167780 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1331 -229.63134160 -0.1385 -229.63513930 -0.1457 -229.63174064 -0.1563 -229.62949771 -0.1738 -229.62744185 -0.2014 -229.62521572 -0.2398 -229.62347030 =========== =================== * Number of unique beta determinants 1520205 * Number of unique alpha determinants 1457882 .. >>>>> [ RES MEM : 33.749149 GB ] [ VIRT MEM : 40.417747 GB ] <<<<< .. .. >>>>> [ WALL TIME: 191175.964539 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 20971520 * Number of threads for diagonalization 72 * Memory(Gb) 33.93455018848181 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.4829741246 0.009407 0.104E-02 2 -229.4886274318 0.010511 0.986E-04 3 -229.4888211424 0.010622 0.159E-04 4 -229.4888509359 0.010694 0.147E-05 5 -229.4888555281 0.010716 0.190E-06 6 -229.4888563518 0.010719 0.376E-07 7 -229.4888565103 0.010720 0.912E-08 8 -229.4888565469 0.010719 0.249E-08 9 -229.4888565573 0.010719 0.692E-09 10 -229.4888565601 0.010718 0.161E-09 11 -229.4888565608 0.010718 0.389E-10 ====== ================ =========== =========== .. >>>>> [ RES MEM : 54.843021 GB ] [ VIRT MEM : 64.319141 GB ] <<<<< .. .. >>>>> [ WALL TIME: 280766.489202 s ] [ CPU TIME: ************** s ] <<<<< .. .. >>>>> [ RES MEM : 33.436924 GB ] [ VIRT MEM : 40.097931 GB ] <<<<< .. .. >>>>> [ WALL TIME: 280769.069475 s ] [ CPU TIME: ************** s ] <<<<< .. * Energy of state 1 -229.4888565608188 * S^2 of state 1 0.1071836052757673E-01 * Saved determinants 20971520 -------------------------------------------------------------------------------- Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 31.890965 GB ] [ VIRT MEM : 35.430775 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281115.239840 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20963892 .. >>>>> [ RES MEM : 31.890965 GB ] [ VIRT MEM : 35.430775 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281115.287262 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20963892 * Number of comb teeth 100 * pt2_n_tasks_max 638 * PT2 Energy denominator -229.4888565608188 .. >>>>> [ RES MEM : 37.866425 GB ] [ VIRT MEM : 41.407341 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281135.956875 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20963892 .. >>>>> [ RES MEM : 37.866425 GB ] [ VIRT MEM : 41.407341 GB ] <<<<< .. .. >>>>> [ WALL TIME: 281136.002157 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20963892 * Number of comb teeth 100 * pt2_n_tasks_max 638 * Number of tasks 21919928 * Number of fragmented tasks 24612 * Number of threads for PT2 41 * Memory (Gb) 129.3389113129675 ========== ================= =========== =============== =============== ================= Samples Energy Stat. Err Variance Norm Seconds ========== ================= =========== =============== =============== ================= 3 -229.6144944884 0.197E-02 0.9440851329 0.0183206787 9365.9918 4 -229.6156618021 0.194E-02 0.9547432525 0.0184177774 11300.9996 5 -229.6160151276 0.161E-02 0.9562931782 0.0184963937 12873.7761 6 -229.6155961524 0.131E-02 0.9516414475 0.0184627074 14706.8090 7 -229.6152316506 0.119E-02 0.9481235019 0.0184184614 15960.6873 8 -229.6151488381 0.103E-02 0.9477915373 0.0184025299 19126.7634 10 -229.6152542563 0.910E-03 0.9480436286 0.0184428807 19407.6555 11 -229.6147479442 0.939E-03 0.9436733296 0.0183841164 20126.4334 12 -229.6152157759 0.980E-03 0.9476710751 0.0184428546 21253.8465 13 -229.6146821650 0.105E-02 0.9445606954 0.0183509289 21847.0903 14 -229.6146282896 0.974E-03 0.9442866113 0.0183431434 23073.3948 15 -229.6143349550 0.941E-03 0.9422287718 0.0182946372 24270.4888 16 -229.6144464197 0.886E-03 0.9429084554 0.0183156747 24738.7645 17 -229.6142617998 0.852E-03 0.9414537604 0.0182910072 24884.8173 18 -229.6145367576 0.850E-03 0.9429252072 0.0183431206 26355.3667 19 -229.6147012168 0.830E-03 0.9445931051 0.0183613419 27388.6822 20 -229.6144809166 0.818E-03 0.9428070114 0.0183354337 28415.4804 21 -229.6144447648 0.778E-03 0.9418945906 0.0183415987 28759.6207 22 -229.6145831152 0.751E-03 0.9430429258 0.0183560977 29464.7976 23 -229.6149056399 0.788E-03 0.9455121418 0.0183977998 30185.3493 24 -229.6146538102 0.763E-03 0.9434418346 0.0183717291 30995.2822 25 -229.6147478282 0.737E-03 0.9442700281 0.0183873497 31751.8456 26 -229.6147129102 0.709E-03 0.9445141383 0.0183732445 31997.4328 27 -229.6147902840 0.702E-03 0.9447196999 0.0183919833 32998.8034 28 -229.6145259554 0.727E-03 0.9425996763 0.0183562641 34209.4263 29 -229.6143778494 0.717E-03 0.9414323403 0.0183350976 36685.2971 31 -229.6143817699 0.685E-03 0.9422992534 0.0183225555 37318.1791 32 -229.6144871304 0.672E-03 0.9428513458 0.0183407361 38214.3907 33 -229.6143864286 0.648E-03 0.9419903952 0.0183268393 38856.4056 34 -229.6143206142 0.632E-03 0.9419477551 0.0183111512 40283.6364 35 -229.6141382345 0.631E-03 0.9404654182 0.0182910589 40828.8361 36 -229.6140314078 0.623E-03 0.9397444844 0.0182765255 41544.7545 37 -229.6141350781 0.614E-03 0.9405438780 0.0182896841 41986.5584 38 -229.6142788701 0.615E-03 0.9418515867 0.0183052363 42422.3552 39 -229.6140753525 0.627E-03 0.9404137687 0.0182731363 43019.0444 40 -229.6141932533 0.622E-03 0.9407511149 0.0182987340 43661.1566 41 -229.6141077079 0.613E-03 0.9405422649 0.0182793169 44824.1478 42 -229.6140631951 0.599E-03 0.9404453902 0.0182694938 45458.0411 43 -229.6140769822 0.585E-03 0.9404419876 0.0182731372 46774.5837 44 -229.6141791129 0.581E-03 0.9410280364 0.0182886927 46992.7705 45 -229.6141594804 0.576E-03 0.9409402411 0.0182830423 47583.9490 46 -229.6140941544 0.567E-03 0.9409665659 0.0182664705 47705.0653 47 -229.6140073407 0.562E-03 0.9401879349 0.0182583377 48746.7797 48 -229.6140469097 0.563E-03 0.9405301616 0.0182628095 49434.0493 49 -229.6140020890 0.553E-03 0.9400302252 0.0182598077 49999.9292 50 -229.6139571072 0.544E-03 0.9397808940 0.0182526851 50718.4082 51 -229.6138874569 0.538E-03 0.9391213471 0.0182449044 51150.1996 52 -229.6139709063 0.527E-03 0.9403583914 0.0182480170 51802.4029 53 -229.6140340924 0.521E-03 0.9408688459 0.0182547640 52116.5896 54 -229.6140712366 0.512E-03 0.9411023504 0.0182633169 52918.3548 55 -229.6141640776 0.511E-03 0.9420867356 0.0182716908 53246.1517 56 -229.6141178097 0.504E-03 0.9417695809 0.0182649031 53790.4127 57 -229.6141490852 0.496E-03 0.9418998113 0.0182702667 54167.9739 58 -229.6140536878 0.483E-03 0.9410330679 0.0182591513 54312.8986 59 -229.6140006822 0.477E-03 0.9405837687 0.0182508441 55143.2159 61 -229.6139292931 0.481E-03 0.9402271799 0.0182381042 55458.5422 62 -229.6138102238 0.488E-03 0.9391619643 0.0182235264 55984.6173 63 -229.6137652962 0.482E-03 0.9385222955 0.0182209249 56482.5121 64 -229.6138156227 0.477E-03 0.9388451252 0.0182294989 57254.5470 67 -229.6139564921 0.472E-03 0.9397107092 0.0182532103 57403.2340 68 -229.6140538877 0.475E-03 0.9404237116 0.0182680831 57692.1178 69 -229.6139139218 0.489E-03 0.9391226545 0.0182527509 58360.8915 70 -229.6138847326 0.483E-03 0.9389364361 0.0182480526 59489.3351 72 -229.6138676615 0.478E-03 0.9387924258 0.0182483175 60562.6912 74 -229.6140081938 0.485E-03 0.9400517158 0.0182635168 60651.9059 76 -229.6139881001 0.473E-03 0.9400911231 0.0182589308 61127.6011 77 -229.6139867317 0.467E-03 0.9397904833 0.0182639395 61733.3668 78 -229.6140034982 0.461E-03 0.9399943510 0.0182648941 62182.2216 79 -229.6140034096 0.455E-03 0.9399551370 0.0182653234 63051.6508 81 -229.6138207009 0.465E-03 0.9384492973 0.0182418491 63283.1561 82 -229.6137985286 0.453E-03 0.9382146150 0.0182412256 64018.1919 83 -229.6138725097 0.454E-03 0.9389443811 0.0182494271 64872.7612 85 -229.6139077001 0.448E-03 0.9389912842 0.0182584843 65345.8438 86 -229.6139408565 0.444E-03 0.9392521089 0.0182628699 65562.2127 87 -229.6140126951 0.445E-03 0.9398395828 0.0182721929 66274.1488 88 -229.6139210237 0.449E-03 0.9391610953 0.0182587064 66726.4742 89 -229.6138461302 0.450E-03 0.9387236039 0.0182460384 66816.8126 90 -229.6138085515 0.447E-03 0.9385325325 0.0182402863 67886.7404 91 -229.6137087163 0.440E-03 0.9376974549 0.0182283022 67965.0547 92 -229.6137269986 0.436E-03 0.9377729274 0.0182318665 68064.9158 93 -229.6137347081 0.431E-03 0.9379240192 0.0182317785 68557.1806 94 -229.6137567389 0.427E-03 0.9381437093 0.0182338499 69506.4615 97 -229.6137927501 0.419E-03 0.9385992858 0.0182343999 69984.5342 98 -229.6137863855 0.415E-03 0.9385785218 0.0182341107 70712.1869 100 -229.6138197929 0.410E-03 0.9388730810 0.0182369389 71016.1155 102 -229.6137188628 0.408E-03 0.9381214744 0.0182224473 71127.9240 103 -229.6136040267 0.406E-03 0.9373028191 0.0182066819 71768.5028 104 -229.6136162963 0.402E-03 0.9374523176 0.0182072771 72386.2258 105 -229.6135625611 0.402E-03 0.9371096891 0.0181986451 72814.8899 106 -229.6135820504 0.399E-03 0.9372676773 0.0182003855 73675.7325 110 -229.6136179793 0.391E-03 0.9375643877 0.0182033532 73902.7713 111 -229.6136762135 0.392E-03 0.9379781185 0.0182118839 74538.9082 112 -229.6137123283 0.390E-03 0.9382419829 0.0182168001 76173.2231 115 -229.6137453704 0.373E-03 0.9384835959 0.0182216529 76257.5887 118 -229.6137945597 0.367E-03 0.9389466420 0.0182270752 76585.7914 119 -229.6137971587 0.364E-03 0.9389825211 0.0182269135 76881.7892 120 -229.6138032339 0.361E-03 0.9390871795 0.0182271387 77330.0687 121 -229.6137985668 0.358E-03 0.9390794828 0.0182260413 77473.4494 122 -229.6137748621 0.356E-03 0.9389943050 0.0182207078 77933.6568 123 -229.6137818191 0.353E-03 0.9390995374 0.0182199232 78509.2885 124 -229.6138051949 0.351E-03 0.9393240379 0.0182225703 79420.0197 125 -229.6138013618 0.345E-03 0.9393779585 0.0182202778 79673.6235 126 -229.6138109092 0.343E-03 0.9395407813 0.0182203817 80068.3500 127 -229.6137922170 0.340E-03 0.9393385805 0.0182183793 80277.7222 128 -229.6138560523 0.344E-03 0.9397764377 0.0182275134 80799.1958 129 -229.6138826047 0.342E-03 0.9398748868 0.0182331643 80821.5229 131 -229.6138770706 0.337E-03 0.9397627623 0.0182328951 81374.4391 132 -229.6138946009 0.335E-03 0.9398215411 0.0182360868 81625.4896 133 -229.6138516702 0.335E-03 0.9393592557 0.0182315752 81654.7157 134 -229.6138491343 0.333E-03 0.9394203263 0.0182293808 82141.1823 135 -229.6138143155 0.332E-03 0.9391473909 0.0182247125 82419.1221 136 -229.6138265435 0.325E-03 0.9393903744 0.0182232344 82686.4856 137 -229.6137972379 0.324E-03 0.9393098388 0.0182171853 83096.5102 138 -229.6137873720 0.322E-03 0.9391746616 0.0182165065 85713.3191 146 -229.6137697996 0.307E-03 0.9392618889 0.0182099537 86045.1984 147 -229.6137834831 0.306E-03 0.9394759369 0.0182100420 86328.1504 148 -229.6138314654 0.309E-03 0.9399390064 0.0182153014 86630.8330 149 -229.6138230586 0.307E-03 0.9399050021 0.0182135083 86931.4991 150 -229.6138615263 0.307E-03 0.9404455628 0.0182155507 87163.6069 151 -229.6138520466 0.305E-03 0.9404200528 0.0182135027 87486.3491 152 -229.6138620632 0.303E-03 0.9405202984 0.0182149329 88061.6324 153 -229.6138943315 0.303E-03 0.9408142163 0.0182183025 88299.0764 154 -229.6138601382 0.303E-03 0.9406087737 0.0182127370 89007.6099 155 -229.6138689247 0.301E-03 0.9407862264 0.0182127544 89200.7391 156 -229.6138747272 0.299E-03 0.9407650271 0.0182141612 89618.4645 157 -229.6138636117 0.298E-03 0.9406763953 0.0182125838 89855.0353 158 -229.6138915247 0.297E-03 0.9408826302 0.0182163211 90051.5464 159 -229.6139236235 0.297E-03 0.9411147831 0.0182211357 90373.3256 160 -229.6139634125 0.298E-03 0.9414100677 0.0182267938 90885.6498 161 -229.6139220381 0.291E-03 0.9411289048 0.0182205516 90983.9564 162 -229.6139105834 0.290E-03 0.9410098808 0.0182194596 91404.0051 163 -229.6139307987 0.289E-03 0.9412059739 0.0182212146 91909.9981 165 -229.6139007728 0.286E-03 0.9410574257 0.0182158344 92249.4721 167 -229.6138608510 0.284E-03 0.9407334435 0.0182103191 92620.3020 168 -229.6138204737 0.285E-03 0.9404508946 0.0182044602 92885.9692 169 -229.6138574418 0.286E-03 0.9406747748 0.0182105454 93479.8741 170 -229.6138633469 0.284E-03 0.9406677485 0.0182122289 94079.5141 171 -229.6139044963 0.286E-03 0.9410077554 0.0182175305 94259.9507 172 -229.6139089875 0.284E-03 0.9409702099 0.0182188157 94596.9924 173 -229.6138507446 0.281E-03 0.9404789223 0.0182116215 95026.0175 174 -229.6138464164 0.279E-03 0.9404871041 0.0182101559 95246.5916 175 -229.6138634510 0.278E-03 0.9405920470 0.0182127178 95691.1998 176 -229.6138453748 0.277E-03 0.9404430259 0.0182100877 96064.0352 177 -229.6138087101 0.278E-03 0.9401445889 0.0182054854 96382.7213 180 -229.6138115077 0.274E-03 0.9400885149 0.0182071864 96520.4809 181 -229.6138165241 0.273E-03 0.9401301421 0.0182077967 97447.6762 182 -229.6137898470 0.272E-03 0.9397988507 0.0182060832 97590.5833 184 -229.6137846306 0.270E-03 0.9396420413 0.0182066083 97603.6914 185 -229.6138601228 0.266E-03 0.9403821582 0.0182128985 97986.7299 186 -229.6138720348 0.265E-03 0.9405023730 0.0182139854 98576.7978 188 -229.6138849066 0.262E-03 0.9405227253 0.0182171887 98783.9548 189 -229.6138637389 0.262E-03 0.9403543193 0.0182144581 99155.7883 190 -229.6138576211 0.261E-03 0.9402791355 0.0182139909 99562.6330 191 -229.6138574165 0.259E-03 0.9402528991 0.0182146711 99769.7882 192 -229.6138312967 0.259E-03 0.9400500282 0.0182112614 ********** 193 -229.6138183709 0.258E-03 0.9399983759 0.0182087836 ********** 194 -229.6138177289 0.257E-03 0.9399813089 0.0182091604 ********** 195 -229.6138181575 0.256E-03 0.9401045231 0.0182074162 ********** 197 -229.6138065961 0.254E-03 0.9399744536 0.0182064623 ********** 198 -229.6137780422 0.250E-03 0.9398082742 0.0182020509 ********** 201 -229.6137208985 0.249E-03 0.9393280913 0.0181944097 ********** 202 -229.6137254333 0.247E-03 0.9393773009 0.0181948205 ********** ========== ================= =========== =============== =============== ================= Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 .. >>>>> [ RES MEM : 38.885296 GB ] [ VIRT MEM : 42.980614 GB ] <<<<< .. .. >>>>> [ WALL TIME: 383750.661164 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of generators 20963892 .. >>>>> [ RES MEM : 38.885296 GB ] [ VIRT MEM : 42.980614 GB ] <<<<< .. .. >>>>> [ WALL TIME: 383750.704618 s ] [ CPU TIME: ************** s ] <<<<< .. * Number of selectors 20963892 * Number of comb teeth 100 * pt2_n_tasks_max 638 Using pt2-matching weight in selection # PT2 weight 1.000000 # Total weight 1.000000 * Correlation ratio 0.8644076766822755 Summary at N_det = 20971520 ----------------------------------- # ============ ============================= State 1 # ============ ============================= # E -229.48885656 # PT2 -0.12486887 0.00024739 # rPT2 -0.12263751 0.00024297 # # E+PT2 -229.61372543 0.00024739 # E+rPT2 -229.61149407 0.00024297 # ============ ============================= N_det = 20971520 N_states = 1 * State 1 < S^2 > = 1.071836052757673E-002 E = -229.488856560819 Variance = 0.939377300888757 PT norm = 0.134888177788547 PT2 = -0.124868872452553 rPT2 = -0.122637505060536 E+PT2 = -229.613725433271 +/- 2.473906706299786E-004 E+rPT2 = -229.611494065879 +/- 2.429698773234429E-004 ----- Energy components ================= State 1 --------- Vnn = 161.108229778789 Ven = -858.586697188150 Vee = 238.670832942964 Vecp = 0.000000000000000E+000 T = 229.318777905577 Extrapolated energies ------------------------ State 1 =========== =================== minimum PT2 Extrapolated energy =========== =================== -0.1280 -229.62374944 -0.1331 -229.62731809 -0.1385 -229.63109295 -0.1457 -229.63036611 -0.1563 -229.62921826 -0.1738 -229.62764366 -0.2014 -229.62561799 =========== =================== * Number of unique beta determinants 2252423 * Number of unique alpha determinants 2179859 .. >>>>> [ RES MEM : 50.924034 GB ] [ VIRT MEM : 59.591255 GB ] <<<<< .. .. >>>>> [ WALL TIME: 410390.238657 s ] [ CPU TIME: ************** s ] <<<<< .. Davidson Diagonalization ------------------------ * Number of states 1 * Number of states in diagonalization 4 * Number of determinants 41943040 * Number of threads for diagonalization 72 * Memory(Gb) 64.69572049379349 ===== ================ =========== =========== Iter Energy S^2 Residual ===== ================ =========== =========== 1 -229.4888565610 0.010718 0.157E-02 2 -229.4975778320 0.012004 0.200E-03 3 -229.4979009221 0.012135 0.295E-04 4 -229.4979574323 0.012242 0.247E-05 5 -229.4979662427 0.012266 0.464E-06 6 -229.4979678977 0.012259 0.863E-07 7 -229.4979682326 0.012254 0.203E-07 8 -229.4979683151 0.012251 0.542E-08